Re: [Wien] Warning during x symmetry

[Fecher, Gerhard]

where is your structure from ?
if you have a cif file, transform the structure to P1 maybe on the Bilbao 
crytallographic server (take care on the relevant digits) and let the Wien2k 
initialisation do the job for you
check the structure in the structure editor after you accepted the one found by 
Wien2k, before continuing with symmetry

However on the bilbao server you find also other tools to convert the 
structures from one to another setup and/or file format (unfortumnately maybe 
not for Wien2k)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik15041...@gmail.com]
Gesendet: Mittwoch, 24. April 2024 13:04
An: A Mailing list for WIEN2k users
Betreff: [Wien] Warning during x symmetry

Dear Wien2k users,

I am started to simulate structure of NiS2 (file attached), 
which showed an warning during x symmetry


SPACE GROUP CONTAINS INVERSION
BUT ATOMS SHOULD BE SHIFTED BY  -0.   2.76745775  -1.60073365
(NOTE: You must convert carthesian to internal coordinates)
 alpha(3) .lt. 89.8; reset to 90.1
0.003u 0.000s 0:00.00 0.0%  0+0k 0+32io 0pf+0w


I have tried to change the origin by changing the coordinates. However, the 
changed structure exhibit Rmt overlap


Any comment would be highly appreciated.



with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Wannier

[Fecher, Gerhard]

did you see the occupancies, then you should know whether the orbital with or 
without star (*) belongs to the spin-orbit split  j=l+1/2 and j=l-1/2 orbitals
p_1/2 p_3/2
d_3/2 d_5/2
f 
but it is also clear from the energies, isn't it.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pluto via 
Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Dienstag, 9. April 2024 16:41
An: A Mailing list for WIEN2k users
Cc: pluto
Betreff: Re: [Wien] Wannier

Dear Prof. Blaha, dear All,

I would like to come back to the issue of the charge inside the sphere.
Our particular case is PtTe2, but it is general. Calculation are
spin-polarized with SOC, all atoms were disconnected/split (so I have
Pt, Te1, and Te2 atoms to make sure I can check all spin reversals on
different atoms etc).

RMTs are 2.5 for Pt and 2.48 for Te. Relevant parts of the case.outputst
are below. Obviously, Pt 5d and Te 5p are the most relevant, their
charges inside the sphere are approx. 0.85 and 0.5.

To avoid guessing, I would appreciate an explanation of the different
columns in case.outputst. What are the orbitals with the stars?

I am getting partial densities by using the qtl program, typically with
real-orbitals or Ylm basis.

For plotting fat bands, should I divide the numbers from case.qtlup/dn
by the charge inside the sphere?

Best,
Lukasz








Pt
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S   -5756.006478  -5756.005274  1.00  1.001.  T
   2S   -1010.356841  -1010.352378  1.00  1.001.  T
   2P*   -968.214397   -968.211103  1.00  1.001.  T
   2P-841.118352   -841.114494  2.00  2.001.  T
   3S-237.291552   -237.289470  1.00  1.001.  T
   3P*   -218.410048   -218.407658  1.00  1.001.  T
   3P-190.470613   -190.468370  2.00  2.001.  T
   3D*   -159.097230   -159.093734  2.00  2.001.  T
   3D-153.076620   -153.073194  3.00  3.001.  T
   4S -50.981008-50.976044  1.00  1.001.  T
   4P*-42.975137-42.970052  1.00  1.001.  T
   4P -36.321439-36.316745  2.00  2.001.  T
   4D*-23.227719-23.30  2.00  2.001.  T
   4D -21.990710-21.985156  3.00  3.001.  T
   5S  -7.469817 -7.438889  1.00  1.000.9996  T
   5P* -4.923501 -4.887281  1.00  1.000.9982  F
   5P  -3.830395 -3.787722  2.00  2.000.9950  F
   4F* -5.269117 -5.261410  3.00  3.001.  F
   4F  -5.015410 -5.007479  4.00  4.001.  F
   5D* -0.535208 -0.471416  2.00  2.000.8798  F
   5D  -0.438844 -0.372982  3.00  2.000.8505  F
   6S  -0.447897 -0.372441  1.00  0.000.4004  F

Te
   E-up(Ry)  E-dn(Ry)   Occupancy   q/sphere  core-state
   1S   -2323.039164  -2323.035820  1.00  1.001.  T
   2S-356.100549   -356.099048  1.00  1.001.  T
   2P*   -333.625439   -333.622392  1.00  1.001.  T
   2P-313.450684   -313.447864  2.00  2.001.  T
   3S -70.851197-70.848181  1.00  1.001.  T
   3P*-61.613361-61.609911  1.00  1.001.  T
   3P -57.853192-57.849769  2.00  2.001.  T
   3D*-41.564608-41.561402  2.00  2.001.  T
   3D -40.778403-40.775171  3.00  3.001.  T
   4S -12.052589-12.045197  1.00  1.001.  T
   4P* -8.878596 -8.871057  1.00  1.000.  T
   4P  -8.164923 -8.157381  2.00  2.000.  T
   4D* -3.107354 -3.094692  2.00  2.000.9965  F
   4D  -2.999823 -2.986687  3.00  3.000.9961  F
   5S  -1.135690 -1.047498  1.00  1.000.7392  F
   5P* -0.508181 -0.415232  1.00  1.000.5192  F
   5P  -0.450261 -0.357641  2.00  0.000.4739  F






On 2024-02-17 10:43, Peter Blaha wrote:
> Hi,
>
> Yes, for sure you can forget the "Blm" and most important are the
> "Alm".
>
> There are 2 problems:
>
> You may have some "Clm" (local orbitals), which could be dominating !
> While this is probably less important for real "semicore states" as
> you may not use them for PES, it might be important for something like
> C or O s states or Ti-4s,4p valence states. The problems can be
> avoided when modifying case.in1 and removing the local orbitals for
> the atoms with low valence states like O-2s, ; and for the atoms
> with semicore states, put the 4s as APW and the 3s as LO (2nd line in
> case.in1).
>
>
> The more critical problem is that the ALMs give you only the amplitude
> and phase INSIDE the atomic sphere.
>
> Checkout 

Re: [Wien] Basic Question on ELNES.

[Fecher, Gerhard]

n=3 l=2 is not the M_2,3 absorption edge,
please check a textbook on the notation of the X-ray absorption edges

(3d states of Fe are in the valence band anyway !)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Pranjal 
Nandi [pna...@ub.edu]
Gesendet: Montag, 18. März 2024 20:53
An: 曹迎迎 via Wien
Betreff: [Wien] Basic Question on ELNES.

Dear All,

I am a little confused on a basic knowledge.

In the ELNES programme where we design the innes file, there is an option to 
specify either K, L23 edge or put the values of n

When I choose L23, the values of n and l are automatically set to n=2 and l=1 .


  1.  Does it mean that when it calculates, it calculates for only the p 
electrons in the L shell? Or it takes the contribution of both, s & p? (I think 
it will be only p as the s orbitals do not participate in any interaction)



  1.  I am asking because if I want to calculate the M23 edge (for Iron as an 
example), is n=3 and l=2 the right parameter? That way it will calculate d 
orbital electrons only. But is it ok to ignore the contribution of p orbital? 
Maybe yes, because only the d electrons participate….but I am a little confused 
here.

It would be helpful if someone could kindly clarify this doubt for me.

Thank you.

Regards,
Pranjal


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Re: [Wien] strange(?) LOPW - Error

[Fecher, Gerhard]

Thank you

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Montag, 29. Januar 2024 09:38
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] strange(?) LOPW - Error

I crosschecked   lopw.f again.

It has a remark about an "experimental check", that not only the Overlap
matrix elements including phase factors are orthogonal, but already the
K-vectors are not linear dependent. The latter is a much faster check,
but maybe too restrictive.
When I remove this additional check, it runs through and the eigenvalues
look reasonable (and for k-vectors which run through, the eigenvalues
are identical (although the K attachments are different).

You may want to test this version.

Regards
Peter

Am 28.01.2024 um 12:20 schrieb Fecher, Gerhard:

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] strange(?) LOPW - Error

[Fecher, Gerhard]

Hallo Peter,
I observed some unexpected (maybe strange) behaviour of lapw1 (Wien2k Version 
23.2 compiled with OneAPI 23.1)
I wanted to test if there is a ferro- or antiferromagnetic coupling in MnGa4

1) I started with the regular structure (just spin polarized) I m-3m  1 Mn atom 
4 Ga atoms (MnGa4_aexp.struct)
this one was running without problems (a small (ferro) magnetic moment of 0.6 
seems to exist, I did not check energy and higher precesions),

2) then I made the antiferromagnetic structure P m-3m  with 2 Mn atoms and 8 Ga 
atoms  (MnGa4_afm-failes.struct) and named the Mn by 1 and two
here the  LOPW - Error (at the Ga atom, see below),

3) I splitted the Ga atoms in two groups P 4mm with 2 Mn and 2x4 Ga atoms 
(MnGa4_afm-2.struct) and named both Mn and Ga toms to distinguish same.
this one was running without problems, too (an antiferromagnetic mpoment of 
+-1.2 muB seems to exist).
(indeed, this splitting doesn't make much sense, from symmetry point of view)

In all three cases the structure in reduced P1 symmetry has the same lattice 
parameters and positions (2 Mn and 8 Ga)
all calculations were simply initialized with precision 1, the parameters in 
case.in1 are principally always the same, changing the precesion or other 
parameters in case 2) did not help. 
The error appeared independet on the magnetic setting in case.inst (ferro, 
antiferro, with and without magnetic moment at Ga).
(the same LOPW error appears when I replace Ga Z=31 by Ge Z=32 (not with Al or 
Au))

I wonder why this LOPW error appears in the P m-3m structure but not in the 
others.

(as the P 4mm structure has only 8 symmetry operations it would be faster to 
run the P m-3m structure (48 symmetry operations))

some detail of the error (note: running lapw1 -dn by hand has the same result 
as lapw1 -up):
the message at the end of case.scf1up (or output1up) is
:INFO  : LOPW-exhausted for atom3 PASS 1  had to reduce check 0.01
:INFO  : LOPW-exhausted for atom3 PASS 2  had to reduce check 0.005000
:INFO  : LOPW-exhausted for atom3 PASS 3  had to reduce check 0.002500
:INFO  : LOPW-exhausted for atom3 PASS 4  had to reduce check 0.001250
:INFO  : LOPW-exhausted for atom3 PASS 5  had to reduce check 0.000625

Ciao
 I don't expect an answer today, better have a nice weekend,
Gerhard


MnGa4_aexp.struct
Description: MnGa4_aexp.struct


MnGa4_afm-fails.struct
Description: MnGa4_afm-fails.struct


MnGa4_afm-2.struct
Description: MnGa4_afm-2.struct
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Re: [Wien] Atomic muffin tin potential output

[Fecher, Gerhard]

Dear Lukasz
you didn't tell which scattering program, is it similar to the one of Francesc 
Salvat and Ricardo Mayol (Computer Physics Communications 74 (1993) 358) ?
There is a subroutine (VCALC) in Salvats code that "creates" muffin tin 
potentials from the atomic potential.

If you like to use potentials from Wien2k. The muffin tin potential is constant 
(Zero) outside a certain distance from the core.
Therefore, one approach might be to calculate for an atom in a high symmetry 
structure (fcc or bcc) which is as close as possible to spherical
with a very large lattice parameter (much larger than the desired muffin tin 
radius where you cut the potential).  Maybe you can also play with the RMT's of 
the structure.  

There are various programs that use the muffin tin approach, starting with the 
one of Pendry (J.M. MacLaren et al. Computer Physics Communications 60 (1990) 
365—389),
more modern and fully relativistic the one of Hubert Ebert's group 
(https://www.ebert.cup.uni-muenchen.de) or others. These you can use to create 
the muffin tin potentials self consistently.
Depending on your needs you may have to change the real space meshes and output 
of these codes.

You may also use potentials and densities from other atomistic codes (e.g. the 
one of Robert D. Cowan) as a base to construct muffin tin potentials using a 
similar method as Salvat.

PS.: Last millenium,  I played around with such approximated muffin tin 
potentials for scattering phases and photoemission matrix elements (core level).
However, in many cases the results from pure atomic potentials had been better 
than those from the muffin tin approach.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pluto via 
Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Sonntag, 14. Januar 2024 02:14
An: A Mailing list for WIEN2k users
Cc: pluto
Betreff: [Wien] Atomic muffin tin potential output

Dear All,

An electron scattering program I am testing can take atomic muffin-tin
potential as an input.

Is there a convenient way to output such muffin tin potentials from
WIEN2k?

If not, then I would appreciate if you could advise on how to generate
such muffin tin potentials conveniently.

Best,
Lukasz
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Re: [Wien] lapw1.def failed

[Fecher, Gerhard]

Not to forget: where is the structure coming from ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila 
Dobysheva via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Samstag, 16. Dezember 2023 12:02
An: wien@zeus.theochem.tuwien.ac.at
Cc: Lyudmila Dobysheva
Betreff: Re: [Wien] lapw1.def failed

16.12.2023 10:37, shamik chakrabarti wrote:
> At the 7th cycle I got the following error;
> stop error
> error: command   /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c
> lapw1.def   failed
>  >   lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k
> 1064+165016io 8pf+0w
>  >   lapw0 (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k
> 4264+103984io 22pf+0w
> In error file it is written as "Error in LAPW1"

Failed here not lapw1.def, but command lapw1c with a standard argument
lapw1.def
You gave too little information. There should be some info, maybe in
case.dayfile, or .output1, :log
Is it in parallel mode or not?
Try to repeat in terminal the command
x lapw1 -c
sometimes its output is more informative.
What are other settings? case.in* files?
Check what happened in the first six iterations and compare the outputs
with those in the 7th.
Was computer well at that time? maybe some accident problem occurred?
Does the stop repeat at the same place?
and so long, and so forth...

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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Re: [Wien] WIENncm installation error

[Fecher, Gerhard]

I get no error
I just calculated the band structure of Fe bcc using the non-collinear 
WIEN2kNCM code without any problems !

copy or make a case.klist_band file
run lapw1 -band(note: ncm has only 
lapw1c)
make a case.insp input file
run spaghetti

Note1: It is xncm and NOT x from the regular Wien2k version to run the programs 
!
If the energy files do not have a different format, then it might be possible 
to run spaghetti of the regular version. I did not check that

Note2: the magnetic space group may differ from the nonmagnetic one, take care 
about the correct klist_band

Note3: spin up/down may not make sense due to site dependent directions of the 
magnetic moments, in general the spin polarisation is a vector and has not only 
a z-component.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 15. Dezember 2023 20:05
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] WIENncm installation error

It does not help when you let us know that you get an error .

Am 15.12.2023 um 17:40 schrieb Safikul Islam:
Dear Sir,

I am getting errors while executing "x tetra" for dos and "x 
spaghetti" for band structure calculations with WIENNCM. Perhaps the executing 
commands for WIENNCM are different from WIEN2k commands to calculate band and 
dos. Eagerly waiting for your suggestions for sorting out this problem.

Kind Regards,
Safikul Islam

x.html

--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] save_lapw problem with W2WEB

[Fecher, Gerhard]

Dear Peter,
thank you, I will test it and come back 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Mittwoch, 6. September 2023 09:57
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] save_lapw problem with W2WEB

Dear Gerhard,

Thanks for the report.

The w2web problem of save_lapw for parallel calculations will be fixed
in the next release. I'll change the "p" to "e" (2 places in savelapw.pl).

The other problems you report for save_lapw have historical reasons.
The old save_lapw did not have switches like -d, -f or -s.
Anyway, I've enabled all these combinations and further tried to enhance
the save_lapw against user errors.


clean_lapw:   .machinesXXX or .processesXXX will be removed.
when you do only a parallel calculation, there is no case.output1, but
only a output1_1. So at least this file needs to be kept.
I also will remove all empty files.

I'll send the new version to your private email for further testing
before release.

Best regards
Peter

Am 05.09.2023 um 12:06 schrieb Fecher, Gerhard:
> Dear Peter,
> I have an issue with save_lapw (Wien2k 23.2) when calling it from w2web after 
> a parallel calculation.
> using -d savedir (by checking the box: Save calculation in a directory as 
> specified) results in
>  save_lapw -d -eels savedir
> this does not happen for a non-parallel calculation.
> It seems that the p or -p from the parallel execution is transferred to the 
> "savelapw.pl" script
> and eels is executed because of "$cmdline .= " -eels" if ($p)" in line 50
> maybe its better to associate eels with a different character than p.
>
> further, from W2Web, when saving with old to a directory, the command is
>   save_lapw -o -d savedir
> and the -d overwrites -o such that the new saving scheme is used and not the 
> old one
>
> the same appears for save_lapw -o -f or save_lapw -o -s, or other 
> combinations where one of -d, -f, -s appears after -o.
> reason is the 'set new' in the save_lapw script in the parts
>case -[D|d]:
>case -[F|f]:
>case -[S|s]:
>
> I think 'set new' is not necessary to be repeated for -d, -f, -s, because it 
> is already done before the while statements,
> or is there a special need to have it always in such cases and to supress the 
> old saving scheme?
> (unset new appears only in -o and -nodel)
>
> In my tests, -d -eels savedir or -d -o savedir did not work at all, also from 
> command line.
>
> To use -o -d savedir, I also changed the following (mainly just copied from 
> the new scheme) in save_lapw:
> (but this should be cross-checked to be correct or complete)
>
> # old save scheme
> if ($?new) goto new
> echo 'Fallback to compatibility mode with "old" save_lapw'
> foreach i (clmsum clmup clmdn dmatup dmatdn dmatud vorbup vorbdn vorbud 
> struct vrespsum vrespup vrespdn eeceup eecedn r2v r2vdn r2v2 r2v2dn 
> r2v_nonloc r2v_nonlocdn r2v_half r2v_halfdn tausum tauup taudn )
> #old#if (! -z $file.$i && -e $file.$i )  cp -p $file.$i $savefile.$i
>  if ($savefile == "") then
>  set to = $i
>  else
>  set to = $savefile.$i:e
>  endif
> #if (-e $savedir/$to)  then
> #if !($?force) goto exists
> #endif
>  if !($?silent) echo "   $i -> $savedir/$to"
>  if (! -z $i && -e $i) cp -p $i $savedir/$to
> end
>
> set hftest=`grep "HYBRID EIGENVALUES" $file.scf`
> if($#hftest != 0) then
>  foreach i ( vectorhf vectorhfup vectorhfdn vectorhfso vectorhfsoup 
> vectorhfsodn energyhf energyhfup energyhfdn energyhfso energyhfsoup 
> energyhfsodn energyhf_rbz energyhfup_rbz energyhfdn_rbz weighthf weighthfup 
> weighthfdn weighthf_rbz weighthfup_rbz weighthfdn_rbz weighthfnoso 
> weighthfnosoup weighthfnosodn corewf corewfup corewfdn)
> #old#if (! -z $file.$i && -e $file.$i ) cp -p $file.$i $savefile.$i
>  if ($savefile == "") then
> set to = $i
>  else
> set to = $savefile.$i:e
>  endif
>  if !($?silent) echo "   $i -> $savedir/$to"
>  if (! -z $i && -e $i) cp -p $i $savedir/$to
>  end
>  echo "HF calculation detected and corresponding vectorhf, energyhf 
> and weighthf files are also saved (provided they are NO

[Wien] save_lapw problem with W2WEB

[Fecher, Gerhard]

Dear Peter,
I have an issue with save_lapw (Wien2k 23.2) when calling it from w2web after a 
parallel calculation.
using -d savedir (by checking the box: Save calculation in a directory as 
specified) results in
save_lapw -d -eels savedir
this does not happen for a non-parallel calculation.
It seems that the p or -p from the parallel execution is transferred to the 
"savelapw.pl" script
and eels is executed because of "$cmdline .= " -eels" if ($p)" in line 50
maybe its better to associate eels with a different character than p.

further, from W2Web, when saving with old to a directory, the command is
 save_lapw -o -d savedir
and the -d overwrites -o such that the new saving scheme is used and not the 
old one

the same appears for save_lapw -o -f or save_lapw -o -s, or other combinations 
where one of -d, -f, -s appears after -o.
reason is the 'set new' in the save_lapw script in the parts
  case -[D|d]:
  case -[F|f]:
  case -[S|s]:

I think 'set new' is not necessary to be repeated for -d, -f, -s, because it is 
already done before the while statements,
or is there a special need to have it always in such cases and to supress the 
old saving scheme?
(unset new appears only in -o and -nodel)

In my tests, -d -eels savedir or -d -o savedir did not work at all, also from 
command line.

To use -o -d savedir, I also changed the following (mainly just copied from the 
new scheme) in save_lapw:
(but this should be cross-checked to be correct or complete)

# old save scheme
if ($?new) goto new
echo 'Fallback to compatibility mode with "old" save_lapw'
foreach i (clmsum clmup clmdn dmatup dmatdn dmatud vorbup vorbdn vorbud struct 
vrespsum vrespup vrespdn eeceup eecedn r2v r2vdn r2v2 r2v2dn r2v_nonloc 
r2v_nonlocdn r2v_half r2v_halfdn tausum tauup taudn )
#old#if (! -z $file.$i && -e $file.$i )  cp -p $file.$i $savefile.$i
if ($savefile == "") then
set to = $i
else
set to = $savefile.$i:e
endif
#if (-e $savedir/$to)  then
#if !($?force) goto exists
#endif
if !($?silent) echo "   $i -> $savedir/$to"
if (! -z $i && -e $i) cp -p $i $savedir/$to
end

set hftest=`grep "HYBRID EIGENVALUES" $file.scf`
if($#hftest != 0) then
foreach i ( vectorhf vectorhfup vectorhfdn vectorhfso vectorhfsoup 
vectorhfsodn energyhf energyhfup energyhfdn energyhfso energyhfsoup 
energyhfsodn energyhf_rbz energyhfup_rbz energyhfdn_rbz weighthf weighthfup 
weighthfdn weighthf_rbz weighthfup_rbz weighthfdn_rbz weighthfnoso 
weighthfnosoup weighthfnosodn corewf corewfup corewfdn)
#old#if (! -z $file.$i && -e $file.$i ) cp -p $file.$i $savefile.$i
if ($savefile == "") then
   set to = $i
else
   set to = $savefile.$i:e
endif
if !($?silent) echo "   $i -> $savedir/$to"
if (! -z $i && -e $i) cp -p $i $savedir/$to
end
echo "HF calculation detected and corresponding vectorhf, energyhf and 
weighthf files are also saved (provided they are NOT on '$SCRATCH'"
endif

if (-e $file.scf )  mv $file.scf $savefile.scf
if(! $?nodel) then
if (-e $file.broyd1)  rm $file.broyd*
echo 'broyden files deleted, clm*, dmat*, vorb*, vresp*, tau*,  eece*, scf 
and struct files saved under' $savefile
endif
exit (0)

# new save scheme, includes input files etc.




Optional remark:
It would also be nice if the hidden .machinesXXX as well as other numbered 
(XXX) files are removed with clean_lapw and/or save_lapw.
For example, I guess the informations of all the case.output1up_XXX files is 
also contained in case.output1up
and similar for output1dn, eenergyup, energydn, and maybe others.
When using many cores, the things become sometimes a little unclear and after a 
while searching/inspecting becomes slow even though harddisc space doesn't 
matter much to me.

In version 21.1 I used the following (without removing empty files), but this 
might not be complete for 23.2:

echo "cleaning `pwd ` "
(ls $file.vec* $file.help* $file.vrespva* $file.vrespco* $file.clmsc0* 
$file.clmsc1* $file.clmscup0* $file.clmscup1* $file.clmscdn0* $file.clmscdn1* 
$file.clmval_* $file.clmvalup_* $file.clmvaldn_* $file.output0[1-9]0[0-9] 
$file.output00[1-9][0-9] $file.output0[1-9][1-9][0-9] $file.output1_*_proc* 
$file.output1up_*_proc* $file.output1dn_*_proc* $file.output2_* 
$file.output2up_* $file.output2upeece_* $file.output2dn_* $file.output2dneece_* 
$file.recprlist $file.scfdm_* $file.scfdmup_* $file.scfdmdn_* $file.dmat_[0-9]* 
$file.dmatup_[0-9]* $file.dmatdn_[0-9]* $file.dmatud_[0-9]* > cleanfilelist1 
)>& /dev/null
set a=`cat cleanfilelist1`
(ls $file.storeHinv* $file.nsh* $file.vint* $file.storeHinv* $file.nval* 
$file.broy* $file.*_old *~ $file.corew* fort.* ftn* *.error > cleanfilelist2 
)>& /dev/null
set a1=`cat cleanfilelist2`
(ls .command* .running* .lapw?para .time?_* .tmp? :parallel* This_file* 
.processes .script .mist* .time_* :log STDOUT $file.klist_[0-9]* $file.weight* 
.in.tmp* *.def *.scf1*_* *.scf2*_* *.tmp* > 

Re: [Wien] Question about units of density in density plots

[Fecher, Gerhard]

Thanks for the fast answer,

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Dienstag, 29. August 2023 09:53
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Question about units of density in density plots

Sorry, apparently the units are not mentioned in the UG. Since we also
wanted to plot potentials,... we prefered not to convert anything from
the standard (internal) wien2k units. I may add an input option similar
as in lapw5 later on ...

The units are standard   e/bohr^3.   this explains also the factor you
noticed of 6.7 ~= 1. / .529177^3

PS: prepare_xsf  is "obsolete". 3Ddens is orders of magnitude faster ...
PPs: I'll take over your suggestion of deleting empty files with clean_lapw

Best regards
Peter

Am 29.08.2023 um 08:51 schrieb Fecher, Gerhard:
> Dear Peter,
> I have a question about the units of the density when preparing 3d density 
> plots
> with prepare_xsf_lapw or 3ddens. For tests, I summed up the densities on a 
> 201^3
> mesh taken from the produced xsf files and received very different results.
> (see below). Indeed, I did not expect absolutely correct values for the number
> of electrons, but the values of the sums from prepare_xsf are larger and those
> from 3ddens are significantly lower.
> Therefore, I wonder which units are used (e-/A^3 ?).
>
> I used a simple cubic structure with 8 atoms and total 332 or 52 valence
> electrons. The results for a meshsize of about 0.02 A (201^3 points,
> dV=0.08A^3) are after summation approximately:
> - prepare_xsf tot=394.3  val=76.35 (was used with ANG)
> - 3ddens tot=58.4 val=11.3
> the ratio tot/val is equal for the two methods.
> both, the tot and val, values from prepare_xsf are about 6.7 times larger
> compared to those from 3ddens.
>
> What I try is to calculate the similarity of electron distributions. For this 
> I
> do not need the absolute values and so far the summations that I need are
> independent on the method after normalisation as also seen from the tot/val
> ratio.
> (Actually this was a test, and indeed, the core electrons used in tot are
> localised closer to the nuclei and one may not hit all of them completely.)
>
> Just a remark: I realized that prepare_xsf produced some thousand files that 
> are
> not removed with clean_lapw, is it possible to open all those files (*.def 
> etc.)
> in the script (under def_write_XXX) and may be at other places as SCRATCH
> instead of UNKNOWN, such that they are deleted automatically after each run?
>
> Sometimes it would be helpful if clean_lapw did not only delete all large but
> also all empty files, or are some empty files (e.g. after scf) still needed
> later? e.g. using (maybe with an additional switch -e):
>find . -type f -size 0 -delete
>find . -type f -empty -delete
>rm -rf $(find . -maxdepth 10 -type f -empty)
> or something similar ?
> (Indeed, one can change clean_lapw every year by oneself ;-))
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ___
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] Question about units of density in density plots

[Fecher, Gerhard]

Dear Peter,
I have a question about the units of the density when preparing 3d density plots
with prepare_xsf_lapw or 3ddens. For tests, I summed up the densities on a 201^3
mesh taken from the produced xsf files and received very different results.
(see below). Indeed, I did not expect absolutely correct values for the number
of electrons, but the values of the sums from prepare_xsf are larger and those 
from 3ddens are significantly lower.
Therefore, I wonder which units are used (e-/A^3 ?).

I used a simple cubic structure with 8 atoms and total 332 or 52 valence
electrons. The results for a meshsize of about 0.02 A (201^3 points,
dV=0.08A^3) are after summation approximately:
- prepare_xsf tot=394.3  val=76.35 (was used with ANG)
- 3ddens tot=58.4 val=11.3
the ratio tot/val is equal for the two methods.
both, the tot and val, values from prepare_xsf are about 6.7 times larger 
compared to those from 3ddens.

What I try is to calculate the similarity of electron distributions. For this I
do not need the absolute values and so far the summations that I need are
independent on the method after normalisation as also seen from the tot/val
ratio.
(Actually this was a test, and indeed, the core electrons used in tot are
localised closer to the nuclei and one may not hit all of them completely.)

Just a remark: I realized that prepare_xsf produced some thousand files that are
not removed with clean_lapw, is it possible to open all those files (*.def etc.)
in the script (under def_write_XXX) and may be at other places as SCRATCH
instead of UNKNOWN, such that they are deleted automatically after each run?

Sometimes it would be helpful if clean_lapw did not only delete all large but
also all empty files, or are some empty files (e.g. after scf) still needed
later? e.g. using (maybe with an additional switch -e):
  find . -type f -size 0 -delete
  find . -type f -empty -delete
  rm -rf $(find . -maxdepth 10 -type f -empty)
or something similar ?
(Indeed, one can change clean_lapw every year by oneself ;-))

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
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Re: [Wien] SOC value \zeta

[Fecher, Gerhard]

Dear German,
as mentioned by Peter
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09672.html
one may use the potential to estimate the spin-orbit coupling strength.
That is one may find the average of 1/r dV/dr by integration over space, 
taking care that the potential is not spherical (as in a free atom) and thus 
depends not just on r but also on theta and phi.
(potential files from lapw0: spherical part: case.vsp and non-spherical part: 
case.vns., check the mesh and if they contain V or r*V !)
- Care has to be taken on the singularity at the nucleus (r=0) as mentioned 
previously, check r_0 !
- But which space do you take for the integration in case you have different 
atoms ?
  the muffin tin spheres or some Bader basins ?
  This is also the problem when 'estimating' so called site specific magnetic 
moments, 
  the 'size' of the individual atoms in compounds is not known a priori  !

To calculate  you have to understand the wave functions in FPLAPW
as mentioned by Peter in
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22739.html
Note that the wave functions (of the valence electrons) are k-dependent
This you see from the spin orbit splitting of the bands that depends on the 
direction in k-space.
Maybe you also think too much in atomic physics, where the spin orbit splitting 
does not depend k or any direction.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk, 
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Donnerstag, 17. August 2023 17:43
An: A Mailing list for WIEN2k users
Cc: Samolyuk, German D.
Betreff: Re: [Wien] SOC value \zeta

Gerhard,

I wanted to know , i.e. part added to the hamiltonian 
resulting in eigenvalues and eigenvectors in case of added SOC and calculated 
using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can 
calculate from density matrix output.

Gavin,

Thank you, the references help, but I'd rather don't hack the code .

Thank you,

German


Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)

From: Wien  on behalf of Fecher, 
Gerhard 
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users 
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta

I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or 
the orbital moment (m_l) for each atom ?

The r dependence tells you already that there is no single value for 'zeta = 
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however 
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the 
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for 
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger 
the closer they are (in average) to the nucleus) and small for semi-core or 
valence level, as these electrons are in average farer away from the nucleus.

Check the manual how to have the orbital moments printed.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk, 
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta

Dear colleagues,

I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to 
analyze magnetic anisotropy energy in YCo_5 intermetallic.

As it was explained in few presentation discussing SOC implementation in wien2K 
it's added in following form

\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.

Question: is it possible to output value \zeta for each atom, orbital moment?

I cant find it in output files and was not able to find following  discussion 
in archive.

Thank you,

German

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138

Re: [Wien] SOC value \zeta

[Fecher, Gerhard]

I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or 
the orbital moment (m_l) for each atom ?

The r dependence tells you already that there is no single value for 'zeta = 
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however 
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the 
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for 
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger 
the closer they are (in average) to the nucleus) and small for semi-core or 
valence level, as these electrons are in average farer away from the nucleus.

Check the manual how to have the orbital moments printed.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk, 
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta

Dear colleagues,

I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to 
analyze magnetic anisotropy energy in YCo_5 intermetallic.

As it was explained in few presentation discussing SOC implementation in wien2K 
it's added in following form

\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.

Question: is it possible to output value \zeta for each atom, orbital moment?

I cant find it in output files and was not able to find following  discussion 
in archive.

Thank you,

German

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Surface dipole of a metal

[Fecher, Gerhard]

Maybe you find something useful in:
Springer Tracts in Modern Physics Vol. 85 Solid Surface Physics  (1979)
J. HöIzl F.K.Schulte "Work Function of Metals"

It should be available online as pdf


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Dienstag, 6. Juni 2023 18:37
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Surface dipole of a metal

Dear Saeid,

Thanks for the suggestion. One can certainly calculate a surface dipole for an 
adsorbate using the method you suggest, subtracting that for a clean surface 
from the adsorbed case.

However, what I want is the dipole of just the metal, e.g. the classic 
Lang-Kohn form https://doi.org/10.1103/PhysRevB.3.1215. I want to separate the 
dipole from the mean-inner potential component.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Tue, Jun 6, 2023, 11:26 mailto:sjal...@sci.ui.ac.ir>> 
wrote:

Dear Prof. Laurence Marks,
Hi,
Thank you for your inquiry. Calculating the surface dipole of a metal can be an 
interesting and challenging task. While I cannot provide a personal account of 
testing the DIPOLE option in AIM, I can suggest an approach that might be 
helpful.

The surface dipole moment, denoted as $\mu$ in Debye, can be calculated using 
the Helmholtz equation:

$\Delta\Phi = \frac{1}{2\pi\Theta}\frac{\mu}{A}$,

where $\Delta\Phi$ is the work-function change in eV, $A$ is the area per 
($1\times1$) surface unit cell in $\text{\AA}^2$, $\Theta$ represents the 
adsorbate coverage in monolayers. The equation expressing the surface dipole 
moment is given by Eq. (4) of  Ref. [Physical Review B, 73, 165424 (2006)], see 
also Fig. 2 of this reference, where $\mu$ and $\Delta \Phi$ are shown as a 
function of coverage for O in the fcc-hollow site.

The work function, as the difference between the electrostatic potential in the 
middle of the vacuum and the Fermi energy of the slab, can be calculated using 
Eq. (1) of  Ref. [http://dx.doi.org/10.1016/j.commatsci.2009.09.027], you would 
also see Fig. 2 of [http://dx.doi.org/10.1063/1.3486216].

I hope this suggestion is helpful to you. Should you have any further questions 
or require more specific guidance, please feel free to ask.
Good luck with your research!
Warmest Regards,
Saeid




Quoting Laurence Marks 
mailto:laurence.ma...@gmail.com>>:

I wonder if anyone has a good suggestion for calculating the surface dipole of 
a metal (e.g. Al). The DIPOLE option in aim might do it, although I have no 
idea if that works. If anyone has tested it please let me know; alternatively, 
if you have an inspiration on how to test it against a calibrant that would be 
informative.

I am always hopeful...

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi



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Re: [Wien] contradictory band gap in case.scf and band.agr

[Fecher, Gerhard]

Why don‘t you just tell your structure ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Samstag, 10. September 2022 13:20
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] contradictory band gap in case.scf and band.agr

Dear Gavin

Thanks for your reply.
I have checked with both the approaches and I am having same problem in both 
the cases.

On Sat, Sep 10, 2022, 4:24 PM Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

I have probably overlooked in your conversion when you mentioned whether you 
were using a shifted or non-shifted k-mesh; If you happened to have used a 
shifted k-mesh in your perovskites calculation, then you might try the 
calculation again with a non-shifted k-mesh during "x kgen":

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html

Kind Regards,

Gavin
WIEN2k user

On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:
Thanks Prof. Marks for your suggestions.

My system is non-sp and non-SO type.

I didn't do any mistake with k-path as Its a cubic system and its brillouin 
zone is very simple.

I do agree with the k-mesh as with very fine mesh narrow band gap systems may 
show metallic character.
In one of my case it is happening.


But in a separate case where I didn't change the k-mesh after SCF for band 
structure calculation, the band structure should show the same band gap as I am 
getting with the grep command. No?

Thanks
Bhamu

On Sat, Sep 10, 2022, 3:11 PM Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
I can think this can occur in numerous ways, all a minor mistake:

1. You forgot to include -orb when you did the bands.
2. You had too small a k-mesh for the scf, the fine one for the bands shows a 
metal.
3. Your grep showed just the "up" spin, not both.
4. You did not fully converge.
5. You forgot -so in the band.
6. You have a mistake in your k-mesh for the bands.
7. Something else similar.

Just my guesses, I suggest you check carefully. Number 7 is most likely.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu 
mailto:kcbham...@gmail.com>> wrote:
Dear Users

Greetings,

I am trying to compute the band structure of some ABX3 perovskites systems with 
Wien2k_19.2 compiled with intel compilers.
When I grep the band gap from case.scf, I am getting some values (~0.7eV) while 
when I plot the band structure, the VBM is significantly crossing the Fermi 
level and the gap between CBM and VBM is much lesser than the one I grepped 
from case.scf file.
In some case, VBM and VBM are overlapping while case.scf file is showing a 
clear band gap.

I have updated Fermi energy in case.insp files.

I never faced such an issue in the past.

I am wondering if you would like to help me out.

Regards
Bhamu

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Re: [Wien] how to change user name & password for w2web gui

[Fecher, Gerhard]

Maybe you wish to keep your sessions, then you should delete onle the file, and 
not the complete .w2web directory.
YOURHOME/.w2web/YOURHOST/conf/w2web.users
this will only remove the username and password, which will be recreated with 
new values when calling w2web (it will ask you for name, host, password and 
port).

Maybe you need to killall w2web before doing the changes.

In case you change the computer, you may also wish to transfer the w2web 
sessions folder from the old computer to the new one, and you can continue to 
work as before.
(supposed you have installed Wien2k correctly and took care on host names etc.)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik15041...@gmail.com]
Gesendet: Donnerstag, 14. Juli 2022 18:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] how to change user name & password for w2web gui

Dear Shahid,

 Remove .w2web from the home directory. After that run 
userconfig_lapw at the directory in which wien2k is installed. After that 
source .bashrc & then run w2web in the terminal. It will then ask for user id & 
password for GUI.

with regards,

On Thu, 14 Jul 2022 at 17:50, Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

See past mailing list posts.  For example:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15629.html


On 7/14/2022 6:13 AM, Shahid Mahmood Chaudhry wrote:

Please share how this problem solved? because I want to change the Password.


Thanks


From: Wien 

 on behalf of shamik chakrabarti 

Sent: Thursday, July 14, 2022 11:43:47 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] how to change user name & password for w2web gui

The problem is solved. Thank you

On Thu, 14 Jul 2022 at 13:43, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Dear Wien2k users,

  I want to change the user name & password of w2web 
gui. Please suggest how to do it?

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] init_phonon_lapw, strange behaviour

[Fecher, Gerhard]

Dear Peter or Pavel,
If running init_phonon for n cases using for init option "2", run init_lapw 
(batch mode) for every second case for positive and negative displacement, 
then the last structure (n)  is wrong and has the same displacement as the last 
but one (n-1).
When running init_lapw for all cases the structures for n-1 and n are 
different, as they are supposed to be.

It's strange that it always happens only for the last case, however, I did not 
analyse the script in detail.
Wien2k Version 21.1, I do not remember whether it was always like that, as I 
didn't calculate phonons for some years.

Example for 6 cases, the structures case_5.struc and case_6.struc are the same, 
_1 and _2, _3 and _4, are ok, that is these 2 pairs have opposite displacements
Example for 8 cases, the structures case_7.struc and case_8.struc are the same, 
_1 and _2, _3 and _4, _5 and _6 are ok, that is these 3 pairs have opposite 
displacements

For test I attached a case.d45 file for the latter case.

Another small thing:
the command in lines 157 and 176
cp .lcore
forces an error message because .lcore does not exist anymore, maybe it is a 
left over from an old version.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz



PtPdLuIn.d45
Description: PtPdLuIn.d45
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Re: [Wien] Temperature

[Fecher, Gerhard]

This is a repeated question that is not related to Wien2k but can be easily 
answered by reading a good textbook on solid state physics


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Algerian 
Researcher [jazai...@gmail.com]
Gesendet: Mittwoch, 13. Juli 2022 23:00
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Temperature

At 0 K a material may be a metal or semiconductor (or insulator). The 
conduction band represents the band of empty states at 0K which are the states 
which will be filled with electrons at high temperatures.
Practically there is no tangible difference between 0K and room temperature 
(300K), therefore a material if it is insulator at 0K will still insulator 
because as you said 2 meV is insufficient to cause transition from band to 
conduction band.
At high temperatures (around 1000 K) we feel a change in electronic properties.

--


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Re: [Wien] Bi almost cubic

[Fecher, Gerhard]

Hallo Peter,
you are right, the pseudo gaps should vanish after the change of symmetry, I 
was just wondering why the transition seemed to be not continouus and did not 
think too much about the k-points (I am on the road and can't use our cluster 
to check 100^3 or more)

Maybe Pablo can test with smaller changes and much more k-points how the 
transition and the band splittings develop with the parameters.

PS.: I just do not remember that I ever was asked to shift the atom positions 
after x symmetry. For test reasons I tried several times calculations using P1, 
in particular for hexagonal structures with only few atoms,
or because I forgot something when starting with a cif file in P1. 

PSS: the k-meshers were identical as I used them long time ago, where I found a 
solution of the optimisation close to z=1/4 after I used "wrong" start 
structural parameters in a calculation and finished it more or less for fun to 
see the energy but not DOS, etc..

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 8. Juli 2022 13:07
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Bi almost cubic

Plot the bands and you will "understand" the minimum at EF in the 2-atom
structure when you consider how the tetrahedron method works (i.e. by
connecting bands according to energy (and not character). Due to the
finite k-mesh you get a lot of "avoided" crossings and a pseudogap in
the DOS.

Try a mesh of 100**3 or even 200**3 k-points for the DOS (probably you
still get some artefacts at EF, but they should be "smaller".

It is a nice example of Fermi surface nesting and a resulting Peierls
distortion.


PS: I don't think anything has changed in sgroup. It finds the identical
SG for both structures, but with c/2. And in addition, it shifts the
origin, so that the Bi atom sits at the origin.

PPS: The 2 k-meshes should NOT be identical for the 1 and 2 atom cells,
but as close as possible be of similar k-point density.

Am 08.07.2022 um 12:22 schrieb Fecher, Gerhard:
> Hallo Peter,
>
> b) I did that for all tested structures P1 and the one after sgroup/symmetry
>
> the Fermi energy is slightly different (0.4092709547 or 0.4104773792) if one 
> compares the different structures,
> and, if one plots the density of states as Pablo did they are also clearly 
> different
> In the original structure with 2 atoms in the cell, one has a very clear 
> minimum at the Fermi energy,
> in the reduced structure with only one atom and c/2, one has a high density 
> of states at the Fermi energy.
> I performed both calculations with 25x25x25 initial k-mesh and otherwise also 
> identical parameters
>
> For 1 atom c/2 one has 2 half filled bands crossing the Fermi energy==> 
> clearly metallic
> For 2 atoms c, the bands are nearly filled up to Ef or empty (within 0.01 
> electrons) at the used parameters ==> clearly semimetallic
>
> I do not remember that sgroup asked to change the structure (warning: !!! 
> Unit cell has been reduced. sgroup found: 166 (R -3 m) )
> in the possibly very old version that I used in the past for my calculations 
> with x=1/4
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter 
> Blaha [peter.bl...@tuwien.ac.at]
> Gesendet: Freitag, 8. Juli 2022 11:50
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Bi almost cubic
>
> This is the effect of:
>
>
> a) a complicated "folding" of the BZ together with a shift of origin.
>
> b) Plot the band structures (use xcrysden in the hexagonal setting to get 
> "identical k-mehes".
>
> c) you will see that some bands at some k-points agree, others do not and 
> they are very complicated to trace by backfolding.
>
> d) In any case it should become obvious what the DOS at EF looks so 
> different. It is most likely a k-mesh problem (you should use enormous 
> unshifted meshes), but still, the Tetrahedron method has no problems for the 
> DOS at EF in the small one-atom cell since all bands g

Re: [Wien] Bi almost cubic

[Fecher, Gerhard]

Hallo Peter,

b) I did that for all tested structures P1 and the one after sgroup/symmetry

the Fermi energy is slightly different (0.4092709547 or 0.4104773792) if one 
compares the different structures,
and, if one plots the density of states as Pablo did they are also clearly 
different
In the original structure with 2 atoms in the cell, one has a very clear 
minimum at the Fermi energy,
in the reduced structure with only one atom and c/2, one has a high density of 
states at the Fermi energy.
I performed both calculations with 25x25x25 initial k-mesh and otherwise also 
identical parameters

For 1 atom c/2 one has 2 half filled bands crossing the Fermi energy==> clearly 
metallic
For 2 atoms c, the bands are nearly filled up to Ef or empty (within 0.01 
electrons) at the used parameters ==> clearly semimetallic

I do not remember that sgroup asked to change the structure (warning: !!! Unit 
cell has been reduced. sgroup found: 166 (R -3 m) )
in the possibly very old version that I used in the past for my calculations 
with x=1/4

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Freitag, 8. Juli 2022 11:50
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Bi almost cubic

This is the effect of:


a) a complicated "folding" of the BZ together with a shift of origin.

b) Plot the band structures (use xcrysden in the hexagonal setting to get 
"identical k-mehes".

c) you will see that some bands at some k-points agree, others do not and they 
are very complicated to trace by backfolding.

d) In any case it should become obvious what the DOS at EF looks so different. 
It is most likely a k-mesh problem (you should use enormous unshifted meshes), 
but still, the Tetrahedron method has no problems for the DOS at EF in the 
small one-atom cell since all bands go through EF in a straight line and you 
get a metal.

For the doubled cell, there are many "pseudo gaps" and the Tetrahedron method 
will make a completely different interpolation for the bands and if your k-mesh 
is not VERY dense, give you a semimetal (or "gap").


Otherwise, the results are "identical" as they should, but you have to be 
careful with the interpretation.


When A is changed to 0.25;

R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM   1: X=0.2500 Y=0.2500 Z=0.2500
ATOM   1:X= 0.7500 Y=0.7500 Z=0.7500
Bi NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
---
sgroup gives this warning;

warning: !!! Unit cell has been reduced.
sgroup found: 166 (R -3 m)

and the cell is reduced to;

R   LATTICE,NONEQUIV.ATOMS:  1 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 11.207870 90.00 90.00120.00
ATOM   1: X=0. Y=0. Z=0.
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.0
-
which is "semicubic" with an angle;

Angle is 87.539 deg
and only one Bi atom in the cell, now in the corners

And in this reduced Bi structure the "gap" at Ef in DOS disappears.

What I see is that with A=0.249 (0.25-0.001) and A=0.2499 (0.25-0.0001)
the DOS have a "gap" and they are quite symilar, but with the addition of the 
0.0001 (A=0.25) the cel is reduced and the "gap" disappears.

I hope that this answers your questions and becomes clear what I am trying to 
show.
Saludos

Pablo





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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] Bi almost cubic

[Fecher, Gerhard]

Hallo Pablo,
you are right, something strange happens if one accepts the suggestion of 
sgroup and/or symmetry.
Unfortunately I can not clearly find out anymore which version of Wien2k I used 
some years ago (only hint, the .struct files did not contain the part "Precise 
positions").

Peter (or someone else who knows the subroutines well) should check what is 
wrong with the new structure or symmetry operations.

When accepting the suggested changes the result is a metal as you observed.

I checked by using the structure in P1 (struct is below), in that case the 
semimetallic character is kept if I strictly use P1 (note in hexagonal setup 
one has 6 atoms in the cell, if interested I can send it in P1, too).
(Note one has to ignore some warnings during initialisation. Even if a 
calculation in P1 may be in general a bad idea with respect to calculation 
time, I do not see why I "MUST" shift the atomic positions while using P1 )

I also played another -- possibly nasty --  trick, I accepted everything of 
sgroup and symmetry (resulting in .struct with only 1 atom and half c), then I 
inserted the symmetry operations into the initial structure file (with 2 atoms 
and original c)
and continued with the initialisation with this .struct file, in that case, the 
semimetallicity of Bi was kept.

PS.: the program findsym (see https://stokes.byu.edu/iso/findsym.php)  reduces 
the structure with z=1/4 in the same way as sgroup (just with the atom at 3b 
and not 3a, what should principally not matter),
however, it uses consistently hexagonal set up and not a mixture of hexagonal 
lattice parameters with rhombohedral atomic positions, which is indeed an 
unlucky choice.

PSS.: The symmetry checker of Eneavor (a commercial crystallographic program) 
did not reduce to a one atom structure, for unknown reason.

Note the following structure has experimenta a and c from the Pearson database.

blebleble  
P   LATTICE,NONEQUIV.ATOMS:  2 1_P1
MODE OF CALC=RELA unit=bohr
  8.966184  8.966184  8.966184 57.227000 57.227000 57.227000   
ATOM  -1: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 8
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.7500 Y=0.7500 Z=0.7500
  MULT= 1  ISPLIT= 8
Bi2NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   2  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0-0.
 0 0 1-0.
   1
-1 0 0 0.5000
 0-1 0 0.5000
 0 0-1 0.5000
   2
Precise positions
   0.250   0.250   0.250
   0.750   0.750   0.750


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Freitag, 8. Juli 2022 01:15
An: A Mailing list for WIEN2k users
Betreff: [Wien] Bi almost cubic

Dear Gerhard,

The optimized cell is;
---
R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM   1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM   1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000

with two atoms in the cell
XYZ = A and 1-A
A=0.23592070 and 1-A=0.76407930

When A is changed to 0.25;

R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM   1: X=0.2500 Y=0.2500 Z=0.2500
ATOM   1:X= 0.7500 Y=0.7500 Z=0.7500
Bi NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
---
sgroup gives this warning;

warning: !!! Unit cell has been reduced.
sgroup found: 166 (R -3 m)

and the cell is reduced to;

R   LATTICE,NONEQUIV.ATOMS:  1 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 11.207870 90.00 90.00120.00
ATOM   1: X=0. Y=0. Z=0.
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.0
-
which is "semicubic" with an angle;

Angle is 87.539 deg
and only one 

Re: [Wien] Bi almost cubic

[Fecher, Gerhard]

I used experimental as well as optimized lattice parameters
for fixed z=0.25 and optimized z

I don't Know what you call semicubic. The lattice parameters you give do not 
result in a cunic structure.
It seems you changed the lattice parameter and not the z-parameter

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Donnerstag, 7. Juli 2022 19:01
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Bi almost cubic

Comments below




Some 5 years ago I was interested in the total energy of Bi and checked what 
happens with Bi if setting z=1/4
using PBE the semimetallic character (or nearly semimetallic with SO) was 
conserved.
The band structure between z=0.23457217 and 1/4 was not much different

Is your total energy changing continously ?

Z   Ene
0.249;   -86326.25852144
0.2499; -86326.25475092
0.25; -43163.12738079*2=-86326.25476158
Was, for z=0.25, the cell reduced to a semi-cubic with only one atom in the 
cell?

Ciao
Gerhard

Saludos
Pablo

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 6. Juli 2022 23:44
An: A Mailing list for WIEN2k users
Betreff: [Wien] RV: Bi almost cubic

Dear WIEN2k community,
Its me again reporting something that does not seem correct;
Bi is almost cubic, next to Po, the only element with a true simple cubic unit 
cell

Bi unit cell parameters;

R   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM  -1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM  -1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
__
If XYZ => 0.25
the cell reduces to half and is almost a cube with a little distortion in the 
111 direction with an angle of 90 => 87.54
What atracted me was that the compound almost has a gap at Ef, with the above 
structure XYZ=0.2359
but if this atomic position is moved towards
XYZ=0.2359 => 0.25
the "gap" diminishes, but it does not disappear even at
XYZ=0.2499
but if XYZ=0.25
then, as mentioned above, the cell is reduced and the "gap" disapears
As can be seen, with
XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it 
disappears
My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are 
almost the same but with XYZ=0.25 the cel reduces, but still it should give the 
same DOS.

Cheers

Pablo
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Re: [Wien] Ab inition and DFT

[Fecher, Gerhard]

This is an unsuitable question, you ask what is the difference between
"from the beginning" and "density functional theory"

probably one can speculate whether you might mean
   " What is the difference between "Hartre Fock", "Hohenberg Kohn", and "Kohn 
Sham" theoretical approaches to the elecstronic structure of atoms, molecules, 
or solids?"
In that case, a good textbook  or the original works might help you the latter 
rather better than second hand multiple genealogy references ==> do your study 
ab initio !

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von ben amara 
imen [imen.benama...@gmail.com]
Gesendet: Mittwoch, 6. Juli 2022 15:18
An: w...@theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Ab inition and DFT

Dears users

Can someone please  explain the difference between ab initio calculation and 
DFT.

As I know , ab initio calculation is based on wave function without any 
empirical parameters . DFT is based on density of charge but it uses the 
empirical parameters (within Exchange-correlation potentiel PBE , GGA..).

Is it correct ?.

If it is correct , why some papers consider DFT as ab initio calculation.

Thanks


Best regards
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Re: [Wien] Bi almost cubic

[Fecher, Gerhard]

I cannot reproduce your result

Some 5 years ago I was interested in the total energy of Bi and checked what 
happens with Bi if setting z=1/4
using PBE the semimetallic character (or nearly semimetallic with SO) was 
conserved.
The band structure between z=0.23457217 and 1/4 was not much different

Is your total energy changing continously ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 6. Juli 2022 23:44
An: A Mailing list for WIEN2k users
Betreff: [Wien] RV: Bi almost cubic

Dear WIEN2k community,
Its me again reporting something that does not seem correct;
Bi is almost cubic, next to Po, the only element with a true simple cubic unit 
cell

Bi unit cell parameters;

R   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM  -1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM  -1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
__
If XYZ => 0.25
the cell reduces to half and is almost a cube with a little distortion in the 
111 direction with an angle of 90 => 87.54
What atracted me was that the compound almost has a gap at Ef, with the above 
structure XYZ=0.2359
but if this atomic position is moved towards
XYZ=0.2359 => 0.25
the "gap" diminishes, but it does not disappear even at
XYZ=0.2499
but if XYZ=0.25
then, as mentioned above, the cell is reduced and the "gap" disapears
As can be seen, with
XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it 
disappears
My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are 
almost the same but with XYZ=0.25 the cel reduces, but still it should give the 
same DOS.

Cheers

Pablo
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Re: [Wien] Temperature

[Fecher, Gerhard]

Dear Brik,
What do you mean with "I know there is no semiconductor at 0 kelvin" ?

In general, every semiconductor is an insulator, that is, these are materials 
with a band gap just above the Fermi energy (highest occuoied state at 0K).
The size of the band gap is used to distinguish semiconductors (small gap) and 
insulators (large gap). However, the terms "small" and "large" are fuzzy and 
one cannot give just one value that defines a border.

At elevated temperatures electrons are excited into the conduction band and the 
material  is able to carry a (small) electric current that depends exponetially 
on Temperature and band gap.
The larger the band gap the higher the temperature needed to detect that 
current. 

Depending on some strange point of views you could also say "I know that all 
metals are at Zero temperature either insulators or superconductors or both at 
once",
but I don't think that this is a good idea.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Brik Hamida 
[hmd.b...@gmail.com]
Gesendet: Montag, 4. Juli 2022 19:09
An: wien-requ...@zeus.theochem.tuwien.ac.at
Cc: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Temperature

Dear users

With Wien2k  I was calculated the band structure of one material which is a 
semiconductor . The DFT calculations in wien2k are carried at T=0 kelvin. AS  I 
know there is no semiconductor at 0 kelvin. So How we can explain the 
semiconductor nature at 0 kelvin with dft calculation ?

Best regards
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Re: [Wien] L2main - QTL-B Error

[Fecher, Gerhard]

is your structure file correct ? RMT ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 長谷泉 
[i.h...@aist.go.jp]
Gesendet: Donnerstag, 30. Juni 2022 07:47
An: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] L2main - QTL-B Error

Dear Dr. Kamlesh,

> I am using WIEN2k_19.1. I am running perovskite material of space group 
> 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 
> 5% but I am getting the following error during running scf calculations.

The space group of simple perovskite structure is #221(Pm-3m).  As Dr. Abo 
pointed,  wrong space group setting may induce QTL-B error. Uploading your 
case.struct here may help to solve your problem.

Best Regards,

Izumi Hase
AIST, Japan



国立研究開発法人　産業技術総合研究所

電子光基礎技術研究部門　超伝導エレクトロニクスグループ

主任研究員　　　長谷　泉

tel: 029-861-5147  fax: 029-861-5569

e-mail:   i.h...@aist.go.jp



差出人: Wien  が Peeyush Kumar Kamlesh 
 の代理で送信
送信日時: 2022年6月29日 14:46
宛先: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien@zeus.theochem.tuwien.ac.at 

件名: [Wien] L2main - QTL-B Error

Dear Users,
Greetings!
I am using WIEN2k_19.1. I am running perovskite material of space group 
225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 
5% but I am getting the following error during running scf calculations.
__

hup: Command not found.

LAPW0 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW2 - FERMI; weights written

LAPW2 END

LAPW2 END

LAPW2 END

LAPW2 END

SUMPARA END

CORE  END

MIXER END

ec cc and fc_conv 0 0 1

in cycle 2ETEST: 0   CTEST: 0

hup: Command not found.

LAPW0 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW2 - FERMI; weights written

LAPW2 END

LAPW2 END

LAPW2 END

LAPW2 END

SUMPARA END

CORE  END

MIXER END

ec cc and fc_conv 0 0 1

in cycle 3ETEST: 0   CTEST: 0

hup: Command not found.

LAPW0 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW1 END

LAPW2 - FERMI; weights written

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

L2main - QTL-B Error

cp: cannot stat '.in.tmp': No such file or directory



>   stop error

 __

Kindly help!

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Re: [Wien] MMINT

[Fecher, Gerhard]

Besides the things Peter and Laurence mentioned, you should check that all 
critical points were found by the AIM analysis.
Note: the Morse sum needs to be Zero, otherwise not all critical points were 
found and your basins may be wrong (see the manual of Critic 2 about such 
problems).

There is another program for QTAIM analysis, Critic2, that is interfaced to 
Wien2k and that is doing a good job:
 https://aoterodelaroza.github.io/critic2/
 (see also Computer Physics Communications 185 (2014) 1007–1018)


Some time ago Alberto Otero de la Roza or Victor Luana made a lot of 
advertisement for it here in the forum, I wonder why they are quiet in this 
case.

PS.: I don't think that it is a good idea to use different basins for up and dn 
(... a) In the second ...)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Dienstag, 28. Juni 2022 09:03
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] MMINT

This puzzle can be explained only in 2 ways:

a) You have an pen, cage-like structure. In such cases it is possible to
have a non-nuclear maximum in the density and in spin-polarized
situation, it could host a magnetic moment. However, I only know one of
such cases, namely a Na-electro-sodalite.

b) More likely: Your calculation (RKMAX, etc.) is not well converged and
you have a large discontinuity at RMT. In such cases it can happen that
the Bader volume is "confined" to the atomic sphere due to this
discontinuity, which would also explain that your :MMI values and the
Bader moments are so close.
Increase RKMAX, GMAX, LM list in case.in2 (L=8 or even 10)

Without a struct file and testing it myself it is not possible to make
further comments.

Regards
Peter Blaha

Am 6/28/22 um 06:57 schrieb reyhaneh ebrahimi:
> Dear Prof. Laurance Marks
>
> Thank you very much for your prompt and valuable comments.
>
> a)In the second approach where you use different Bader surfaces for
> up/dn, you have to do the editing for dn, run aim, for up, run aim then
> take the difference.
>
> The difference between up and down spin states for my compound is:
> 34.02630641 - 26.93459372  = 7.09171269 mu_B.
>
> b)What is your :MMTOT?
>
> The MMTOT for my compound using PBE-GGA and WIEN2k code is: 7.442925 mu_B
>
> c)PBE is of course problematic for 4f elements such as Gd.
>
> I used other approximations for the exchange-correlation functional such
> as PBE-GGA+U which are more appropriate for describing the 4f-based
> systems. But my results a little bit change compared to the results
> obtained without Hubbard parameter. MMTOT using PBE+U (U_eff=6eV) and
> WIEN2k code is: 7.51 mu_B.
>
> But from the above results, I still do not know why there is a
> difference between the MMTOT using WIEN2k code and the result of AIM
> method. As can be seen, this difference is about 0.4 which is mainly
> caused by the interstitial magnetic moment in WIEN2k code.
>
> Sincerely yours,
>
> Reyhaneh Ebrahimi
>
>
> On Fri, Jun 24, 2022 at 11:45 PM reyhaneh ebrahimi
> mailto:reyhanehebrahim...@gmail.com>> wrote:
>
> Dear WIEN2k users;
>
> Would you please let me know why for an antiferromagnetic system, as
> stated in
> “https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html
> 
> ”,
> we compare MMI00X with the experimental data? Although we know that
> MMINIT is always zero for an antiferromagnetic system, but this does
> not mean that the contribution of the magnetic moment of an atom in
> the interstitial region is zero. Zero MMINT may be due tothe
> cancellation of MMINIT of an atom with up spin states and another
> atom with down spin states. Therefore, an atom may have the non-zero
> MMINT in the interstitial region.In this case, MMINT should be
> summed with the MMI00X and then compared with experimental data. For
> example, MMTOT is always zero for antiferromagnetic systems, but
> this does not mean that the magnetic moment of an atom is zero.
>
> Thank you very much;
>
> Sincerely yours
>
>
> ___
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.at

Re: [Wien] MMINT

[Fecher, Gerhard]

This is basic calculus,
in an antiferromagnet the total magnetic moment in the cell has to vanish, that 
is: Mcell = 0
in case of say 2 atoms in the cell (e.g.: Cr) you have M1=m and M2=-m
The total mament in the cell is the sum of the moment in the interstitial 
region Mint that does NOT belong to any of the two atoms and the magnetic 
moments in the MT spheres that define atom1 and atom2
   Mcell = Mint + M1  + M2  
   ==>  Mint = Mcell - (M1+M2) = Mcell - (m-m)  = 0 - 0 = 0, q.e.d.
This has to be the similar for more atoms as always the moment of a pair of 
atoms has to vanish, otherwise you have a ferrimagnet. The muffin tin radii of 
the atoms of each cancelling pair have to be identical by symmetry.
The situation is different if you have a compensated ferrimagnet, that is a 
system were the moments of DIFFERENT atoms cancel such that the total moment is 
also Zero.

Your misconcept is that you try to assign the interstitial region to a 
particular atom, which is not correct. To distribute the magnetic moment onto 
"atoms" you have to use a SPACEFILLING partitioning without any interstial. 

The effect that the "atomic" moment depends on the muffin tin radius is nicely 
shown in the PHYSICAL REVIEW B 102, 024407 (2020) of Fabien

PS.: the link " 
“https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”; 
does not work for me.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Samstag, 25. Juni 2022 08:45
An: A Mailing list for WIEN2k users
Betreff: [Wien] MMINT

Dear WIEN2k users;
Would you please let me know why for an antiferromagnetic system, as stated in 
“https://www.mailarchive.com/wien@zeus.theochem.tuwien.ac.at/msg11651.html”, we 
compare MMI00X with the experimental data? Although we know that MMINIT is 
always zero for an antiferromagnetic system, but this does not mean that the 
contribution of the magnetic moment of an atom in the interstitial region is 
zero. Zero MMINT may be due to the cancellation of MMINIT of an atom with up 
spin states and another atom with down spin states. Therefore, an atom may have 
the non-zero MMINT in the interstitial region. In this case, MMINT should be 
summed with the MMI00X and then compared with experimental data. For example, 
MMTOT is always zero for antiferromagnetic systems, but this does not mean that 
the magnetic moment of an atom is zero.
Thank you very much;
Sincerely yours


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Re: [Wien] MMINT

[Fecher, Gerhard]

If one does an AIM analysis, one has no interstitial anymore and the question 
"What is the sign of interstitial magnetic moment (MMINT) per atom?" does not 
make much sense.
If one has an interstitial, it is just nowhere defined to which atom that 
belongs or is distributed about the atoms. 
The magnetic moment of the interstitial is just the difference between the 
total magnetic moment in the cell and the magnetic moments in the Muffin Tin 
(MT) spheres.
The latter depend on the size of the MT spheres (note: the smaller the MT 
spheres the larger is the interstitial region) and thus the sign of the moment 
in the interstitial has no meaning at all (e.g.: in anti-ferromagnets the 
moment of the interstitial is always Zero)
(Indeed the moments from the AIM should not depend on the MT spheres, which 
might be used as a kind of convergence test)

PS.: Instead of a Bader AIM analysis one can principally use any other space 
filling (!) partitioning of the cell (say a Wigner Seitz type construction), 
which will result in different moments per atom.

PSS.: Measuring "atom resolved" magnetic moments with XMCD will also have other 
results, because one finds the magnetic moment averaged over the extend of the 
core level wave functions, which covers not necessarily the same volume and 
region as a Wigner Seitz cell or a Bader AIM basin. 

As Peter told, use a plot of the spin density. To have more insight into the 
problem draw also the MT spheres, the Wigner Seitz cell and the AIM basins, to 
see the differences. In complicated cases you may wish to use a non-collinear 
spin method.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[peter.bl...@tuwien.ac.at]
Gesendet: Donnerstag, 23. Juni 2022 20:31
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] MMINT

As stated in the UG, for an integration of the spin.density in the
atomic basins you should use:

x aim -dn

Of course, the inaim file must contain the integration directives.

You do not need to run   x aim and   x aim -dn  and take some
difference. Justx aim -dn  is enough.

Whether the "interstitial" moments are positive or negative depends a
lot on the system and also on the chosen RMT values.
For instance for 3d elements, the delocalized 4s states have opposite
polarization than the 3d electrons. Thus basically the interstital
moment is "negative". However, when you select very small spheres, the
3d moments are not fully confined inside spheres and may contribute to a
positive interstitial moment.

Plot a spin-density to get more insights about its distribution.

Am 23.06.2022 um 16:50 schrieb Laurence Marks:
> I do not think that there is a unique definition of interstitial
> magnetic moments for each atom -- in APW+lo methods the interstitial
> states extend over the whole cell.
>
> The best I can think of is to use the Bader charge, i.e. use "x aim" and
> "x aim -dn", take the difference (to spin resolve) then compare to the
> :MM for the relevant atom.
>
> (N.B., "x aim -up" does not look right.)
>
> WRT your other questions, the sign of the spin without -so or a magnetic
> field is not well defined, you can multiply all by -1 and nothing in the
> density/energy will change.
>
> The interstitial components do not have to have the same sign, and often
> do not. Sometimes one spin state is more delocalized, hence more in the
> interstitial.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu 
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
> On Thu, Jun 23, 2022, 9:26 AM shahrbano rahimi
> mailto:shahrbanorahim...@gmail.com>> wrote:
>
> Dear WIEN developers and users:
>
> Please let me know:
>
> How I can find the interstitial magnetic moment (MMINT) per atom in a 
> ferromagnetic system with two kinds of magnetic atoms? What is the sign of 
> interstitial magnetic moment (MMINT) per atom? Is it similar to the sign of 
> the MMI of that atom?
>
> Best Regards,
> Shahrbano Rahimi
>
>
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> SEARCH the MAILING-LIST at:
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> 
>
>
> 

[Wien] Spin Susceptibility (Manual Version 21.1)

[Fecher, Gerhard]

Dear Peter and Robert,
I was wondering about the equation (5.1) for the spin susceptibility given on 
page 100 of the manual

For the molar suceptibility, one should not need to divide by the volume, and 
the factor 6.258116 is strange to me.
The equation seems to not reflect the results published in J Phys Chem C 119 
(2015) 19390.

I guess it should be
chi_s [cm^3/mol] = 0.5584939 *m[mu_B] / B[T]
if I got the involved values for the physical constants correct to convert from 
atomic units to cgs.
This reproduces the result for the molar suceptibility that I tested for Cu at 
a field of 200 T that is 11.17 x 10^-6 cm^3/mol.
(Note: conversion of susceptibility chi[SI]=4*pi*chi[cgs], care may also be 
taken for which type of cell the calculation took place, in case of centered 
cells.)

The volume susceptibility, which is dimensionless in SI units, is given by
chi_V = M/H = m / (H * V)  =  (m *mu_0) / (B * V)
M=m/V  magnetisation = magnetic moment m per volume V, H magnetic field, 
induction B = mu_0 * H,  mu_0 vacuum permeability
(conversion of vacuum permeability from cgs to SI = 4*pi *10^-7, in SI system M 
and H have the same physical unit A/m !)
Further, one needs because of chi_mol = chi_V * m_m / rho 
m_m / rho = N_A * V (m_m = mass, rho = mass density, N_A = Avogadro 
constant)
such that the V cancels out in the equation for the molar susceptibility.



Additional questions:

Does the programm use internally the magnetic induction in Tesla or the field 
as an energy in Ry  (B*mu_B) ?

Do you have meanwhile any idea why Cu in the above paper became paramagnetic 
(chi>0)  instead of diamagnetic (chi<0) ?

Hope I have no typos.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

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Re: [Wien] Charged cell versus virtual atom?

[Fecher, Gerhard]

Z=40.0625 means you replace all Ti by Zr + a little electrons, instead of Ti + 
1/16 e-, isn't it ?
I assume that changing the charge by epsilon e- works only for neighbouring 
elements, on top,  if you rplace the Z of Ti (22) by 22+1=23 then you have 
fully V and not Ti+1/2 Cr, etc..

==> supercell even if its vast (or some program that uses CPA to have a 
mean field behaviour).

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Rubel, Oleg 
[rub...@mcmaster.ca]
Gesendet: Montag, 2. Mai 2022 05:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Charged cell versus virtual atom?

I must admit that I do not have any experience with the fractional Z, but it 
seems that the option (b) could be better. At least it has some chemical 
specificity. Maybe it is better to use Z=40.0625 to differentiate between Nb 
and V?

Best regards
Oleg


From: Wien  on behalf of Laurence 
Marks 
Sent: Sunday, May 1, 2022 16:59
To: A Mailing list for WIEN2k users
Subject: [Wien] Charged cell versus virtual atom?

As part of a larger problem, I need to simulate a Nb-doped SrTiO3 surface, 
where 1/16 Ti sites is Nb. To first order this is 1/16 extra electrons. There 
are two ways I can think of to do this:
a) Charged cell calculation, with extra electrons + background charge.
b) Virtual atom, where the Ti's have a Z of 22.0625.

Does anyone have any experience with something similar? I can think of reasons 
why both have issues, e.g. the extra potential in the vacuum in a).

N.B., doing a super-duper surface cell with 1/16 Ti changed is too vast.

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
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Re: [Wien] Non-self consistent energy (not just W2k)

[Fecher, Gerhard]

>From KKR
Tungsten bcc  fully relativistic (4-component)

# SCF ITERRMSAVVRMSAVBEFERMISHFTEF  TOTDOSEF MUESPN   MUEORB
   ETOT Lloyd scaling
110.32900.   0.91463   0.00044   5.263  -0.  -0.
 -32332.57744160  1.00186830
220.22770.   0.89624  -0.01257  10.238  -0.  -0.
 -32332.58066603  1.00184193
33   -1.46500.   0.84375  -0.06024   7.879   0.   0.
 -32332.5965  1.00154821   ==> lowest -32332.5965 Ry
44   -1.39940.   0.83915  -0.00641   6.602  -0.  -0.
 -32332.58210551  1.00108262
55   -1.55750.   0.84097   0.00092   6.980  -0.   0.
 -32332.58156378  1.00077629
66   -2.03690.   0.84301   0.00135   6.559  -0.   0.
 -32332.58128469  1.00051415
77   -2.41780.   0.84430   0.00117   6.624  -0.   0.
 -32332.58119011  1.00042773
88   -2.58630.   0.84425  -0.6   8.355   0.  -0.
 -32332.58118781  1.00042373
99   -2.90840.   0.84422  -0.3   8.321   0.   0.
 -32332.58117701  1.00042015
   10   10   -3.25840.   0.83416  -0.9   8.377  -0.   0.
 -32332.58117128  1.00041690
   11   11   -2.94950.   0.84441   0.01439   4.903   0.   0.
 -32332.58110291  1.00025526
   12   12   -3.79360.   0.84406  -0.00025   8.675   0.   0.
 -32332.58096624  1.00028244
   13   13   -3.88090.   0.84414   0.00015   8.183  -0.  -0.
 -32332.58099854  1.00030585
   14   14   -4.06890.   0.84412   0.4   8.301   0.   0.
 -32332.58102915  1.00032513
   15   15   -4.03030.   0.84411   0.3   8.288  -0.   0.
 -32332.58105263  1.00034043
   16   16   -4.02790.   0.84411   0.4   8.276  -0.   0.
 -32332.58107132  1.00035262
   17   17   -4.12540.   0.84412   0.3   8.271  -0.   0.
 -32332.58108629  1.00036238
   18   18   -4.21750.   0.84412   0.2   8.276   0.  -0.
 -32332.58109831  1.00037021
   19   19   -4.18730.   0.84411   0.1   8.283  -0.   0.
 -32332.58110795  1.00037647
   20   20   -4.18730.   0.84411   0.1   8.277   0.  -0.
 -32332.58111559  1.00038145
   21   21   -4.26270.   0.84411   0.1   8.275   0.  -0.
 -32332.58112174  1.00038543
   22   22   -4.68530.   0.84411   0.1   8.274  -0.  -0.
 -32332.58112684  1.00038861
   23   23   -5.41050.   0.84412   0.1   8.274  -0.  -0.
 -32332.58113085  1.00039117  ==> converged 10^-5  -32332.58113085 Ry


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

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Re: [Wien] qtl-cfp

[Fecher, Gerhard]

You still do not distinguish between single particle orbital angular momentum l 
(lower case) and many particle orbital angular momentum L (upper case).
You have to understand first the difference.
I suggest that you read and understand the textbook "The Theory of Atomic 
Structure and Spectra" by Robert D. Cowan or something that is similar 
comprehensive.


Happy New Year
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 31. Dezember 2021 21:29
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl-cfp

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the density of states of f5/2 and f7/2 electrons in the 4f 
orbital of Gd ions in this compound. I considered spin-polarization and 
spin-orbit coupling and executed my calculation using PBE+U (U=5eV).
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know 
that this compound is a typical pure spin system. In the other words, according 
to the Hund’s rules it has only the spin magnetic moment S = 7/2 (orbital 
moment L = 0). Therefore, about this matter that J=L+s & L-s, J should be 
equals to 7/2 in this compound. About the crystal field theory, we expected 
that it can not be seen the splitting of f5/2 and f7/2 in the density of states 
in the 4f orbital of Gd ions, as can be seen in this link: "  
https://www.mediafire.com/view/vklrkmb4cc2c5c7/crystal.jpeg/file  ". But when 
we used the "qtl" program, for Qsplit=0, we have DOSs for both f5/2 and f7/2, 
as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file ". Would you please 
help me to know why the splitting of f5/2 and f7/2 electrons in the 4f orbital 
of Gd ions  in my graph accoured ?

Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as 
can be seen from this link: " 
https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " While about 
the electronic configuration of Gd3+,  L should be equal to Zero not 3. Would 
you please, help me to know the difference between L which is considered in 
"qtl" program and L which is computed using Hund's rules and considered in the 
cfp program ?

Thank you very much
Sincerely yours
Reyhaneh
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Re: [Wien] How to find the exact value of infinte epsilon?

[Fecher, Gerhard]

What is the wavelength at zero energy ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Atefe Marasi 
[13mar...@gmail.com]
Gesendet: Montag, 29. November 2021 23:25
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] How to find the exact value of infinte epsilon?

Dear Xavier

Thank you for your prompt reply.

> Infinite epsilon means that you extrapolate ...

Do you mean that infinite epsilon (epsilon_oo) is nothing more than epsilon 
zero (epsilon_0)?

> You must plot the real part...
I have plotted the real part of epsilon in z direction(for BaTiO3), as would be 
seen from the following link:
https://imgurl.ir/uploads/p793339_infinite_epsilon.jpg
As expected, the above figure shows that the real part of the epsilon tends to 
unity at high frequency. From this plot, the epsilon_0 is about 6.5, but I am 
still not sure that whether infinite epsilon is really equal to epsilon_zero 
(epsilon_oo =? epsilon_0).

> You must be careful because if you have a band gap and a bad description of 
> the gap value ...

Thank you for this hint. I will try to obtain a suitable band gap by TB-mBJ 
functional. However, at this step, I need to find out the difference between 
epsilon_oo and epsilon_0. In my opinion, which I am not sure about it, 
epsilon_00 would be evaluated at infinite energy, while epsilon_0 would be 
evaluated at zero energy, as deduced  from their names.
Thank you for your nice cooperation.

Best Regards
Atefe Marasi
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Re: [Wien] qtl

[Fecher, Gerhard]

when talking about the orbital momentum, you missed the difference between 
capital L and lower case l
If you would not find f-electrons (l=3) in Gd, then something would be 
completely wrong

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von reyhaneh 
ebrahimi [reyhanehebrahim...@gmail.com]
Gesendet: Freitag, 26. November 2021 23:51
An: A Mailing list for WIEN2k users
Betreff: [Wien] qtl

Dear all Wien2k users,
 I used the "qtl" program (considering Qsplit=0 and Qsplit=1) for GdAl2 
compound to plot the contribution of f5/2 and f7/2 in the 4f orbital of Gd ions 
in this compound. I considered spin-polarization and spin-orbit coupling in my 
calculation and executed my calculation using PBE+U.
Due to the electronic configuration of Gd3 ions ([Xe] 4f7 5d1 6s2 ), we know 
that this compound is a typical pure spin system. In other words according to 
the Hund’s rules it has spin magnetic moment S = 7/2 and orbital moment L = 0. 
Therefore, about this matter that J=L+s & L-s, J should be equals to 7/2 in 
this compound  and  we expected that it can not be seen the splitting of f5/2 
and f7/2 in this compound. But when we used the "qtl" program, for Qsplit=0 we 
have DOSs for both f5/2 and f7/2, as can be seen from this link:  " 
https://www.mediafire.com/view/94j0289p08sz69c/qtl.jpg/file "
Also when we used Qsplit=1, this program produce DOSs  for (l, ml) with l=3, as 
can be seen from this link: " 
https://www.mediafire.com/view/b6yja78pohfjn39/l%252Cml.jpg/file " I don't know 
why this is happened? While about the electronic configuration of Gd3+,  L 
should be equal to Zero not 3. Would you please, help me to know the difference 
between L which is considered in "qtl" program and L which is computed using 
Hund's rules for atoms?
Thank you very much
Sincerely yours
Reyhaneh
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Re: [Wien] Optimization of an spinel structure

[Fecher, Gerhard]

Z=0.5139
ATOM  -3:X= 0.2639 Y=0.9861 Z=0.9861
ATOM  -3:X= 0.9861 Y=0.9861 Z=0.2639
ATOM  -3:X= 0.5139 Y=0.5139 Z=0.7361
ATOM  -3:X= 0.5139 Y=0.7361 Z=0.5139
ATOM  -3:X= 0.9861 Y=0.2639 Z=0.9861
O  NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

Now, if one wants to make it antiferro then one posibility is to take two Fe 
'up' and two 'dn', and the system becomes;

B   LATTICE,NONEQUIV.ATOMS:  5 74_Imma

 11.355757 11.355757 16.059466 90.00 90.00 90.00

ATOM   1: X=0. Y=0.2500 Z=0.1250
ATOM   1:X= 0. Y=0.7500 Z=0.8750
Mn NPT=  781  R0=0.5000 RMT=1.8600   Z: 25.000

ATOM   2: X=0.2500 Y=0.7500 Z=0.2500
ATOM   2:X= 0.2500 Y=0.2500 Z=0.7500
Fe1NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

ATOM   3: X=0. Y=0.5278 Z=0.2639
ATOM   3:X= 0. Y=0.4722 Z=0.7361
ATOM   3:X= 0. Y=0.0278 Z=0.7361
ATOM   3:X= 0. Y=0.9722 Z=0.2639
O 1NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

ATOM   4: X=0.7778 Y=0.7500 Z=0.4861
ATOM   4:X= 0. Y=0.2500 Z=0.5139
ATOM   4:X= 0.7778 Y=0.2500 Z=0.5139
ATOM   4:X= 0. Y=0.7500 Z=0.4861
O 2NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

ATOM   5: X=0. Y=0. Z=0.5000
ATOM   5:X= 0. Y=0.5000 Z=0.5000
Fe2NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

As it can be seen the 8 O atoms in 32e position are now in two groups of 4 O 
atoms
and as I mentioned before the 'runsp -min' will move them in a way that it 
would break the cubic FCC crystal symmetry.
The problem is that Fe in this system has the kagome arangement and antiferro 
ordering is just a simplification, but the system should be cubic with the SG 
227.

Saludos

Pablo
____________
De: Wien  en nombre de Fecher, Gerhard 

Enviado: martes, 2 de noviembre de 2021 05:07 a. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Optimization of an spinel structure

Sorry,
it depends on the setting for space group 227 whether X=1/4 results in a  8- or 
32-fold degenerate position, I did not check which one Wien2k uses 
(unfortunately one can not use crystallographic Wykoff positions directly).
if you have already the 32-fold degenerate site  (I guess wien2k reports a 
smaller cell with 8 sites)  then min should find the correct positions by 
minimizing the forces.

The remarks on the magnetic order are not touched by that.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work

Re: [Wien] Optimization of an spinel structure

[Fecher, Gerhard]

Sorry,
it depends on the setting for space group 227 whether X=1/4 results in a  8- or 
32-fold degenerate position, I did not check which one Wien2k uses 
(unfortunately one can not use crystallographic Wykoff positions directly).
if you have already the 32-fold degenerate site  (I guess wien2k reports a 
smaller cell with 8 sites)  then min should find the correct positions by 
minimizing the forces.

The remarks on the magnetic order are not touched by that.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work.

I anybody has an idea that would make this case simpler I would apreciate.
Thank you anyway

Pablo

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Re: [Wien] Optimization of an spinel structure

[Fecher, Gerhard]

In this particular case, if your x parameter is other then 1/4 then you are not 
longer in space group 227 already in the non magnetic case,
your Wyckoff positions in SG 227 are 16-fold for A and 8 -fold for both B and X 
degenerate
now if you put x = 1/4 + delta, then the site for the X atoms wouldl be 32-fold 
degenerate (in SG 227)

It seems your structure is ill defined from the beginning, you need to use the 
correct spave group.

It seems you just try to use the highest symmetry for a non-magnetic case to 
model the antiferromagnetic state, this is doubtful.
you need to test also other arrangements, check the possible magnetic space 
groups.
Just to mention, if you have a frustrated system with non-collinear spins, then 
you may not just set them up and down
you can do it, but what do you learn ? 



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work.

I anybody has an idea that would make this case simpler I would apreciate.
Thank you anyway

Pablo

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Re: [Wien] spaghetti.def failed

[Fecher, Gerhard]

check your case.klist_band, it seems 4410 k-points (?) are very ambitious for a 
band structure

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peeyush 
Kumar Kamlesh [peeyush.physik@gmail.com]
Gesendet: Dienstag, 26. Oktober 2021 13:25
An: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] spaghetti.def failed

Dear Sir,
I am using WIEN2k_19.1. I want to plot band structure. When I run x spaghetti 
-p, I get following details:
SPAGH: Read band energy from case.output1
 number of k-points read in case.vector=4410
SPAGH END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
spaghetti  0041FF83  Unknown   Unknown  Unknown
libpthread-2.31.s  14E9D2E553C0  Unknown   Unknown  Unknown
libiomp5.so14E9D2A307DB  Unknown   Unknown  Unknown
libiomp5.so14E9D2A305E4  Unknown   Unknown  Unknown
libiomp5.so14E9D2A324C5  Unknown   Unknown  Unknown
libiomp5.so14E9D2A33764  Unknown   Unknown  Unknown
libiomp5.so14E9D2A2811B  Unknown   Unknown  Unknown
libiomp5.so14E9D2A28007  Unknown   Unknown  Unknown
libiomp5.so14E9D2A27D52  Unknown   Unknown  Unknown
libiomp5.so14E9D2A2854D  Unknown   Unknown  Unknown
libiomp5.so14E9D29B1D61  Unknown   Unknown  Unknown
ld-2.31.so 14E9D2E8CF7D  Unknown   
Unknown  Unknown
libc-2.31.so   14E9D2756A27  Unknown   
Unknown  Unknown
libc-2.31.so   14E9D2756BE0  on_exit   
Unknown  Unknown
spaghetti  00439074  Unknown   Unknown  Unknown
spaghetti  00416064  MAIN__981  spag.f
spaghetti  00402CC2  Unknown   Unknown  Unknown
libc-2.31.so   14E9D27340B3  __libc_start_main 
Unknown  Unknown
spaghetti  00402BAA  Unknown   Unknown  Unknown
4.0u 0.4s 0:05.19 87.0% 0+0k 0+151944io 0pf+0w
error: command   /home/physics/Software/WIEN2k_19.1/spaghetti spaghetti.def   
failed


Eigen values in case.scf1 are as follows:

EIGENVALUES ARE:
:EIG1:  -3.7787746   -3.7765350   -3.7753461   -1.4394468   -1.4387227
:EIG6:  -1.0252451   -1.0240041   -0.9997122   -0.9778265   -0.9729350
:EIG00011:  -0.9640028   -0.9625756   -0.9613185   -0.9609761   -0.9099034
:EIG00016:  -0.8998320   -0.8942504   -0.8931140   -0.6039024   -0.6013824
:EIG00021:  -0.5928381   -0.546   -0.4276776   -0.4243288   -0.3126743
:EIG00026:  -0.3080699   -0.3074717   -0.2996646   -0.2833159   -0.1752575
:EIG00031:  -0.1616702   -0.1583188   -0.1509821   -0.1246382   -0.1199649
:EIG00036:  -0.0910994   -0.0876518   -0.0808426   -0.0729167   -0.0656198
:EIG00041:  -0.0588448   -0.0576500   -0.0525963   -0.0483791   -0.0444173
:EIG00046:  -0.03445780.0140.02081640.02484030.0479759

:EIG00051:   0.09485170.36755890.50063090.61775480.6326962
:EIG00056:   0.64493230.65550220.65925260.69553900.7217258
:EIG00061:   0.72430740.73726710.75636330.76248930.7739918
:EIG00066:   0.78609750.81326640.82823660.83624000.8415626
:EIG00071:   0.86473790.87515780.88629260.89547350.9090638
:EIG00076:   0.91919520.92041010.93593040.94161210.9571522
:EIG00081:   0.97417940.99836041.00785621.00932531.0265816
:EIG00086:   1.03903351.05067271.06459631.09347051.1066305
:EIG00091:   1.13065241.13827661.14443191.16664731.1700440
:EIG00096:   1.18201221.19397261.20635591.22585341.2315454

:EIG00101:   1.24459601.24904061.25776821.27052331.2837180
:EIG00106:   1.30233911.32210171.32742061.33429401.3373579
:EIG00111:   1.35366951.37518301.39510101.40014621.4111747
:EIG00116:   1.43913581.45162101.45806511.48928351.5021435
:EIG00121:   1.50642251.53102321.54109111.55022341.5704916
:EIG00126:   1.5759766
   

:KPT   :  NUMBER OF K-POINTS:  4410

Kindly help.
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Re: [Wien] Change in mixing parameter during running

[Fecher, Gerhard]

sometimes it helps to read the manual (pages 155 ff.),
... if one knows which mixing scheme one uses !?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Dienstag, 12. Oktober 2021 08:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Change in mixing parameter during running

Not a relevant question. Leave the GREED at 0.2 and fix your model.

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Tue, Oct 12, 2021, 1:27 AM shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Dear Wien2k users,
  If we started the simulation with a mixing parameter 0.2 
& change the parameter to 0.01 after a crash, would it lead to the correct 
solution?... or should we need to start afresh calculation with 0.01?

waiting for your reply eagerly.

with regards,


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Problem for the bandstructure with PBE+SOC

[Fecher, Gerhard]

Hi Pablo,
I assume you mean w2web when you talk about the "interface".

If you used w2web from the beginning through all steps correctly, then there 
should be the coommand
x lapwso (-up)
right after
x lapw1 (-up , dn)
when calculating the "Bandstructure" from "Tasks"

this is usually also the work flow for other calculations with spin orbit 
interaction, if you need lapw1 then you need afterwards lapwso.

x lapw2 -qtl -band  is only needed if you wish to plot the band character

I don't know about a command "run -so"  !?

Did you start the scf cycle from "run SCF" and marked the box with spinorbit ?

Ciao
Gerhard


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 8. September 2021 19:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC

I calculated IrO2 as an example with WIEN2k 19.1
"run -so"
and when I calculated the bands using the WIEN2k interface I do not see the 
comand
"x lapwso -p"
in the "bandstructure" section, so the bands look wierd.
If I calculate the bands in the interface and after
"x lapw2 -qtl -band -so"
I run
"x lapwso -p"
then the bands look "normal"
maybe I should run
"x lapwso -p"
before "lapw2".

My comment is that
"x lapwso -p"
should be includded in the "bandstructure" page of the interface.

Pablo


De: Wien  en nombre de Peter Blaha 

Enviado: sábado, 5 de junio de 2021 05:06 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC

I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE 
successfully from wien2k 19.1. I have followed steps below to calculate the 
bandstructure with PBE+SOC (in a seperate directory):
1) Initialization has been done in batch mode (with init_lapw)
2) run_lapw -p
3) save_lapw case_nrel
4) init_so_lapw (Non polarised, RLO is not added)
5) run_lapw -p -so
6) generated the file case.klist_band (from xcrysden and the direction is 
ΓXSYΓZURTZ).
7) x lapw1 -band -p


Obviously, after lapw1 a step with lapwso is necessary:

x lapwso -p


8) x lapw2 -band -qtl -p -so
9) Fermi energy is set  in case.insp (from case.scf2)
10) x spaghetti -p -so
The steps from 2 to 10 are done from terminal and all steps are run without 
error but the bandstructure looks weird. I am unable to find whats going wrong.





--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] converting struct file into CIF formant

[Fecher, Gerhard]

For your info,
the Kdist programm coming with the free Kalvados program suite 
(https://www.fzu.cz/~knizek/kalvados/)
reads and writes Wien2k struct files and can save them in different formats 
e.g.: cif
the cif has 8 digitsafter dot for the positions such that hexagonal cases are 
ok.

It allows a lot of manipulation of the structure, creation of superstructures, 
etc


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Donnerstag, 26. August 2021 10:48
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] converting struct file into CIF formant

Dear Gavin,

Unfortunately it is very possible to create problems by reducing the number of 
digits; Wien2k may not find the full symmetry.

I will mention a different code, Cryscon 
(http://www.shapesoftware.com/00_Website_Homepage/). It is shareware, so you 
are requested to pay a modest fee. In addition to converting struct to CIF with 
8 digits, it will also transform axes and change symmetries which is really 
useful.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Aug 26, 2021, 00:11 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

Prof. Marks,

Appreciate the warning and rhetorical questions.

I downloaded your "ct1c00630_si_002.zip" file at [1] and extracted 1x1.cif from 
it.

I opened it in the Windows 64-bit Edition of VESTA version 3.5.7 and exported 
it from VESTA as a .cif.

Indeed, that VESTA version takes the 8 places after the decimal point and 
truncates the atomic positions to 6 places.

I also uploaded the 1x1.cif in the Structure Data Converter & Editor of Bilbao 
Crystallographic Server [2] and it could not read the Symmetry Operations from 
the cif and truncated to 5 places.

 For example, your 
.cif: Ti001  z=0.20224167

 VESTA exported 
.cif: Ti001  z=0.202242

>From Bilbao's "Export to Standard CIF format" button: Ti001  z=0.20224

Should significant digits [2] be of concern, I will have to copy the value from 
StructGen for example and use a text editor [4] to adjust the exported .cif 
from those software programs.  Or perhaps a software program like publCIF [5] 
or EnCIFer [6] would work instead of a text editor to edit the .cif.  Or I 
could use WIEN2k's .struct to .cif converter command "x struct2cif" (or "x 
cif2struct" to go the opposite way) described in the WIEN2k usersguide [7] as 
you have already mentioned.

[1] 
https://doi.org/10.1021/acs.jctc.1c00630
[2] 
https://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php
[3] 
https://en.wikipedia.org/wiki/Significant_figures
[4] 
https://en.wikipedia.org/wiki/List_of_text_editors
[5] 
https://journals.iucr.org/services/cif/publcif/
[6] 
https://www.ccdc.cam.ac.uk/Community/csd-community/encifer/
[7] 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

Thanks,

Gavin

On 8/25/2021 6:35 AM, Laurence Marks wrote:
Sorry Gavin, but I would be very cautious about these versions. Do they 
preserve symmetry, and do they have 8 digits? Do they truly obey the CIF 
definitions? (struct2cif somewhat does).

Re: [Wien] segmentation fault in lapwso

[Fecher, Gerhard]

Dear Luis,
Indeed, this seems to be similar to a problem I had in June
But finally it was running after a restart of the computer with up to  
OMP_NUM_THREADS=8 (did not check more)
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21138.html

I  suspected that I accidently mixed different versions of the Intel compiler, 
because I could not reproduce it after the restart
therefore I assumed that it was me rather than Wien2k or Intel that caused thje 
trouble. 

I see that your pthread library (2.28) is eventually different from the one in 
my case (2.22, or actually 2.26), 
but this is a Linux library and not an Intel one

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Luis Ogando 
[lcoda...@gmail.com]
Gesendet: Dienstag, 17. August 2021 23:18
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] segmentation fault in lapwso

Dear Wien2k Community,
   Greetings!
   This message is only to inform that I also had a fragmentation problem with 
lapwso and Wien2k-21.
   It was a very strange case. After a converged SCF cycle with mBJ and SO, I 
could not run "run_lapw -NI -so ...". In this case, I always got the following 
error after lapwso:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
lapwso 0046A0EA  Unknown   Unknown  Unknown
libpthread-2.28.s  1530B217B730  Unknown   Unknown  Unknown
libiomp5.so1530B1D132FB  Unknown   Unknown  Unknown
libiomp5.so1530B1D13049  Unknown   Unknown  Unknown
libiomp5.so1530B1D14B59  Unknown   Unknown  Unknown
libiomp5.so1530B1D161E8  Unknown   Unknown  Unknown
libiomp5.so1530B1D0C926  Unknown   Unknown  Unknown
lapwso 0049CA86  Unknown   Unknown  Unknown
lapwso 0040D77F  hmsout_mp_finit_h 119  modules.F
lapwso 0042B94E  MAIN__622  lapwso.F
lapwso 00404D22  Unknown   Unknown  Unknown
libc-2.28.so<http://libc-2.28.so/>   1530A3E3609B  __libc_start_main
 Unknown  Unknown
lapwso 00404C2A  Unknown   Unknown  Unknown
0.167u 0.051s 0:00.10 210.0% 0+0k 0+1976io 0pf+0w
error: command   /home/ogando/Wien/Wien21/lapwso lapwso.def   failed

   The solution was to change OMP_NUM_THREADS from 4 to 1.
   I checked and it also worked with OMP_NUM_THREADS equal to 2 but not 3.
   If someone is interested in the compilation options or any other 
information, please ask.
   All the best,
  Luis



Em qui., 10 de jun. de 2021 às 08:17, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> escreveu:
Dear all,
while running a -so calculation I hit a segmentation fault in lapwso (see 
below) with the latest version Wien2k21.1 that does NOT appear in 19.2.
(appeared for two different systems in fresh directories)

Did someone experience the same, or did I miss a report and may be not up to 
date?

I used all settings the same (mostly default values), and the same compilers 
and options (Intel OneAPI 2021 2.0 and Parallel Studio XE 2017.4.056) for both 
versions, 21.1 and 19.2

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
lapwso 0046CE0A  Unknown   Unknown  Unknown
libpthread-2.22.s  2AFBCC6DAB10  Unknown   Unknown  Unknown
libiomp5.so2AFBCCF2C8E8  Unknown   Unknown  Unknown
lapwso 0049F7A6  Unknown   Unknown  Unknown
lapwso 00421E9E  hmsec_926  hmsec.F

line 926 is;   deallocate(meigve)
indeed, if  this is the correct line at all.

indeed in 21.2 (I have seen that hmsec.F is different in 19.2)

Thanks for any suggestions that help

Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
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Re: [Wien] errors @ wien2k_21.1 compilation

[Fecher, Gerhard]

libc does not belong to the Intel OneApi but to your operating system

youre problems are certainly not caused by Wien2k

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von venky ch 
[chvenkatesh...@gmail.com]
Gesendet: Mittwoch, 4. August 2021 12:12
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] errors @ wien2k_21.1 compilation

Dear Prof. Gavin,

thanks for your email. I have installed the mkl library. But I don't notice any 
library "libc.so.6" in the entire local folder. But when I used to try "which 
icc", this leads to "/intel/oneapi/compiler/2021.3.0/linux/bin/intel64/icc"

After I started compilation of Wien2k, I have arrived again errors as given 
below,

===
ifort -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume 
buffered_io -I/home/proj/21/isuch/intel/oneapi/mkl/2021.3.0/include 
-I/home/proj/21/isuch/intel/oneapi/mpi/2021.3.0/include -DLIBXC 
-I/home/proj/21/isuch/soft/libxc_install/include  -DFFTW3 
-I/home/proj/21/isuch/soft/fftw/include  -qopenmp -c cputim.f
ifort: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by ifort)
ifort: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by 
/home/proj/21/isuch/intel/oneapi/inspector/2021.3.0/lib64/libgcc_s.so.1)
make[1]: *** [cputim.o] Error 1
make[1]: Leaving directory 
`/home/proj/21/isuch/soft/wien2k_install/21/SRC_lapw0'
make: *** [seq] Error 2
==

Not only this, when I tried to recompile the "libxc-5.1.5", it also gave me the 
error as given below

=

configure:3527: icc --version >&5
icc: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by icc)
icc: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by 
/home/proj/21/isuch/intel/oneapi/inspector/2021.3.0/lib64/libgcc_s.so.1)

===


But when I run "strings libgcc_s.so.1 | grep GLIBC"

[isuch@delta-cluster lib64]$ pwd
/home/proj/21/isuch/intel/oneapi/inspector/2021.3.0/lib64
[isuch@delta-cluster lib64]$ strings libgcc_s.so.1 | grep GLIBC
GLIBC_2.14
GLIBC_2.2.5

Kindly let me know is happening with the new compilers. I have also attached 
the WIEN2k_OPTIONS file here for your reference.

thanks

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
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Re: [Wien] errors @ wien2k_21.1 compilation

[Fecher, Gerhard]

why do you mix different versions of the intel compilers from 2013 and 2018 ?
-I/opt/intel/composer_xe_2013.1.117/mkl/include 
-I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
 

seems your setup is still faulty

I am able to compile the latest Wien2k Version with the OneApi of Intel without 
problems, the same is true for older Versions, if I don't mix them up

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von venky ch 
[chvenkatesh...@gmail.com]
Gesendet: Dienstag, 3. August 2021 11:48
An: l-ma...@northwestern.edu
Cc: A Mailing list for WIEN2k users
Betreff: Re: [Wien] errors @ wien2k_21.1 compilation

Dear Prof. Marks,
Thanks for your email and suggestions. I have updated the mpi compiler and 
re-compiled the wien2k again. Although, the earlier problems seem to be solved. 
However, I have another error as given below.

This is related to "seclit_par_tmp_.F:(.text+0x4755): undefined reference to 
`pzheevr_'"

=

mpiifort -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io -I/opt/intel/composer_xe_2013.1.117/mkl/include 
-I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
  -DParallel -c seclit_par_tmp_.F
mv seclit_par_tmp_.o seclit_par.o
rm seclit_par_tmp_.F
mpiifort  -o ./lapw1c_mpi abc.o atpar.o bandv1.o calkpt.o cbcomb.o charge.o 
coors.o cputim.o dblr2k.o dgeqrl.o dgewy.o dgewyg.o dlbrfg.o dsbein1.o dscgst.o 
dstebz2.o dsyevx2.o dsyr2m.o dsyrb4.o dsyrb5l.o dsyrdt4.o dsywyv.o dsyxev4.o 
dvbes1.o eisps.o errclr.o errflg.o find_nloat.o forfhs.o gaunt.o gbass.o 
gtfnam.o hamilt.o hns.o horb.o inikpt.o inilpw.o lapw1.o latgen.o lmsort.o 
locdef.o lohns.o lopw.o matmm.o modules.o nn.o outerr.o outwinb.o ph.o prtkpt.o 
prtres.o pzheevx16.o rdswar.o rint13.o rotate.o rotdef.o seclit.o seclr4.o 
seclr5.o select.o service.o setkpt.o setwar.o sphbes.o stern.o SymmRot.o 
tapewf.o t3j.o t3j0.o ustphx.o vectf.o warpin.o wfpnt.o wfpnt1.o ylm.o zhcgst.o 
zheevx2.o zher2m.o jacdavblock.o make_albl.o global2local.o par_syrk.o 
my_dsygst.o refblas_dtrsm.o seclit_par.o pdsyevx17.o pdstebz17.o pdgetri_my.o 
pzgetri_my.o pdgetrf_my.o pzgetrf_my.o W2kutils.o W2kinit.o  -O1 -FR -mp1 -w 
-prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io 
-I/opt/intel/composer_xe_2013.1.117/mkl/include 
-I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include
 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lpthread -lm -ldl -liomp5 
-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_scalapack_lp64 
-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_blacs_intelmpi_lp64  
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
seclit_par.o: In function `seclit_par_':
seclit_par_tmp_.F:(.text+0x4755): undefined reference to `pzheevr_'
seclit_par_tmp_.F:(.text+0x4d80): undefined reference to `pzheevr_'
make[1]: *** [lapw1c_mpi] Error 1
make[1]: Leaving directory 
`/home/proj/21/isuch/soft/wien2k_install/18/SRC_lapw1'
make: *** [cp] Error 2

==

Thanks in advance

Venkatesh
Postdoctoral Fellow,
Instrumentation and Applied Physics Department
IISc Bangalore, India

On Thu, Jul 29, 2021 at 9:07 PM Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
See 
https://www.google.com/search?q=locale%3A+Cannot+set+LC_CTYPE+to+default+locale%3A+No+such+file+or+directory

1) If it is a cluster, ask the sys_admin
2) Reinstall/update your OS
3) Check your .bashrc and similar
4) Post to one of those lists. I know enough to know this is a problem, but not 
enough to solve the issue. This is certainly not the right list for help on 
this, it is an OS problem.

On Thu, Jul 29, 2021 at 10:25 AM venky ch 
mailto:chvenkatesh...@gmail.com>> wrote:

Dear Prof. Marks,

thanks for your reply. I have searched in the internet and tried to solve it.  
But yet it is not solved . Whenever I tried with " export 
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/glibc-2.14/build ", there is an error as 
shown in below. Can you suggest me what are steps to be followed to solve this 
issue. I am also requesting wien2k users to help me to solve this issue.

thanks

venkatesh
=

[isuch@delta-cluster ~]$ export 
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/glibc-2.14/build
[isuch@delta-cluster ~]$ locale
locale: Cannot set LC_CTYPE to default locale: No such file or directory
locale: Cannot set LC_MESSAGES to default locale: No such file or directory
locale: Cannot set LC_ALL to default locale: No such file or directory
LANG=en_US.UTF-8
LC_CTYPE="en_US.UTF-8"
LC_NUMERIC="en_US.UTF-8"
LC_TIME="en_US.UTF-8"
LC_COLLATE="en_US.UTF-8"

Re: [Wien] Intel compilers

[Fecher, Gerhard]

Just a remark,
I found at least 2 problems with the oneAPI
1) it seems to work not always work correctly for AMD processors (I use EPYC) 
this is different to the Parallel Studio 17
2) the Python version installed with oneAPI causes troubles (segmentation 
faults)

I would suggest a minimum installation using only the things that are realy 
needed, as Laurence tells just Fortran and MKL and maybe MPI

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Samstag, 17. Juli 2021 04:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Intel compilers

You want the fortran compiler & mkl. If you have multiple computers you need 
the parallel libraries. C is optional, nothing in Wien2k really needs it (gcc 
is fine).

Sounds like you also need more disk! Hard drives are cheap.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Fri, Jul 16, 2021, 21:00 delamora 
mailto:delam...@unam.mx>> wrote:
Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the 
loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that took a lot 
of memory in the computer.

Saludos

Pablo


De: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 en nombre de Laurence Marks 
mailto:laurence.ma...@gmail.com>>
Enviado: viernes, 16 de julio de 2021 08:28 p. m.
Para: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Asunto: Re: [Wien] Intel compilers

Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Fri, Jul 16, 2021, 20:24 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

The Intel compilers (e.g., C++ and Fortran) currently seem to be free for 
everyone with oneAPI without Priority Support from Intel as seen at:

https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html

If you need the Priority Support from Intel, you have to buy that.  Though, you 
could use the free 'Community Support' instead the 'Priority Support' as seen 
at:

https://www.scivision.dev/intel-oneapi-fortran-install/
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html

On 7/16/2021 5:28 PM, delamora wrote:
Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
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Re: [Wien] segmentation fault in lapwso

[Fecher, Gerhard]

Thanks all for the suggestions.

Finally, restarting the computer helped, no idea what happened.
I will try some more things to reproduce it.


(actually it runs with OMP_NUM_THREADS=8, just as test.)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Donnerstag, 10. Juni 2021 14:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] segmentation fault in lapwso

Please set OMP_NUM_THREADS to 1 and rerun.

I had such a seg.fault once and suspect that there is a problem either
with our OMP parallelization or the pthread-library.

If I remember correctly, it even worked with OMP_NUM_THREADS=6 ! and my
conclusion was that it was a problem with intel.

Otherwise, compile with -C and rerun,  and/or

compile with gfortran and openblas if possible

and finally, we need the case for debugging.

Regards


Am 10.06.2021 um 13:17 schrieb Fecher, Gerhard:
> Dear all,
> while running a -so calculation I hit a segmentation fault in lapwso (see 
> below) with the latest version Wien2k21.1 that does NOT appear in 19.2.
> (appeared for two different systems in fresh directories)
>
> Did someone experience the same, or did I miss a report and may be not up to 
> date?
>
> I used all settings the same (mostly default values), and the same compilers 
> and options (Intel OneAPI 2021 2.0 and Parallel Studio XE 2017.4.056) for 
> both versions, 21.1 and 19.2
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLineSource
> lapwso 0046CE0A  Unknown   Unknown  Unknown
> libpthread-2.22.s  2AFBCC6DAB10  Unknown   Unknown  Unknown
> libiomp5.so2AFBCCF2C8E8  Unknown   Unknown  Unknown
> lapwso 0049F7A6  Unknown   Unknown  Unknown
> lapwso 00421E9E  hmsec_926  hmsec.F
>
> line 926 is;   deallocate(meigve)
> indeed, if  this is the correct line at all.
>
> indeed in 21.2 (I have seen that hmsec.F is different in 19.2)
>
> Thanks for any suggestions that help
>
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
---
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Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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[Wien] segmentation fault in lapwso

[Fecher, Gerhard]

Dear all,
while running a -so calculation I hit a segmentation fault in lapwso (see 
below) with the latest version Wien2k21.1 that does NOT appear in 19.2.
(appeared for two different systems in fresh directories)

Did someone experience the same, or did I miss a report and may be not up to 
date?

I used all settings the same (mostly default values), and the same compilers 
and options (Intel OneAPI 2021 2.0 and Parallel Studio XE 2017.4.056) for both 
versions, 21.1 and 19.2

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource  
   
lapwso 0046CE0A  Unknown   Unknown  Unknown
libpthread-2.22.s  2AFBCC6DAB10  Unknown   Unknown  Unknown
libiomp5.so2AFBCCF2C8E8  Unknown   Unknown  Unknown
lapwso 0049F7A6  Unknown   Unknown  Unknown
lapwso 00421E9E  hmsec_926  hmsec.F

line 926 is;   deallocate(meigve) 
indeed, if  this is the correct line at all.

indeed in 21.2 (I have seen that hmsec.F is different in 19.2)

Thanks for any suggestions that help

Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
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Re: [Wien] MPI error

[Fecher, Gerhard]

he .machines file and the last few lines of your 
> *.output0*. Then we can confirm if that worked right, did not or what.
.machines:
lapw0:e0183:4
1:e0183:4
1:e0183:4
Almost end of *output:
TOTAL VALUE = -10433.492442 (H)
:DEN  : DENSITY INTEGRAL  =-20866.98488444   (Ry)
Almost end of *output0001
TOTAL VALUE = -10433.492442 (H)
>Assuming that you used gcc
Yes.
>For certain you cannot run lapw2 without first running lapw1.
Yes. You are right. When x lapw1 –p has not executed I have changed the 
.machines file and run in kpoint parallel mode then changed the .machines file 
again and run lapw2 –p.
>How? Do you mean that there are no error messages?
Yes and I also checked compile.msg in SRC_lapw1

Sincerely yours,

Leila

On Mon, May 3, 2021 at 12:42 AM Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
I guess that module does not work with tcsh

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Laurence Marks 
[laurence.ma...@gmail.com<mailto:laurence.ma...@gmail.com>]
Gesendet: Sonntag, 2. Mai 2021 21:32
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] MPI error

Inlined response and questions

On Sun, May 2, 2021 at 2:19 PM leila mollabashi 
mailto:le.mollaba...@gmail.com><mailto:le.mollaba...@gmail.com<mailto:le.mollaba...@gmail.com>>>
 wrote:
Dear Prof. Peter Blaha and WIEN2k users,
Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told me that 
I can use your script in 
>http://www.wien2k.at/reg_user/faq/slurm.job<https://urldefense.com/v3/__http://www.wien2k.at/reg_user/faq/slurm.job__;!!Dq0X2DkFhyF93HkjWTBQKhk!A4zeMc6H184Nsbinv0lWLQyzxpdvRUetaqlHDTUV8sC-k8WlE7z_qcoC_7AzO5s6X8cPOw$><https://urldefense.com/v3/__http://www.wien2k.at/reg_user/faq/slurm.job__;!!Dq0X2DkFhyF93HkjWTBQKhk!G_67ZheBzKx4rn9SJ-7AOPNV2M9DFC6mHQ4b1S_sPZITO1RwQsLYLGNWwENJJwPKlowiXQ$>
 . I added this lines to it too:
module load openmpi/4.1.0_gcc620
module load ifort
module load mkl
but this error happened “bash: mpirun: command not found”.
The error is exactly what it says -- mpirun not found. This has something to do 
with the modules, almost certainly the openmpi one. You need to find where 
mpirun is on your system, and ensure that it is in your PATH. This is an issue 
with your OS, not Wien2k. However...

In an interactive mode “x lapw0 –p” and “x lapw2 –p” are executed MPI but “x 
lapw1 –p” is stoped with following error:
w2k_dispatch_signal(): received: Segmentation fault
Is this mpi mode? None of lapw0/1/2 can work in true parallel without mpirun, 
so there is something major wrong here. I doubt that anything really executed 
properly. For certain you cannot run lapw2 without first running lapw1. What is 
your .machines file? what is the content of the error files? (cat *.error).

First do "x lapw0 -p", send the .machines file and the last few lines of your 
*.output0*. Then we can confirm if that worked right, did not or what.

--
I noticed that the FFTW3 and OpenMPI installed on the cluster are both compiled 
by gfortan. But I have compiled WIEN2k by intel ifort. I am not sure whether 
the problem originates from this inconsistency between gfortan and ifort.
Almost everything in FFTW3 and OpenMPI is in fact c. Assuming that you used gcc 
there should be no problem. In general there should be no problem.

I have checked that lapw1 has compiled correctly.
How? Do you mean that there are no error messages?


Sincerely yours,

Leila



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Re: [Wien] MPI error

[Fecher, Gerhard]

I guess that module does not work with tcsh 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Sonntag, 2. Mai 2021 21:32
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] MPI error

Inlined response and questions

On Sun, May 2, 2021 at 2:19 PM leila mollabashi 
mailto:le.mollaba...@gmail.com>> wrote:
Dear Prof. Peter Blaha and WIEN2k users,
Now I have loaded the openmpi/4.1.0 and compiled Wine2k. The admin told me that 
I can use your script in 
>http://www.wien2k.at/reg_user/faq/slurm.job
 . I added this lines to it too:
module load openmpi/4.1.0_gcc620
module load ifort
module load mkl
but this error happened “bash: mpirun: command not found”.
The error is exactly what it says -- mpirun not found. This has something to do 
with the modules, almost certainly the openmpi one. You need to find where 
mpirun is on your system, and ensure that it is in your PATH. This is an issue 
with your OS, not Wien2k. However...

In an interactive mode “x lapw0 –p” and “x lapw2 –p” are executed MPI but “x 
lapw1 –p” is stoped with following error:
w2k_dispatch_signal(): received: Segmentation fault
Is this mpi mode? None of lapw0/1/2 can work in true parallel without mpirun, 
so there is something major wrong here. I doubt that anything really executed 
properly. For certain you cannot run lapw2 without first running lapw1. What is 
your .machines file? what is the content of the error files? (cat *.error).

First do "x lapw0 -p", send the .machines file and the last few lines of your 
*.output0*. Then we can confirm if that worked right, did not or what.

--
I noticed that the FFTW3 and OpenMPI installed on the cluster are both compiled 
by gfortan. But I have compiled WIEN2k by intel ifort. I am not sure whether 
the problem originates from this inconsistency between gfortan and ifort.
Almost everything in FFTW3 and OpenMPI is in fact c. Assuming that you used gcc 
there should be no problem. In general there should be no problem.

I have checked that lapw1 has compiled correctly.
How? Do you mean that there are no error messages?


Sincerely yours,

Leila



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Re: [Wien] Error in parallel LAPW2

[Fecher, Gerhard]

I am wondering why the problem occurs only at the largest volume,
If the problem appears only at a +10% volume, what about the other volumes and 
for example +9% or +11%
Is the charge density from dstart or extrpolated from +5% volume, in the latter 
case was this correctly converged or already faulty ?

As Laurence suspects, is the structure ok, at all ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Freitag, 26. März 2021 16:30
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Error in parallel LAPW2

I took your file and initialized it, admittedly with a slightly different 
mixer. I had no problems, so it is hard to guess what your problem is. You need 
to look in *dayfile*, the output of the run (e.g. email if it was a remote job) 
or similar. Also look in the relevant case.output* for something wrong.

Several additional comments:

1) Based upon a quick BVS analysis, your unit cell should be around  38.644993 
17.954890 32.663086 (-17 relative to your +10). I think using -10 to +10 is too 
large, and you should start with a more sensible estimate such as the BVS.

2) The number of k-points should roughly scale as 1/Volume. If I assume 1000 
for a small 4x4x4 Angstrom cell then for your cell it should be about 16.

3) Why do you only have P-1? Is this based upon some refinement with low 
symmetry (that may be wrong) or what? I expect that the structure has higher 
symmetry. I have seen (too) many people on this list recently using P1 or P-1 
cells, which are in most cases going to be wrong.

On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear Prof. Blaha,

Previously, I have followed the steps as:
deleted the case.struct file
copied the struct file for +10 as case.struct
x dstart
run_lapw -I -fc 10.0 -p
And, I have got the message as "forrtl: severe (67): input statement requires 
too much data, unit 10, file/case/./case.vector_1" at the first cycle.

Now, I have created a new case directory and saved the +10.struct as 
case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The 
same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has 
been executed.

Here, the struct file for +10 is attached below.




On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in optimize.job to find the 
energy of the relaxed one, and could realize the serious mistake now.

Second, yes, the calculation crashes in the first cycle for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the 
following message at the first cycle:
 "forrtl: severe (67): input statement requires too much data, unit 10, 
file/case/./case.vector_1".

May I find the volume optimization with a smaller RKmax value to avoid the 
large data error and later I can have scf with the optimized lattice 
parameters. converged RKmax and Kmesh?




On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear experts and users,

In addition to the above information, I want to mention that commands used in 
optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and 
"run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 
respectively.  The energy versus volume graph (fitted to Murnaghan equation of 
state) looks very different from the usual. I am not getting any idea why lapw2 
crashes (error in paralle lapw2 is shown in lapw2.error) for +10% of change in 
volume. I need your valuable suggestions to proceed with the calculation.




On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban 
mailto:mamani...@gmail.com>> wrote:
Dear experts and users,

I was calculating the volume optimization in parallel (with 8 cores) of an 
orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC 
(Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB 
ECC DDR4 2133 MHz RAM in balanced configuration, Operating system: CentOS-7.3, 
using compiler/intel 2018.5.274). The changes in volume were set to -10, -5, 0, 
5, 10 (in %). I could find error only in lapw2.erro which states "error in 
parallel lapw2". The scf calculations have been completed for the volume 
changes of -10, -5, 0, 5%.

Looking forward for your suggestion.
If you need any additional information please let me know.

Thank you in advance.

--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar


--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department 

Re: [Wien] XMCD S K-edge

[Fecher, Gerhard]

Dear Peter and Krish,
The XMCD is mentioned only for L and M edges in the manual.
I wonder whether the calculation of XMCD for the K edge using joint makes sense 
at all.
The XMCD at the K edge is due to scattering (EXAFS) and has a different origin 
compared to the one at L or M edges
(indeed, the multiple scattering effects appear there, too, but are oftenly 
neglected, because they are week compared to the spin-orbit effects).

Usually you need two energies in XMCD calculations due to the spin orbit 
splitting of the core level e.g.: 2p into 2p3/2 and 2p1/2 or 3d int 3d5/2 and 
3d3/2
but at the K edge (s-state) you don't have spin-orbit splitting !
In magnetic materials, the only splitting for s states would be a Zeeman type 
splitting into s(j=1/2, m_j=+1/2) and   s(j=1/2, m_j=-1/2) .

Indeed, the m_j  (Zeemann) splitting in case of magnetic materials seems 
obviously to be completely neglected, otherwise one would need much more 
energies (e.g.: four for  p3/2 plus two for p1/2).
(maybe its somewhere in the code, I did not check) thus effects of different 
radial matrix elements for different m_j wave functions may be omitted.
Further, everything beyond electric dipole approximation seems to be neglected 
in optics, too.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Montag, 1. Februar 2021 16:23
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] XMCD S K-edge

Have you tried to put these 2 S-1s eigenvalues for E1 and E2 ?

PS: XMCD was contributed by a user. I've never tried XMCD by myself. Did
you try to repeat the results in the published paper ?

Am 01.02.2021 um 15:06 schrieb KRISH:
> Prof. Peter Blaha,
>
> I used spin polarized + spin-orbit calculation. I have got the spin-up
> and spin-dn S-1s core energies.
> Here are the core energy values:
> cas.scfcup
>  1.ATOM  S 4 CORE STATES
> :1S 001: 1S-175.485261107 Ry
> :2S 001: 2S -14.238881461 Ry
> :2PP001: 2P*-10.241763425 Ry
> :2P 001: 2P -10.149047898 Ry
>
> cas.scfcdn
>  1.ATOM  S 4 CORE STATES
> :1S 001: 1S-175.486319774 Ry
> :2S 001: 2S -14.239790578 Ry
> :2PP001: 2P*-10.243054336 Ry
> :2P 001: 2P -10.150333457 Ry
>
> How can I resolve the issue? Could you help me?
>
> Thank you.
> KRISH
>
> On Sun, 31 Jan 2021 at 15:26, KRISH  > wrote:
>
> Dear Wien2k Users,
>
> My question is, I am not sure, how to choose the core_E2 value.
>
> The only core values available for S-atom in the SCF file are:
>
> 1.ATOM S 4 CORE STATES
>
> :1S 001: 1S -175.486319774 Ry
>
> :2S 001: 2S -14.239790578 Ry
>
> :2PP001: 2P* -10.243054336 Ry
>
> :2P 001: 2P -10.150333457 Ry
>
>
> If I select Core_E2 as -175.486 and Core_E1 as any one of the
> remaining values, I get NAN in the produced case.xmcd file for
> RIGHT_POL, LEFT_POL, and XAS;. Has anyone ever tried K-edge XMCD?
> Could someone help me?
>
> Best regards,
>
> KRISH
>
>
>
> On Mon, 25 Jan 2021 at 16:00, KRISH  > wrote:
>
> Dear WIEN2k users,
>
> The above mentioned case.injoint input file gives me syntax
> error when I do
> x joint -up
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
> /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
> Image  PCRoutineLine
> Source
> joint  00420A0E  Unknown   Unknown  
> Unknown
> joint  00443534  Unknown   Unknown  
> Unknown
> joint  0040B368  MAIN__196  
> joint.f
> joint  00402E5E  Unknown   Unknown  
> Unknown
> libc-2.17.so  2B6258A68C05  
> __libc_start_main Unknown  Unknown
> joint  00402D69  Unknown   Unknown  
> Unknown
> 0.002u 0.003s 0:00.00 0.0%0+0k 0+8io 0pf+0w
> error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed
>
>
> I am not sure how to fix this. Could someone help me?
>
> Thank you.
> KRISH
>
> On Fri, 22 Jan 2021 at 18:14, KRISH  > wrote:
>
>   

Re: [Wien] Born charges with hybrids?

[Fecher, Gerhard]

another one that includes also PBE0 is
Density functional theory analysis of the structural and electronic properties 
of TiO2
rutile and anatase polytypes: Performances of different exchange-correlation 
functionals
J. Chem. Phys. 126, 154703 (2007)

sorry I just missed to put it in the last mail

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Montag, 10. August 2020 23:00
An: A Mailing list for WIEN2k users
Betreff: [Wien] Born charges with hybrids?

Has anyone run across calculations of Born charges using hybrids (e.g. HSE)? 
Maybe they are buried somewhere, or this is just not an area people have worked 
on

(N.B., I do not mean Born charge calculations with Wien2k & hybrids.)

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 
www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Born charges with hybrids?

[Fecher, Gerhard]

some comparison of LDA, HF and B3LYP is found in
O. E. Kvyatkovski Ab Initio Calculations of Born Charges in Ferroelectrics with 
a Perovskite Structure
Physics of the Solid State, 2009, Vol. 51, No. 4, pp. 797–80



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Montag, 10. August 2020 23:00
An: A Mailing list for WIEN2k users
Betreff: [Wien] Born charges with hybrids?

Has anyone run across calculations of Born charges using hybrids (e.g. HSE)? 
Maybe they are buried somewhere, or this is just not an area people have worked 
on

(N.B., I do not mean Born charge calculations with Wien2k & hybrids.)

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 
www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

[Fecher, Gerhard]

In the scf file you find the volume:

   LATTICE  = B   
:POT  : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
:LAT  : LATTICE CONSTANTS= 11.31946 11.79152 16.067781.5711.5711.571
:VOL  : UNIT CELL VOLUME =1072.31280

and 11.31946 * 11.79152 * 16.06778 / 2 = 1072.312797243878022456

so what is the problem, beside the rounding  ?

By the way, what you are doing is "searching for a local minimum" but not an 
"optimization"!

You have to find the absolute (!) energy minimum in the a, b, c space
In yourprocedure it might depend on which "minimum energy search" you use to 
start, and on the series of seraches.
You can not expect a priori that only one minimum exists in the range
a +- Delta a, b +- Delta b, c +- Delta c 
and yo might end up in a "wrong" local minimum.

Further, your structure has free position parameters, 
therefore, you have to optimize the positions TOGETHER with the lattice 
parameters,
obviously you did not do that, the positions are equal in both files ?

For completeness:
The "Volume optimization" alone has only a physical meaning for cubic systems 
(or spherical as most of the equations of states are for the pressure-volume 
relation inside earth, 
I wonder how they would look like if the earth was a disk, ... or maybe it is 
;-).

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik15041...@gmail.com]
Gesendet: Samstag, 13. Juni 2020 07:14
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume has changed during running optimization of c/a with 
constant volume & b/a

Dear All,
  I am sending the LiNiNbO4_ca_initial.struct file which is 
obtained after volume optimization with a:b:c =constant. Also I am sending  
LiNiNbO4_ba_initial.struct which is obtained after c/a optimization with 
constant volume and b/a. Both the structures are showing same unit cell volume 
as ~ 2144 bohr^3 as I have obtained in my calculation where as the printed 
volume in the w2web page obtained after c/a optimization is  2058.7690 bohr^3 
which is different than the actual optimized volume we have obtained. Please 
comment on this.

with regards,


On Sat, 13 Jun 2020 at 02:03, Tomas Kana 
mailto:k...@seznam.cz>> wrote:

Zpět
[https://i.im.cz/private-avatar/6be7aba869b05ecd061bd77ff52f23ec0d7890f91360a35dc19cfad48b41ad7080ea62f5311a154a/96]Dnes
 22:15

Tomas Kana
Komu:
wien@zeus.theochem.tuwien.ac.at
Re: [Wien] Volume has changed during running optimization of c/a with constant 
volume & b/a
Dear Shamik, If I understand you correctly then I suggest to visualise better 
your energy-volume curve. Try this (it works for me): 1. Keep c/a and b/a 
experimental ones and run x optimize option 1 and make an energy-volume curve 
by modifying he option save_lapw -d ../$i  $i in the file optimize.job that is 
produced by x optimize. 2. For each separated directory run_lapw and collect 
all the scf files to one one directory and visualise the resulting 
energy-volume curve by  eplot -t vol 3. In each separated directory optimize 
c/a  at constant volume and b/a. Again collect all scf files and visualise both 
"experimental" and "relaxed" energy volume curve in one plot. You will probably 
note and understand the difference between the two mimimums. 4. Do the same 
optimization for b/a at constant volume and c/a and draw the three 
energy-volume curves together. Their minima could again differ. Repeat 3 and 4 
until the resulting e-v curve does not substantially differ from the preceding 
one. Alternatively you may use the package OrthoOpt from wien2k goodies.
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Properties of wave functions

[Fecher, Gerhard]

Thanks, I will try it

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Tran, Fabien 
[fabien.t...@tuwien.ac.at]
Gesendet: Donnerstag, 11. Juni 2020 10:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Properties of wave functions

lapw7 may be helpful (?) but it works only with LAPW basis set (not with 
APW+lo).


From: Wien  on behalf of Fecher, 
Gerhard 
Sent: Thursday, June 11, 2020 10:06 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Properties of wave functions

Dear all,
Is there an easy way to find the properties of the Kohn-Sham wavefunction at a 
given energy and momentum?
Say for example for a well defined k-vector and the Fermienergy, that is for a 
band crossing EF.

In case of spin orbit interaction the wave functions are complex and thus have 
an amplitude and a phase,
is it possible to find the phase of the wave function (or partial waves) 
somewhere in the output of Wien2k ?
(phase can indeed be calculated from real and imaginary part, that would be an 
easy part, but only if they are available)

Maybe there is something that I did not respect, from a naive point of view.

If possible there might also exist some other programs that provides it, it's 
for curiosity.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

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[Wien] Properties of wave functions

[Fecher, Gerhard]

Dear all,
Is there an easy way to find the properties of the Kohn-Sham wavefunction at a 
given energy and momentum?
Say for example for a well defined k-vector and the Fermienergy, that is for a 
band crossing EF.

In case of spin orbit interaction the wave functions are complex and thus have 
an amplitude and a phase,
is it possible to find the phase of the wave function (or partial waves) 
somewhere in the output of Wien2k ?
(phase can indeed be calculated from real and imaginary part, that would be an 
easy part, but only if they are available)

Maybe there is something that I did not respect, from a naive point of view.

If possible there might also exist some other programs that provides it, it's 
for curiosity.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

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Re: [Wien] Extract energy contribution of a single atom

[Fecher, Gerhard]

just for curiosity, 
how is it possible to divide millielectronvolts by Nickel ( "meV/Ni")

it als seems to me that it should be  Delta   E /3 = x Ry  instead of   
Delta   E = x  Ry/3

have fun today

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Freitag, 15. Mai 2020 08:21
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Extract energy contribution of a single atom

It is (to some extend) justified to take this energy difference (1 Ry/3)
by assuming that the energy conributions of all other atoms do not
change between configuration 1 and 2, because only the different
magnetic arrangemnt of the Ni atoms cause this difference. This is of
course not "exact", but a plausible assumption. Thus this "sloppy" notation.

Personally, I would give energy differences per formula unit, except
when you compare formation energies of compounds with different
stoichiometry (eg. one with 3 Ni the other one with 4 Ni).



Am 15.05.2020 um 04:23 schrieb Fan:
> Thank you for your reply, Prof.  Marks. I am afraid I didn't express
> myself clearly. My question is how they get such a quantity like
> "meV/Ni". For instance, in my experience, the energy of the system
> La4Ni3O8 in that paper should be about -17 Ry. Of course, this value
> is meaningful only when you compare it with another energy, which means
> what makes sense is the energy difference. Say we have another
> configuration with an energy -16 Ry (under the same parameters). The
> energy difference is 1 Ry. This is already clear to me, so why and more
> importantly, how they get energy difference per Ni. Did they know the
> energy contribution of Ni to the total energy? like -5000 Ry? This
> doesn't make sense to me. Or they just gave 1 Ry/3 (number of Ni), if so
> how to justify this action, after all, La and O could also have
> contributions to the 1 Ry.
>
> with regards,
>
> Fan
>
> On Thu, May 14, 2020 at 11:55 PM Laurence Marks
> mailto:laurence.ma...@gmail.com>> wrote:
>
> Energy is always a relative term, so you have to reference it. In
> thermodynamics the standard reference is STP; in DFT you can chose
> anything relevant so long as you clearly state what you are doing.
> Since they want to compare the energies for different spin states,
> they chose the lowest (which is reasonable).
>
> N.B., of course comparisons have to be with identical technical
> parameters, e.g. RKMAX, RMT, GMAX, U ...
>
> On Thu, May 14, 2020 at 10:41 AM Fan  > wrote:
>
> Dear WIEN2k users,
>
> Recently I read several papers, which explore the ground state
> with wien2k by comparing the energy contribution of a single
> atom. For example, in table1 of reference
>
> https://iopscience.iop.org/article/10.1088/0953-8984/24/40/405502 
> 
>
> they were looking for energy advantageous magnetic configuration
> by the energy difference per Ni.
> I was wondering how they did that, is this achievable in wien2k?
> or they just calculated the total energy difference and then
> divided by the number of a specific atom?  And why they did this
> instead of comparing the total energy or energy difference per
> formula, which are more straightforward and sensible to me.
>
> Hope someone can enlighten me.
>
> Fan
> ___
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> 
> 
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FpC4rbUdTRuV5JHsAv-Y9PMuqlVfRKBfHcy-qYNThCYdEbj0EcewcYZ6FSepiI5sMHANgA$
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>
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> 

Re: [Wien] How to determine the exchange splitting in metals ?

[Fecher, Gerhard]

u,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane 
Reggad [abde.reg...@gmail.com]
Gesendet: Sonntag, 26. April 2020 12:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to determine the exchange splitting in metals ?

Thanks Dr Gergard or the full explanation

I want to deterine the exchange splitting which allows me to determine the 
Stoner parameter value I

If we take the example of Fe, in the paramagnetic state the number of up and 
the dn electrons  equal both 4 and the DOS bands for up and Dn spins are fully 
symmetrized whereas in the ferromagnetic state  a  double shift occurs for the 
Up and Dn bands ( a shift of the Up bands in the left side and the number of 
the up electrons becomes 5.1 ( the number of the  d elctrons is only 4.62 ) and 
a shift of the Dn bands in the right side and the number of dn electrons 
becomes 2.90 ( the number of d electrons is only 2.42 ).

I think that the exchange splitting energy as Pr Peter said is the sum of the 
energy shift of the Dn bands in the right side and the energy shift of the Up 
bands in the left side.

Is my conclusion correct or not ? and if is it correct how to determine this 
exchange splitting ?

Best regards

On Sun, 26 Apr 2020 at 09:21, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
Actually it is not clear what you want to do, and for what purpose !
... and answer to "Is correct ?" : NO, the exchange splitting is not the energy 
difference between two maxima of the density of states.

Check the band structure of Fe
you see that there are in the majority case three bands (states) occupied at 
the Gamma point,
these are from bottom (lowest energy) a1g (s), t2g (dxy, dxz, dyz) , and eg 
(dz^2, dx^2-y^2)
in the minority case only the a1g and t2g are at Gamma below the Fermi energy.
(the degeneracy is seen from the dispersion in the Sigma direction)

You should easily find out that  there is no unique splitting, but it depends 
on the state,
and as I already mentioned in earlier mail you have different splittings 
(including not only exchange splitting) depending on the k-points and their 
symmetry.

The energies of the bands, or better the ranges of the band energies are 
(roughly, depending on the k-mesh) given in the case.scf2up/dn  files.

To find the correct energies at Gamma you van either have a look in the 
spaghetti files or better use irrep.
(Note their might be changes in the band series if you have a more complicated 
system,
 and then you have to use irrep do find the correct band character)
The case.outputirruo/dn contains all informations, in a shortened way you will 
find for iron something like
(note that I cut the values after 3 digits)

for the states at Gamma (using irrep, eigval in Ry, all other information 
skipped):
from up  from down
bnd ndg  eigval  eigval 
diff * 13.605   my info: band character
 4  1   -0.021 ..  =G1+0.005 ..  =G1+  ==>  0.22 eV 
 A1g  (s)
 5  30.436 ..  =G5+0.57  ..   =G5+  ==>  1.91 eV
  T2g   (dxy, dxz, dyz)
 8  20.525 ..  =G3+0.728 ..  =G3+  ==>  2.75 eV 
  Eg (dz^2,  dx^2-y^2)

you see that there is a very different splitting that depends on the character 
of the state !
(Principally one could calculate the average (1.9eV all, 2.2eV only d, note the 
degeneracy !),
but I think that this is an oversimplification and might be used for very rough 
comparison only.)

To use single maxima of the density of states for determination of the 
splitting does not make any sense,
just plot the density and shift either up or dn DOS by the value you found to 
see that it doesn't tell anything.
(The idea of Peter would only work if the up/dn densities are identical with 
only a rigid shift, what is usually never the case.)

Another way may be to try to find the average energy of the bands, as I 
mentioned before, but this will only give a very rough idea as it includes not 
only
the exchange but also the crystal field and possible other splittings. Further 
one has to take care on suitable energy ranges (see case.scf2) and 
normalization.
The difference in the band energies for majority and minority electrons, 
however, is still a good measure for the magnetic energy.

You where also asking for " the exchange splitting between the paramagnetic and 
ferromagnetic states", it is not clear what you mean ?
Do you mean the shift of the states between non-spinpolarized and spinpolarized 
up, and between non-spi

Re: [Wien] How to determine the exchange splitting in metals ?

[Fecher, Gerhard]

lto:abde.reg...@gmail.com>> wrote:
Thanks Gerhard for the explanation but I couldn't apply the inforation to get 
the exchange splitting neither from the DOS nor from the band structure

Now i have some questions about my idea using the DOS picture and I want from 
both of you to answer me

- is it possible from the files case.outputtup and case.outputtdn to get the 
energies corresponding to the integrated DOS values for spin up (5.1 e) and 
spin down (2.9 e) ? in the case o iron Fe
- Is it possible to determine the exchange splitting as follows: dE = E (5.1 e) 
- E (2.9 e) in abslute value

On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad 
mailto:abde.reg...@gmail.com>> wrote:
Thanks Gerhard for the explanation but I couldn't apply the inforation to get 
the exchange splitting neither from the DOS nor from the band structure

Now i have some questions about my idea using the DOS picture and I want from 
both of you to answer me

- is it possible from the files case.outputtup and case.outputtdn to get the 
energies corresponding to the integrated DOS values for spin up (5.1 e) and 
spin down (2.9 e) ? in the case o iron Fe
- Is it possible to determine the exchange splitting as follows: dE = E (5.1 e) 
- E (2.9 e) in abslute value

I have joinded the case.outputt files or the paraagnetic and ferromagnetic 
state of iron Fe

Best regards



On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
maybe use irrep to see how much the bands at the Gamma point are splitted 
between up and down
(single k-point no shift of BZ before calculating lapw1 -up, -dn; but be 
carefull which states at Gamma you compare)
Note the splitting depends on k, what you easily see from the bands, therfore a 
comparison of the bands mmight not be very helpful.

the mean or state resolved splittings may also be calculated by the difference 
in the band energies for up and down states, that is
 integral n(E)up * E dE   -   integral n(E)down * E dE
where the integrals run over all occupied states of the valence bands, or you 
use only particular states, e.g. all d pr eg, or t2g only.
(Note the sum is the overall band energy, that you may compare to that of the 
paramagnetic state, if you wish to do for whatever reason)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Abderrahmane Reggad 
[abde.reg...@gmail.com<mailto:abde.reg...@gmail.com>]
Gesendet: Freitag, 24. April 2020 11:30
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to determine the exchange splitting in metals ?

Thanks Pr Plaha for the explanation

Now how to determine it through the band structure

Best regards

On Fri, 24 Apr 2020 at 09:14, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at><mailto:pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>>>
 wrote:
I would do this with the band structure (because this could be
k-dependent), but DOS is also fine.

Just shift up and dn DOS in energy until they overlap as much as
possible. This shift is your exchange splitting.

Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
> Hello wien2k users
>
> I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
> transition metals Ni , Fe and I want to determine the exchange splitting
> between the paramagnetic and ferromagnetic states.
>
> How to do that ?
>
> Best regards
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] How to determine the exchange splitting in metals ?

[Fecher, Gerhard]

maybe use irrep to see how much the bands at the Gamma point are splitted 
between up and down
(single k-point no shift of BZ before calculating lapw1 -up, -dn; but be 
carefull which states at Gamma you compare)
Note the splitting depends on k, what you easily see from the bands, therfore a 
comparison of the bands mmight not be very helpful.

the mean or state resolved splittings may also be calculated by the difference 
in the band energies for up and down states, that is
 integral n(E)up * E dE   -   integral n(E)down * E dE
where the integrals run over all occupied states of the valence bands, or you 
use only particular states, e.g. all d pr eg, or t2g only.
(Note the sum is the overall band energy, that you may compare to that of the 
paramagnetic state, if you wish to do for whatever reason)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane 
Reggad [abde.reg...@gmail.com]
Gesendet: Freitag, 24. April 2020 11:30
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to determine the exchange splitting in metals ?

Thanks Pr Plaha for the explanation

Now how to determine it through the band structure

Best regards

On Fri, 24 Apr 2020 at 09:14, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
I would do this with the band structure (because this could be
k-dependent), but DOS is also fine.

Just shift up and dn DOS in energy until they overlap as much as
possible. This shift is your exchange splitting.

Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
> Hello wien2k users
>
> I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
> transition metals Ni , Fe and I want to determine the exchange splitting
> between the paramagnetic and ferromagnetic states.
>
> How to do that ?
>
> Best regards
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria
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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Fecher, Gerhard]

you did not follow completely the initso !
it should create the in1c, if you apply spin orbit interaction in the spin 
polarised calculation then you don't have inversion symmetry anymore., that's 
clearly described in the manual.

I suggest you should use strictly w2web and follow its scheme for 
initialisation of SO, and don't try to "invent" an own scheme by neglecting 
necessary steps.
For beginnners this is the savest way

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Luc Fruchter 
[luc.fruch...@u-psud.fr]
Gesendet: Donnerstag, 23. April 2020 16:24
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

>When SO is activated, this is lapwso (and not lapw1) which adds the U-potential
>to the Hamiltonian matrix (have a look at the file :log).

Thanks for rectifying (you probably mean 'adds SO'). I should have written for 
the actual scheme
"lapw1 -up -band -orb -so" which may be, from U.G. program flow in p.44, has 
lapw1 call lapwso by itself ?
Still, I do not understand this requirement for case.in1c file from lapw1 ?


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Re: [Wien] AFM type II

[Fecher, Gerhard]

Dear Martin,
this concerns your remark:
"With two magnetic species, say, Mn and Cu, you would wind up with
different size of the moment on Mn and Cu. I know of no case where exact
compensation into an AFM structure occures by accident in such a
situation."

You may have the situation of a completely compensated ferrimagnet exampels are:
CrMnSb (or VFeSb) in the cubic C1b structure
H. van Leuken and R. A. de Groot, Phys. Rev. Lett. 74, 1171 (1995)
or more complicated
Mn1.5FeV0.5Al
Rolf Stinshoff et al; Phys. Rev. B 95, 060410(R) (2017)

However, it is by purpose rather than by accident.

This was already found by Neel in his work on antiferromagnets (probably it is 
mentioned in the Nobel lecture)



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pieper 
[pie...@ifp.tuwien.ac.at]
Gesendet: Mittwoch, 29. Januar 2020 12:49
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] AFM type II

No one can give you an honest answer without knowing the structure you
put these elements in. Zr, S, Se are almost certainely non-magnetic, but
there are quite a few structures with magnetic moments on Cr, Cu, and of
course on Mn.

To make terminology more complicated, remember that AFM means fully
compensated magnetic moments. The net magnetization of a unit cell of
some AFM structure is zero. This does not happen by coincidence, it is
because by symmetry all moments have the same size, and there are as
many of them pointing in one direction as there are pointing in exactly
the opposite direction.

So, IF your compound REALLY is AFM by experiment (NO net magnetization),
you almost certainely have only one magnetic species in there (probably
Mn). With two magnetic species, say, Mn and Cu, you would wind up with
different size of the moment on Mn and Cu. I know of no case where exact
compensation into an AFM structure occures by accident in such a
situation. You always get something with net moment - and these are
called ferrimagnetic structures. And since we are at it: there are
canted and helical strucutures where the moments are not collinear (not
within the scope of Wien2k), there are spin density waves, ...

Scanning this thread my advice would be to study a (good) book on solid
state physics, with special attention payed to its chapter discussing
magnetic order. If it doesn't have such a chapter its not a good book -
at least not for you. Do NOT use wikipedia or this mailing list and its
archive as a substitute for such a reading. It will not work.


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 2020-01-27 17:45, schrieb djamel slamnia:
> WHEN I STUDY A COMPOUND CONTAINS THIS ELEMENETS CU  MN   CR  ZR S SE
>
> BETWEEN THEM WITCH ONE TO PUT IT SPIN UP OR DOWN AND NON-MAGNETIC ???
>
>  Le lundi 27 janvier 2020 à 14:22:39 UTC+1, Gavin Abo
>  a écrit :
>
>  As previously mentioned [1], a short literature survey showed that
> AFM type II and III are terms used for _fcc_ and _bcc_ lattices.
> Since spacegroup 156 is not one of those, it might be inappropriate to
> use those terms for spacegroup 156 having a _primitive_ lattice [2] of
> the hexagonal crystal family.  If you do a more extensive literature
> survey yourself and find a paper (article, book, etc.) that defines
> the AFM magnetic orders for spacegroup 156, then reference and use it
> for what the AFM order is.  If there is not any notations and terms
> for AFM magnetic orders for spacegroup 156, you might have to make
> your own figure or write in your own words what the definition is
> should any AFM magnetic orders exist for it.
> Keep in mind that as mentioned before in the mailing list archive, the
> initial configuration can be set in case.inst with "instgen_lapw -ask"
> [3].
>
> Though, you need to check the final magnetic order that comes out of
> the scf [4], because the configuration set in case.inst with
> instgen_lapw is just the initial one that could change [5,6].
>
> It is also possible to try to force a magnetic order using dmatup/dn
> matrices but the final magnetic order is still what comes out of the
> scf and could be different [6-11].
>
> Therefore, it likely not beneficial to name the AFM order before
> starting a calculation such that you would likely want to identify the
> name of the magnetic order after having finished the converged
> calculation.
>  [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19515.html
> [2] 

Re: [Wien] Ghost band error in SnS2 continued....

[Fecher, Gerhard]

I guess that is caused by wrong lattice parameters,
with experimental values of a=3.638 AA and  c=5.88 AA one has already with pure 
GGA a band gap of 1.4 eV (optical gap about 2 eV)

I wonder why a U of 9 eV should be needed to increase the gap by only 0.6eV (if 
the indirect gap is 2 eV), seems there is something ill defined.

(Note that there are many experimental values given that are measured under 
pressure)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Dienstag, 28. Januar 2020 16:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Ghost band error in SnS2 continued

I suggest looking into:

a) Whether experimentally this is a direct or indirect band-gap material. If it 
is an indirect gap, what that value is. The number in case.scf2* is the 
"minimum gap", not the sometimes larger direct gap. Trust experiment, do not 
just follow what someone else did.

b) Look at the DOS to see what the HOMO & LUMO states are, not just the gap.

c) From b), look at what the +U is doing. Is it pushing the d-bands lower, or 
the S higher? Use some deep core state as a reference (not simply the Fermi 
energy).

d) Try -eece. While it is similar to +U , it is not the same and might work 
better.

e) Try forcing the d-states into the core. For this you would use a larger RMT 
and instead of -6 use ".985" for your case. This will then use dstart to handle 
the tails of the states that are being forced into the core. This might work, 
although you will probably need to add a d linearization energy at something 
like 1.5 Ryd to avoid getting fake d-states (and ghostbands). This is somewhat 
advanced.

On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
I want to simulate Li intercalation voltage in SnS2. But for that I need to 
simulate pristine SnS2 properly

On Tue, Jan 28, 2020, 19:46 Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
Reducing the RMT by 30% is somewhat large.

The key question is what are you trying to do? Reproducing a result with Vasp 
is not good science if that is your purpose. Without that information I doubt 
that anyone can provide useful advice

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:

Dear  Professor Laurence and wien2k users,

  with reference to my earlier mail on 
SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and 
corresponding band gap. The details are as follows;

U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
U= 9 eV   RMT reduction 30%Band gap = 1.512 eV

I have not able to reproduce the band gap ~ 2.1 eV as computed earlier using 
Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also, whether 30% reduction of 
RMT  is acceptable???

Looking forward to further guidance from you.

with regards,
[https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[Fecher, Gerhard]

Please consult pages 236, 237 of the book J. Kübler Theory of Itinerant 
Electron Magnetism (revised Edition) Oxford 2009
to find out under which condition fcc (gamma) Fe is ferromagnetic, 
antiferromagnet or has a spiral spin order

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane 
Reggad [abde.reg...@gmail.com]
Gesendet: Freitag, 8. November 2019 10:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Beween non spin polarized and spin polarized calculations

Hello wien2k users

When we made calculation of the fcc Fe metal with gga functional we have found 
that the non spin polarized calculation gives lower energy than the spin 
polarized calculation.

1) What does that it mean?
2) Should we proceed to other magnetic calculations ( AFM and FERRI ) to find 
the magnetic ground state?

Best regards

--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria
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Re: [Wien] help

[Fecher, Gerhard]

your RMT is wrong:
 RMT( 1)=0.0 AND RMT( 1)=0.0

please provide youre structure file.

Mabe it is a good idea that you go step by step through the initialisation 
using W2Web starting from the structure generator. Be sure to perform all (!) 
needed steps.
(Use a fresh, empty directory !)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Prakash 
Govindaraj [pg8...@srmist.edu.in]
Gesendet: Donnerstag, 7. November 2019 17:56
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] help

Dear wien2k admin,
 I am getting Error while during initialize calc. in wien2k16. How 
to resolve it myself. Please help me.
Thank you.

STDOUT


[1m next is setrmt (B[m

[1m next is nn (B[m

Note: The following floating-point exceptions are signalling: 
IEEE_DIVIDE_BY_ZERO

STOP NN ENDS

  please specify nn-bondlength factor: (usually=2)

 blebleble

 B  1 RELA

 jatom=   1



ATOM 1  Fe ATOM 1  Fe

 RMT( 1)=0.0 AND RMT( 1)=0.0

 SUMS TO 0.0  LT.  NN-DIST= 4.66109

0.001u 0.001s 0:00.00 0.0%  0+0k 0+24io 0pf+0w

[1m next is sgroup (B[m

>   sgroup (22:01:55) 0.001u 0.000s 0:00.00 0.0%   0+0k 0+8io 0pf+0w

  Names of point group: m-3m   4/m -3 2/m   Oh

Number and name of space group: 229 (I m -3 m)

[1m next is symmery (B[m

>   symmetry   (22:01:55)  SPACE GROUP CONTAINS INVERSION

0.001u 0.002s 0:00.00 0.0%  0+0k 0+80io 0pf+0w

[1m next is lstart (B[m

  SELECT XCPOT:

  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]

   LDA[( 5)]

   WC [(11)  GGA of Wu-Cohen 2006]

   PBESOL [(19) GGA of Perdew etal. 2008]

  SELECT ENERGY to separate core and valence states:

  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)

  ALTERNATIVELY: specify charge localization

  (between 0.97 and 1.0) to select core state



Atomic configuration for atom: FeZ=  26.00

LSTART ENDS

ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009

You have to change your atomic configuration in Iron.inst

>   inputfiles prepared (22:01:55)

[1m inputfiles prepared (B[m

[1m next is kgen (B[m

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

 length of reciprocal lattice vectors:   1.651   1.651   1.651   7.937   7.937  
 7.937

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

  20  k-points generated, ndiv=   7   7   7

KGEN ENDS

[1m next is dstart (B[m

>   dstart  -p (22:01:55) running dstart in single mode

forrtl: severe (24): end-of-file during read, unit 81, file 
/opt/home/kathirvel/WIEN2k/Iron/Iron.rsp

Image  PCRoutineLineSource

dstart 0041DDA6  Unknown   Unknown  Unknown

dstart 00442D47  Unknown   Unknown  Unknown

dstart 0040B439  init_ 136  init.F

dstart 004099BA  MAIN__ 18  dstart.F

dstart 0040335E  Unknown   Unknown  Unknown

libc-2.17.so   2B463081BB35  __libc_start_main 
Unknown  Unknown

dstart 00403269  Unknown   Unknown  Unknown

0.014u 0.009s 0:00.02 50.0% 0+0k 0+24io 0pf+0w

error: command   /opt/home/kathirvel/wien2k16/dstartpara dstart.def   failed

[1m \n stop error \n (B[m


With regards
Prakash g

Sent from Mail for Windows 10

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Re: [Wien] Sub: Error during initialization calc in wien2k

[Fecher, Gerhard]

Your RMT is 0.0, seems your structure has a problem

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Prakash G 
[pg8...@srmist.edu.in]
Gesendet: Donnerstag, 7. November 2019 17:50
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Sub: Error during initialization calc in wien2k

Dear wien2k admin,
 I am getting Error while during initialize calc. in wien2k16. How 
to resolve it myself. Please help me.
Thank you.

STDOUT


[1m next is setrmt (B[m

[1m next is nn (B[m

Note: The following floating-point exceptions are signalling: 
IEEE_DIVIDE_BY_ZERO

STOP NN ENDS

  please specify nn-bondlength factor: (usually=2)

 blebleble

 B  1 RELA

 jatom=   1



ATOM 1  Fe ATOM 1  Fe

 RMT( 1)=0.0 AND RMT( 1)=0.0

 SUMS TO 0.0  LT.  NN-DIST= 4.66109

0.001u 0.001s 0:00.00 0.0%  0+0k 0+24io 0pf+0w

[1m next is sgroup (B[m

>   sgroup (22:01:55) 0.001u 0.000s 0:00.00 0.0%   0+0k 0+8io 0pf+0w

  Names of point group: m-3m   4/m -3 2/m   Oh

Number and name of space group: 229 (I m -3 m)

[1m next is symmery (B[m

>   symmetry   (22:01:55)  SPACE GROUP CONTAINS INVERSION

0.001u 0.002s 0:00.00 0.0%  0+0k 0+80io 0pf+0w

[1m next is lstart (B[m

  SELECT XCPOT:

  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]

   LDA[( 5)]

   WC [(11)  GGA of Wu-Cohen 2006]

   PBESOL [(19) GGA of Perdew etal. 2008]

  SELECT ENERGY to separate core and valence states:

  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)

  ALTERNATIVELY: specify charge localization

  (between 0.97 and 1.0) to select core state



Atomic configuration for atom: FeZ=  26.00

LSTART ENDS

ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009

You have to change your atomic configuration in Iron.inst

>   inputfiles prepared (22:01:55)

[1m inputfiles prepared (B[m

[1m next is kgen (B[m

  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)

 length of reciprocal lattice vectors:   1.651   1.651   1.651   7.937   7.937  
 7.937

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)

  20  k-points generated, ndiv=   7   7   7

KGEN ENDS

[1m next is dstart (B[m

>   dstart  -p (22:01:55) running dstart in single mode

forrtl: severe (24): end-of-file during read, unit 81, file 
/opt/home/kathirvel/WIEN2k/Iron/Iron.rsp

Image  PCRoutineLineSource

dstart 0041DDA6  Unknown   Unknown  Unknown

dstart 00442D47  Unknown   Unknown  Unknown

dstart 0040B439  init_ 136  init.F

dstart 004099BA  MAIN__ 18  dstart.F

dstart 0040335E  Unknown   Unknown  Unknown

libc-2.17.so   2B463081BB35  __libc_start_main 
Unknown  Unknown

dstart 00403269  Unknown   Unknown  Unknown

0.014u 0.009s 0:00.02 50.0% 0+0k 0+24io 0pf+0w

error: command   /opt/home/kathirvel/wien2k16/dstartpara dstart.def   failed

[1m \n stop error \n (B[m


With regards
Prakash g
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Re: [Wien] Volume optimization

[Fecher, Gerhard]

Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
  x symmetso # -c 
  cp case.struct_so case.struct
  cp caseclm_so ...
  ...
  runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 
www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Band structure sensitivity to RMT reduction

[Fecher, Gerhard]

Hello Oleg
Did you use W2Web to reduce the RMT they should be 2.5000 and 2.3800 (Ta, As) 
without reduction 
and the nearest neighbor distance should then be 4.91549 which is 0.03549 
larger than the sum of the RMTs thus they are not touching spheres.

I can't use your k-path for the bands as I start the calculation from home 
using an iPad and that doesn't come with xcrysden
I do not see much difference in the band structure when using the bcc path 
suggested by W2Web
with SO shows only the expected band splittings compared to the calculation 
without.
(Indeed when reducing rMT by 3 % (2.43 2.31) then the Fermi energy changes, but 
the bandstructure seems to be rather the same)

Note I used batch initialisation with 100 k points and everything else default
Energy window in case.inso -12.0  2.5
SO at all atoms.

Finally: I use Wien2k 19.1


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel 
[rub...@mcmaster.ca]
Gesendet: Dienstag, 5. November 2019 18:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Band structure sensitivity to RMT reduction

Thank you for the comments!

There is no leakage with any reduction used. The init_lapw runs clean
(no warnings). There are very tiny changes in RMTs when going from 0.5%
to 0% reduction.

Best regards
Oleg


On 11/5/2019 11:43 AM, Laurence Marks wrote:
> Remember, SOC is only within the RMTs, see
> http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf
>
> N.B., if the RMTs are too large you may also have leakage. For instance,
> with NiO (for instance) if too large an RMT is used for the Ni the O 2p
> states can leak into the Ni RMT which can lead to anomalies with +U or
> -eece.
>
> On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel  > wrote:
>
> Dear Wien2k Community,
>
> I compute the band structure of TaAs. The steps are set in the tutorial
> file "TaAs topological.pdf" available via the download link below. In
> the tutorial, I recommended a 3% RMT reduction even though the
> structural relaxation is not intended. With this settings, it is
> possible to get the band structure (see file "with-SOC.pdf"), which is
> very similar to the literature.
>
> However, if the RMT redirection is skipped during initialization (RMT
> redirection = 0), the band structure transforms drastically (see file
> "with-SOC.pdf"). It seems that the value of the gap between spheres is
> not important. It is important to have it (even 0.5% is OK).
> Interestingly, the presence of a gap between MT spheres affects the
> band
> structure only when SOC is present. The band structure is _not_
> sensitive to the presence of a gap between MT spheres without SOC (see
> file "without-SOC.pdf").
>
> As far as I understand, the wave function is continuous in the value
> and
> slope at the interface between MT region and the interstitial (plane
> wave) region. Perhaps, this condition is not fulfilled in the point
> where two MT spheres touch each other? What I do not understand is why
> it has such profound consequences only with SOC? Any thought will be
> appreciated.
>
> Thank you in advance.
>
> Best regards
> Oleg
>
> Files download link (avalable for 7 days):
> 
> https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=
>
>
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rub...@mcmaster.ca 
> Tel: +1-905-525-9140, ext. 24094
> Web:
> 
> https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs=
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at 
> 
> 

Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

[Fecher, Gerhard]

Dear Bahmu,
there are no changes in SRC_elast since 2013 (most are from 2002 !) that is, it 
should not matter which version one uses (supposed they are compiled correctly)

***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
shows that a problem in anaelast appears when trying to fit the data for tetra 
(maybe later for rhomb, too)

this means your tetra.lat and/or tera.ene files have a problem (and/or 
rhomb.ene and/or rhomb.lat) 
they should be created by the ana_elast_lapw script (not by the anaelast 
program !)
the existence of eos.xxx files only is not enough !

Do all necessary files exist and are all names and directories correct ? 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Donnerstag, 26. September 2019 14:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] some one using elast package can help me [INVALID INPUT 
PARAMETER]

Yes, I  also doubt about energy but I could not find any energy related issue.
Also, switching over Wien2k_18.2 is not an issue as other cases are working 
fine.
Please find the data directory here
https://we.tl/t-2d5o1Tp9e2

Regards
Bhamu


On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
Probably you have some incorrect energies or something else is wrong in one or 
more of your calculations. It might be that there is a format problem; if you 
used 19.1 to calculate use the 19.1 elastic package. And/or switch to only 
using 18.2. I suggest that you plot the values by hand, which may also indicate 
the problem.

Without the actual values you used I doubt that anyone can help you much more 
than this. They would need to replicate the problem in order to solve it.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu 
mailto:kcbham...@gmail.com>> wrote:
Dear Wien2k users,

I am facing this issue, INVALID INPUT PARAMETER,  first time and I could not 
figure it out how to solve this problem.
I run a elastic calculation with very recent version of Wien2k and then tried 
to fit the data with Wien2k_18.2.
For one case I do not see any issue but for another case (225 SG for both the 
case), ana_elast_lapw is not generating rhomb.strain rhomb.fit, tetra.strain, 
and tetra.fit in the */results/output data.
my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output seems 
okay to me.
The */results/*struct files are correctly read from its home dir (one step own 
dir).
I compared the case with another case which has been compiled with no 
error/warning and I see no data file is missing.


The message on screen I am getting is


eos_
tetra_
rhomb_
 ***
 ***
  We are calculating elastic tensor for
 F Cubic phase:
   blebleble
  At volume:
  1066.03 bohr^3 per formula
 ***
 ***


 *
Birch Murnaghan fit done

At volume=   1066.03 bohr^3
Pressure is: 0.12 a.u. or   0.178 GPa
Bulk modulus is: 0.009284 a.u or   136.579 GPa=(C11+2C12)/3
 *

Hit return to continue

 ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.
 ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED
 *  INVALID INPUT PARAMETER.
 *  ERROR NUMBER = 2
 *
 ***END OF MESSAGE

 ***JOB ABORT DUE TO UNRECOVERED ERROR.
0  ERROR MESSAGE SUMMARY
 LIBRARYSUBROUTINE MESSAGE START NERR LEVEL COUNT
 SLATEC DPOLFT INVALID INPUT PARAME 2 1 1


**
 Plotting results 
**

press RETURN to continue

Do you want a hardcopy? (y/N)
press RETURN to continue
"tempor", line 4: warning: Cannot find or open file "tetra.strain"
"tempor", line 4: warning: Cannot find or open file "tetra.fit"
"tempor", line 4: No data in plot

Do you want a hardcopy? (y/N)
press RETURN to continue
"tempor", line 4: warning: Cannot find or open file "rhomb.strain"
"tempor", line 4: warning: Cannot find or open file "rhomb.fit"
"tempor", line 4: No data in plot

Do you want a hardcopy? (y/N)
mv: No match.


Any help will be appreciated.

Regards
Bhamu
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Re: [Wien] where is the Number of iterations (:ITE) stored

[Fecher, Gerhard]

Thanks,
sed -i '1s/[0-9]\+ */ 0/g' case.clmsum
should do the job, when used correctly in optimize.job, or by hand

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Freitag, 20. September 2019 08:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] where is the Number of iterations (:ITE) stored

It is in the clmsum file. Just reset it there to zero.

Am 20.09.2019 um 08:13 schrieb Fecher, Gerhard:
> Dear Peter or someone else who has a solution,
> where can I find the number of iterations that is printed in the case.scf, 
> for example
> :ITE983:983. ITERATION
>
> it seems this number is somewhere stored from previous scf cycles and then 
> used when a calculation is retarted or continued (probably with other 
> parameters)
> in some cases this is helpful, in others, e.g.: optimization, it is rather 
> confusing
>
> I like to reset it during optimize, otherwise it will add the numbers up at 
> each new volume (structure) and reaches after a while "unreal" numbers as in 
> the example above.
> That is, I like to start always with iteration 1 for each new volume 
> (structure) such that I can see directly how many scf cycles it took for each.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-

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[Wien] where is the Number of iterations (:ITE) stored

[Fecher, Gerhard]

Dear Peter or someone else who has a solution,
where can I find the number of iterations that is printed in the case.scf, for 
example
:ITE983:983. ITERATION

it seems this number is somewhere stored from previous scf cycles and then used 
when a calculation is retarted or continued (probably with other parameters)
in some cases this is helpful, in others, e.g.: optimization, it is rather 
confusing

I like to reset it during optimize, otherwise it will add the numbers up at 
each new volume (structure) and reaches after a while "unreal" numbers as in 
the example above.
That is, I like to start always with iteration 1 for each new volume 
(structure) such that I can see directly how many scf cycles it took for each.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

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Re: [Wien] How to flip only one atom’s spin in ferromagnetic supercell ?

[Fecher, Gerhard]

Dear Min Lin,
to flip the spin of a particular atom 
first use 
==> 3.“label” an atom (put a 1 in the 3rd column next to the element name) to 
make this atom unique (needed eg. for core-holes)
(maybe you need to create first a P1 cell to have individual access to all 
atoms in the cell, but this you should already have from your supercell 
creation)
then use
==> instgen_lapw during initialisation to set the initial spin direction up or 
down (or edit case.inst)

sgroup will find the changed symmetry using the "numbererd" atoms 
this symmetry is independent on the spin s group just realizes that something 
at this atoms is different, 
the resulting symmetry may be different if you use spin-orbit interaction and 
do not change only up/down but also the spin direction.

Note: it is not necessary that the initial spin orientations (up/down) are kept 
during the scf cycle.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 林敏 
[20520180155...@stu.xmu.edu.cn]
Gesendet: Mittwoch, 18. September 2019 03:01
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to flip only one atom’s spin in ferromagnetic supercell ?

Dear Wien experts,

For special reasons, I need flip only one atom’s spin in ferromagnetic 
supercell.

As we know, non-equivalent atoms will be reduced by “x symmetry” for supercell 
in init_lapw, and this reduction can be prevent by lowering the symmetry. There 
are four methods listed on User’s guide (10.4 Supercell calculations on TiC):

1.delete an atom (to simulate a vacancy)
2.replace an atom by another element (impurity)
3.“label” an atom (put a 1 in the 3rd column next to the element name) to make 
this atom unique (needed eg. for core-holes)
4. displace an atom (for phase transitions or phonons)

In my understanding, these all lower geometry symmetry. So, Lower the symmetry 
of electronic structure (flipping only one atoms’ spin) doesn’t work? Is there 
another method for prohibiting the reduction of number of non-equivalent atoms?

I really appreciate if any suggestions.

———
Min Lin
2018 Ph. D student
Physical Chemistry
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering
Xiamen University
China
e-mail: lin...@stu.xmu.edu.cn
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Re: [Wien] metal or semiconductor

[Fecher, Gerhard]

Dear who ever you are,
it seems you do not know what you are doing:
you are talking in one e-mail about Nd (Neodymium) and in another one about Nb 
(Niobium), so what ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User 
[wien2k.u...@gmail.com]
Gesendet: Donnerstag, 8. August 2019 11:56
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] metal or semiconductor

we have not 4f-Nb states in DOS

Le jeu. 8 août 2019 à 11:53, Laurence Marks 
mailto:laurence.ma...@gmail.com>> a écrit :
What about the 4f?

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Aug 8, 2019, 17:42 Wien2k User 
mailto:wien2k.u...@gmail.com>> wrote:
I'm sorry for the mistake but the element is the Niobium (Nb) with 4d partially 
filled states

Le jeu. 8 août 2019 à 07:22, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> a écrit :
Nd does not have 3d valence states.

Am 07.08.2019 um 22:35 schrieb Wien2k User:
> Dear Prof. Peter BLAHA
>
> Thank you for all these explanations
>
> for our system, the gap is built by 3d-states of Neodymium only
>
> within GGA+U, Fermi level passes through the top of the valence band
> with the presence of a band overlap between 3d states. But by adding
> mBJ, the level shifts to the top of the valence band with acreationof a
> band-gap
>
> We have considered thta mBJ is more suitable for our system, but we are
> still waiting for comments from you
>
> Thanks again
>
>
>
> Le mer. 7 août 2019 à 20:38, Peter Blaha 
> mailto:pbl...@theochem.tuwien.ac.at>
> >> a 
> écrit :
>
> GGA+U affects only the position of the correlated electrons (3d band or
> 4f, ..), but not of the delocalized states (eg. Ni-4s band in NiO)
>
> Therefore you cannot get the correct gap in NiO with GGA+U, because the
> Ni-4s states limit the size of the gap, even when you split the d-band
> by an enormous U.
>
> mBJ also affects the Ni-4s states and shift it up, so that the gap is
> correct.
>
> On the other hand, for 4f systems, mBJ can be too "weak" to open a gap.
>
> Since we do not know your compound, we cannot say anything concrete,
> but: yes, there is a possibility that GGA+U still gives a metal while
> mBJ gives a semiconductor.
>
>
>
> Am 07.08.2019 um 19:39 schrieb Wien2k User:
>  > Dear Prof.Laurence Marks
>  > thank you very much for your reply
>  >
>  > my scientific reasoning is the following;
>  > i noticed that mbj and GGA+U give almost the same band topology
> except
>  > that mBJ caused a band shift that showed semiconductor behavior,
>  > i think that mBJ is better suited to describe band-gaps than
> GGA+U, i
>  > think the material is semiconductor
>  >
>  > I still have a confirmation or another explanation
>  >
>  > Le mer. 7 août 2019 à 19:30, Laurence Marks
> mailto:laurence.ma...@gmail.com> 
> >
>  > 
>  écrit :
>  >
>  > A good question which nobody can answer for you. These
> questions are
>  > why we do science.
>  >
>  > _
>  > Professor Laurence Marks
>  > "Research is to see what everybody else has seen, and to
> think what
>  > nobody else has thought", Albert Szent-Gyorgi
>  > www.numis.northwestern.edu 
> 
> 
>  >
>  > On Wed, Aug 7, 2019, 18:22 Wien2k User 
> mailto:wien2k.u...@gmail.com>
> >
>  > 
>   >
>  > Dear Wien2k users;
>  >
>  >
>  > after GGA+U+SOC calculation,  I found that the studied
> material
>  > is a metal ( even for a large value of Ueff ) but when I
> redid
>  > another calculation with mBJ based on GGA+U+SOC
>  > {mbj(GGA+U+SOC)}, I found a semiconductor.
>  >
>  > Which of these two 

Re: [Wien] gfortran compilation and run problems for 19.1

[Fecher, Gerhard]

Dear Gavin, 
Sorry my question was probably to short, it should read
 Does anyone know whether "== " works with gfortran ?

With ifort the following test works well, but I cannot test it with gfortran
The answer in the Intel forum that you quote does not include "=="

 program logicaltest
  implicit none
!
! test ==, .eq., .eqv.
!
  logical   a, b, c

  a=.true.
  b=.true.

  if(a == b) then
 write(6,*) 'a = b'
  end if

  if(a .eq. b) then
 write(6,*) 'a .eq. b'
  end if

  if(a .eqv. b) then
 write(6,*) 'a .eqv. b'
  end if
  
  end


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Mittwoch, 26. Juni 2019 03:37
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] gfortran compilation and run problems for 19.1

The == should work for C/C++ language.  I don't recall ever seeing that being 
used for Fortran.

A quote from a HP Doctor Fortran article [ 
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/274462
 ]:

"The real trouble with making assumptions about the internal value of LOGICALs 
is when you try testing them for "equality" against another logical expression. 
The way many Fortran programmers would naturally do this is as follows:

IF (LOGVAL1 .EQ. LOGVAL2) ...

but the results of this can vary depending on the internal representation. The 
Fortran language defines two operators exclusively for use on logical values, 
.EQV. ("equivalent to") and .NEQV. ("not equivalent to"). So the above test 
would be properly written as:

IF (LOGVAL1 .EQV. LOGVAL2) ..."

On 6/25/2019 3:14 PM, Fecher, Gerhard wrote:

Does == work ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Sam Trickey [tric...@qtp.ufl.edu<mailto:tric...@qtp.ufl.edu>]
Gesendet: Dienstag, 25. Juni 2019 15:13
An: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>
Betreff: Re: [Wien] gfortran compilation and run problems for 19.1

See below

On 6/25/19 5:47 AM, Peter Blaha wrote:
Hi,

I can confirm the fix for   inputpars.F.   Of course, according to fortran 
standards a logical if should have an .eqv. operator (although I never 
"understood" what that should be good for ...).

Keeps computer scientists occupied introducing needless and annoying 
distinctions.

peace, Sam


--
Samuel B. Trickey
QTP, Depts. of Physics and Chemistry
2324 Physics Building
Box 118435
Univ. of Florida
Gainesville, FL 32611-8435
Vox: 352-392-6978 (direct)
Vox: 352-392-1597 (receptionist)
Fax: 352-392-8722
http://www.qtp.ufl.edu/ofdft
http://users.clas.ufl.edu/trickey


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Re: [Wien] gfortran compilation and run problems for 19.1

[Fecher, Gerhard]

Does == work ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Sam Trickey 
[tric...@qtp.ufl.edu]
Gesendet: Dienstag, 25. Juni 2019 15:13
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] gfortran compilation and run problems for 19.1

See below

On 6/25/19 5:47 AM, Peter Blaha wrote:
Hi,

I can confirm the fix for   inputpars.F.   Of course, according to fortran 
standards a logical if should have an .eqv. operator (although I never 
"understood" what that should be good for ...).

Keeps computer scientists occupied introducing needless and annoying 
distinctions.

peace, Sam


--
Samuel B. Trickey
QTP, Depts. of Physics and Chemistry
2324 Physics Building
Box 118435
Univ. of Florida
Gainesville, FL 32611-8435
Vox: 352-392-6978 (direct)
Vox: 352-392-1597 (receptionist)
Fax: 352-392-8722
http://www.qtp.ufl.edu/ofdft
http://users.clas.ufl.edu/trickey


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Re: [Wien] Magnetic moments converging in a different direction to the one they are defined

[Fecher, Gerhard]

It just means that the ferromagnetic state is not stable,
the solutions for the ferrimagnetic state are identical, besides the signs of 
the magnetic moments (what doesn't matter).

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Penny, 
Charles [charles.penn...@imperial.ac.uk]
Gesendet: Dienstag, 16. April 2019 10:29
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Magnetic moments converging in a different direction to the one 
they are defined

Dear all,


I am running spin-polarised calculations on a range of iron-spinel structures 
(namely, magnetite (Fe3O4), maghemite (gamma-Fe2O3) and greigite (Fe3S4)) with 
the objective of calculating magnetic exchange energies in these minerals. This 
requires calculating total energies of lot of different spin configurations. 
This process has worked well for magnetite and maghemite, but I have 
encountered a problem with greigite.


When I run a calculation on a spin configuration of greigite that isn’t the 
ferrimagnetic ground state (e.g. a ferromagnetic configuration) the calculation 
converges to the ferrimagnetic solution, with the sublattice moments pointing 
in opposing directions.


In the examples below, I have used a low-symmetry unit cell with eight unique 
iron atoms which allows me to calculate the required number of spin 
configurations for estimating J_ij. Atoms 1-4 correspond to A site iron atoms 
in the spinel structure, atoms 5-8 correspond to B site iron atoms and atoms 
9-16 are sulphur atoms. In a ferrimagnetic system the A and B sites have 
opposing moments and sulphur atoms are non-magneitc.


When I define a ferrimagnetic spin configuration, the calculation proceeds as 
expected, with the final moments looking like;


rkmax_8_k_500.scf::MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =   -0.05116

rkmax_8_k_500.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=2.47349

rkmax_8_k_500.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2=2.47348

rkmax_8_k_500.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3=2.47348

rkmax_8_k_500.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4=2.47348

rkmax_8_k_500.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5=   -3.01699

rkmax_8_k_500.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6=   -3.01699

rkmax_8_k_500.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7=   -3.01699

rkmax_8_k_500.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8=   -3.01699

rkmax_8_k_500.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9=   -0.03675

rkmax_8_k_500.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10=   -0.03675

rkmax_8_k_500.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11=   -0.03675

rkmax_8_k_500.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12=   -0.03675

rkmax_8_k_500.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13=   -0.03675

rkmax_8_k_500.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14=   -0.03675

rkmax_8_k_500.scf::MMI015: MAGNETIC MOMENT IN SPHERE  15=   -0.03675

rkmax_8_k_500.scf::MMI016: MAGNETIC MOMENT IN SPHERE  16=   -0.03675

rkmax_8_k_500.scf::MMTOT:  SPIN MAGNETIC MOMENT IN CELL =  -14.88108


Final energy;


rkmax_8_k_500.scf::ENE  : ** TOTAL ENERGY IN Ry =   -43322.30312592


However, when I define a ferromagnetic spin configuration the system converges 
to a ferrimagnetic solution with final moments;


k_500_rkmax_8.scf::MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =0.05118

k_500_rkmax_8.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1=   -2.47348

k_500_rkmax_8.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2=   -2.47347

k_500_rkmax_8.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3=   -2.47346

k_500_rkmax_8.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4=   -2.47346

k_500_rkmax_8.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5=3.01697

k_500_rkmax_8.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6=3.01697

k_500_rkmax_8.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7=3.01697

k_500_rkmax_8.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8=3.01697

k_500_rkmax_8.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9=0.03675

k_500_rkmax_8.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10=0.03675

k_500_rkmax_8.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11=0.03675

k_500_rkmax_8.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12=0.03675

k_500_rkmax_8.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13=0.03675

k_500_rkmax_8.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14=0.03675

k_500_rkmax_8.scf::MMI015: MAGNETIC MOMENT IN SPHERE  15=0.03675

k_500_rkmax_8.scf::MMI016: MAGNETIC MOMENT IN SPHERE  16=

Re: [Wien] Augmented Plane Wave

[Fecher, Gerhard]

https://en.wiktionary.org/wiki/augmented
==>  increased in number, amount or strength.


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Freitag, 22. März 2019 02:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Augmented Plane Wave

Dear Wien users,
I have a question about the name of
"Augmented Plane Wave"
I had the idea that when the wave enters the Muffin Tin sphere the amplitude of 
the wave increased.
Trying to see this I found that when a wave crosses a step function,
https://quantummechanics.ucsd.edu/ph130a/130_notes/node149.html
When the incoming wave
exp(ikx)
reaches an upwards step function there is a reflected wave
R exp(-ikx)
and a transmitted wave
T exp(ik'x)
what this article shows is;
1 + R = T
That is, the amplitudes of the incoming wave and the reflected wave add to the 
amplitude of the transmitted wave
If I take this into a square well then I would understand that the waves inside 
the well have the total amplitude equal to the incoming and transmitted wave. 
That is, when the wave enters the Muffin Tin the amplitude of wave is not 
AUGMENTED. So why is this method called "Augmented Plane Wave"?

Saludos

Pablo

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Re: [Wien] Effect of spin-orbit coupling on half metal

[Fecher, Gerhard]

With spin orbit interaction you can not distinguish the band structure for spin 
up and down
however, you still vcan calculate the density of states for the two spin 
directions
(was discussed several times in the forum)

Your band structure with spin orbit structure might therfore be similar
to a plot where you include the spin up and down band structures at once when 
calculated without spin orbit interaction.
Note: they should be similar but not the same, and some additional splittings 
may appear,
also the band structure with spin orbit interaction will depend on the 
direction of magnetisation that you assume.)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul 
Islam [riyaju...@gmail.com]
Gesendet: Mittwoch, 30. Januar 2019 11:32
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Effect of spin-orbit coupling on half metal

Thank you for your response, Prof. Gerhard. In my SOC calculation for MnFe2O4 
with GGA, the band structure is quite different than the DOS. Here I have 
attached both the figures. I would like to know whether it is possible to get 
this kind of difference in SOC calculations or not?

On Wed, 30 Jan 2019 at 15:26, Riyajul Islam 
mailto:riyaju...@gmail.com>> wrote:
Thank you for your response, Prof. Gerhard. In my SOC calculation for MnFe2O4 
with GGA, the band structure is quite different than the DOS. Here I have 
attached both the figures. I would like to know whether it is possible to get 
this kind of difference in SOC calculations or not?

On Tue, 29 Jan 2019 at 14:55, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
Please read
Ph. Mavropoulos, I. Galanakis, V. Popescu., P. H. Dederichs
The influence of spin–orbit coupling on the band gap of Heusler alloys
J. Phys.: Condens. Matter 16 (2004) S5759

or in more detail the book C. Felser, G.H. Fecher (Eds.); Spintronics; Springer 
Verlag (2013)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Riyajul Islam [riyaju...@gmail.com<mailto:riyaju...@gmail.com>]
Gesendet: Dienstag, 29. Januar 2019 09:31
An: A Mailing list for WIEN2k users
Betreff: [Wien] Effect of spin-orbit coupling on half metal

Dear Wien2k users,
I am working on MnFe2O4 cubic structure on wien version 18.2 with OS centos7. 
In normal GGA calculation, MnFe2O4 shows half-metallic nature. With the 
inclusion of spin-orbit coupling, it shows metallic behaviour. Can anyone 
please explain the effect of spin-orbit coupling on half metals?

Thanking you in advance
--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India

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SEARCH the MAILING-LIST at:  
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--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India



--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India

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Re: [Wien] Metal or semimetal

[Fecher, Gerhard]

Just to be complete; here is the missing definition:
 J. W. ALLEN; Nature 187, pages 403–405 (1960) 
 Gallium Arsenide as a Semi-insulator
but unfortunately there seems to be no Wikipedia page for semiinsulators 
available.

In the calculations I find only TWO situations
1) bands are crossing the Fermi energy
2) no bands are crossing the Fermi energy
3) bands are touching each other just at the Fermi energy (simply before 
someone complains)

Have fun
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von E.A.Moore 
[e.a.mo...@open.ac.uk]
Gesendet: Mittwoch, 30. Januar 2019 12:09
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Metal or semimetal

The Wikipedia article on metalloids says it's the overlaping valence and 
conduction bands that define semimetals in physics.


Following textbooks in chemistry could lead to confusion as many chemists still 
use the term for elements that cannot be classified definitively as metals or 
non-metals based on their chemical and physical properties. I assume you use 
metalloids for these.


Incidentally the IUPAC gold book does not define semimetal, semi-metal or 
metalloid.

Elaine A. Moore

From: Wien  on behalf of Fecher, 
Gerhard 
Sent: 30 January 2019 09:17
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Metal or semimetal

You did not read up to the end (Graphite with a strong directional dependence 
of the conductivity was an example, maybe it was not lucky to place it in front)
a little later you find:
"In some cases you have to check whether there might be an overlapp of the 
valence and and conduction bands at different k-points, resulting in a 
semimetallic or zero-bandgap type behavior."
and that is (for a semi-metal) the situation you find as C in Wikipedia, isn't 
it ?

By the way, the definition of semi-metals changed with time one just need to 
follow the textbooks in chemistry and physics
see also about metalloids (https://en.wikipedia.org/wiki/Metalloid) .
Metalloid - Wikipedia<https://en.wikipedia.org/wiki/Metalloid>
en.wikipedia.org
A metalloid is a type of chemical element which has properties in between, or 
that are a mixture of, those of metals and nonmetals.There is neither a 
standard definition of a metalloid nor complete agreement on the elements 
appropriately classified as such. Despite the lack of specificity, the term 
remains in use in the literature of chemistry.. The six commonly recognised 
metalloids are boron ...




Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Karel 
Vyborny [vybor...@fzu.cz]
Gesendet: Mittwoch, 30. Januar 2019 09:08
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Metal or semimetal

A quick question to add my bit into this conversation: where does the
definition of semimetal as "insulating (semiconducting) in one direction
and conducting in another one" come from? I have never heard of this; it
may the lack of my knowledge but I hold that it's the overlaping valence
and conduction bands that define semimetals (and indeed, bismuth has
always been the prime example for me). The strong anisotropy in
conductivity may be a concomitant feature, however, it is not necessary.

Cheers,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 29 Jan 2019, Fecher, Gerhard wrote:

> Thank you for the Link, but I don't understand your remarks
> Wikipedia tells:
> - Schematic
> C) a semimetal (like tin (Sn) or graphite and the alkaline earth metals).
> and further
> - Classic semimetals
> The classic semimetallic elements are arsenic, antimony, bismuth, ?-tin (gray 
> tin) and graphite, an allotrope of carbon.
>
> on the page https://en.wikipedia.org/wiki/Graphite one finds
> Graphite has a layered, planar structure. The individual layers are called 
> graphene. ...
> Atoms in the plane are bonded covalently, with only three of the four 
> potential bonding sites satisfied. The fourth electro

Re: [Wien] Metal or semimetal

[Fecher, Gerhard]

You did not read up to the end (Graphite with a strong directional dependence 
of the conductivity was an example, maybe it was not lucky to place it in front)
a little later you find:
"In some cases you have to check whether there might be an overlapp of the 
valence and and conduction bands at different k-points, resulting in a 
semimetallic or zero-bandgap type behavior."
and that is (for a semi-metal) the situation you find as C in Wikipedia, isn't 
it ?

By the way, the definition of semi-metals changed with time one just need to 
follow the textbooks in chemistry and physics
see also about metalloids (https://en.wikipedia.org/wiki/Metalloid) .

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Karel 
Vyborny [vybor...@fzu.cz]
Gesendet: Mittwoch, 30. Januar 2019 09:08
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Metal or semimetal

A quick question to add my bit into this conversation: where does the
definition of semimetal as "insulating (semiconducting) in one direction
and conducting in another one" come from? I have never heard of this; it
may the lack of my knowledge but I hold that it's the overlaping valence
and conduction bands that define semimetals (and indeed, bismuth has
always been the prime example for me). The strong anisotropy in
conductivity may be a concomitant feature, however, it is not necessary.

Cheers,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 29 Jan 2019, Fecher, Gerhard wrote:

> Thank you for the Link, but I don't understand your remarks
> Wikipedia tells:
> - Schematic
> C) a semimetal (like tin (Sn) or graphite and the alkaline earth metals).
> and further
> - Classic semimetals
> The classic semimetallic elements are arsenic, antimony, bismuth, ?-tin (gray 
> tin) and graphite, an allotrope of carbon.
>
> on the page https://en.wikipedia.org/wiki/Graphite one finds
> Graphite has a layered, planar structure. The individual layers are called 
> graphene. ...
> Atoms in the plane are bonded covalently, with only three of the four 
> potential bonding sites satisfied. The fourth electron is free to migrate in 
> the plane, making graphite electrically conductive.
> However, it does not conduct in a direction at right angles to the plane.
>
> Maybe check the band structures of Graphite and Bi to find out what is common 
> and what is different.
>
> You did not understand the remark on the integration of the density of 
> states, please read it correctly.
> The initial question was on the Fermi energy beeing slightly below the top of 
> the valence band
> and this might be caused by a bad integration which depends on the number of 
> k-points (indeed among others)
> and is used to find the Fermi energy.
>
> PS.: Please check the definition of the density of states and you see why 
> flat (say better narrow) bands result in a high density of states and steep 
> ones in a low density of states.
> (that a band is horizontal at a certain point of the Brillouin zone does not 
> mean that the complete band is flat, this situation you have always at the 
> bottom of a parabola) .
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
> [delam...@unam.mx]
> Gesendet: Dienstag, 29. Januar 2019 19:43
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Metal or semimetal
>
> I strongly disagree
>
> Wikipedia gives a very different definition
>
> https://en.wikipedia.org/wiki/Semimetal
>
> Bi would be a good example; it has a very low DOS at Ef (with the wikipedia 
> definition of semimetal)
>
> Graphite is conductor in the ab plane and a poor conductor (not insulating) 
> in the c direction
>
> As I said, the bands are flat near the band edge, so it would be a bad 
> conductor (does this 

Re: [Wien] Metal or semimetal

[Fecher, Gerhard]

Thank you for the Link, but I don't understand your remarks
Wikipedia tells:
- Schematic
C) a semimetal (like tin (Sn) or graphite and the alkaline earth metals).
and further
- Classic semimetals
The classic semimetallic elements are arsenic, antimony, bismuth, α-tin (gray 
tin) and graphite, an allotrope of carbon.

on the page https://en.wikipedia.org/wiki/Graphite one finds
Graphite has a layered, planar structure. The individual layers are called 
graphene. ...
Atoms in the plane are bonded covalently, with only three of the four potential 
bonding sites satisfied. The fourth electron is free to migrate in the plane, 
making graphite electrically conductive. 
However, it does not conduct in a direction at right angles to the plane.

Maybe check the band structures of Graphite and Bi to find out what is common 
and what is different.

You did not understand the remark on the integration of the density of states, 
please read it correctly.
The initial question was on the Fermi energy beeing slightly below the top of 
the valence band 
and this might be caused by a bad integration which depends on the number of 
k-points (indeed among others)
and is used to find the Fermi energy.

PS.: Please check the definition of the density of states and you see why flat 
(say better narrow) bands result in a high density of states and steep ones in 
a low density of states.
(that a band is horizontal at a certain point of the Brillouin zone does not 
mean that the complete band is flat, this situation you have always at the 
bottom of a parabola) .

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 29. Januar 2019 19:43
An: A Mailing list for WIEN2k users
Betreff: [Wien] Metal or semimetal

I strongly disagree

Wikipedia gives a very different definition

https://en.wikipedia.org/wiki/Semimetal

Bi would be a good example; it has a very low DOS at Ef (with the wikipedia 
definition of semimetal)

Graphite is conductor in the ab plane and a poor conductor (not insulating) in 
the c direction

As I said, the bands are flat near the band edge, so it would be a bad 
conductor (does this fall into the definition of semimetal???)
Flat bands give high DOS? Not always, for example NaCl at the bottom of the 
conduction band, the band is flat and DOS is very low
And I do not think I need a high density of k points

On the other hand the f orbitals have flat bands and DO HAVE high DOS


De: Wien  en nombre de Fecher, Gerhard 

Enviado: martes, 29 de enero de 2019 03:49 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Metal or semimetal

I strongly disagree,
a semi-metal (not to be confused with a half-metall) is a material that is 
insulating (semiconducting) in one direction and conducting in another one, a 
typical example is graphite.
(this has nothing to do whether the bands are flat or not;
and just to mention, the density of states is HIGH when the bands are FLAT.)

The question is: What is slightly below ?

If you have one (or more) partially filled band(s) that is(are) crossing the 
Fermi energy, then you have a metal.
(You find the occupation of the bands e.g.: in case.scf2)

If you have not enough k-points (or some other bad conditions), then the 
integration of the density of states might be bad
and the Fermi energy may fall into the valence or conduction band (probably few 
meV or less) even though the material is an insulator,
this can be healed in most cases by increasing the number of k-points.

In some cases you have to check whether there might be an overlapp of the 
valence and and conduction bands at different k-points, resulting in a 
semimetallic or zero-bandgap type behavior.
For example you may have a large gap at Gamma with EF at the top of the valence 
band and a large gap at another k-point, say X, with EF at the bottom of the 
conduction band.

PS.: To complete; in a half-metal one spin channel (e.g. minority) is 
insulating (semiconducting) and the other spin channel is metallic (e.g.: 
majority)



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
__

Re: [Wien] Metal or semimetal

[Fecher, Gerhard]

I strongly disagree,
a semi-metal (not to be confused with a half-metall) is a material that is 
insulating (semiconducting) in one direction and conducting in another one, a 
typical example is graphite.
(this has nothing to do whether the bands are flat or not;
and just to mention, the density of states is HIGH when the bands are FLAT.)

The question is: What is slightly below ?

If you have one (or more) partially filled band(s) that is(are) crossing the 
Fermi energy, then you have a metal.
(You find the occupation of the bands e.g.: in case.scf2)

If you have not enough k-points (or some other bad conditions), then the 
integration of the density of states might be bad
and the Fermi energy may fall into the valence or conduction band (probably few 
meV or less) even though the material is an insulator,
this can be healed in most cases by increasing the number of k-points.

In some cases you have to check whether there might be an overlapp of the 
valence and and conduction bands at different k-points, resulting in a 
semimetallic or zero-bandgap type behavior.
For example you may have a large gap at Gamma with EF at the top of the valence 
band and a large gap at another k-point, say X, with EF at the bottom of the 
conduction band.

PS.: To complete; in a half-metal one spin channel (e.g. minority) is 
insulating (semiconducting) and the other spin channel is metallic (e.g.: 
majority)



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Freitag, 25. Januar 2019 01:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Metal or semimetal

If Ef is near the edge of a band, close to the bandgap then it would be a bad 
conductor, since the bands would be quite flat (and the velocity of the 
electrons is proportional to the slope of the band) and the DOS would be low, 
so I would call it a semimetal




Dear wien2k users:

I have a question that does not have any relation with wien2k but I would be 
grateful if you can answer me or send me a document:

When the fermi level passes slightly below the top of the valance band with the 
presence of a wide gap, this indicates a metal or semimetalic behavior.?

Thank you in advance
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Re: [Wien] Effect of spin-orbit coupling on half metal

[Fecher, Gerhard]

Please read
Ph. Mavropoulos, I. Galanakis, V. Popescu., P. H. Dederichs
The influence of spin–orbit coupling on the band gap of Heusler alloys
J. Phys.: Condens. Matter 16 (2004) S5759

or in more detail the book C. Felser, G.H. Fecher (Eds.); Spintronics; Springer 
Verlag (2013)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul 
Islam [riyaju...@gmail.com]
Gesendet: Dienstag, 29. Januar 2019 09:31
An: A Mailing list for WIEN2k users
Betreff: [Wien] Effect of spin-orbit coupling on half metal

Dear Wien2k users,
I am working on MnFe2O4 cubic structure on wien version 18.2 with OS centos7. 
In normal GGA calculation, MnFe2O4 shows half-metallic nature. With the 
inclusion of spin-orbit coupling, it shows metallic behaviour. Can anyone 
please explain the effect of spin-orbit coupling on half metals?

Thanking you in advance
--
Riyajul Islam
Research Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India

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Re: [Wien] proper k-points for Nd

[Fecher, Gerhard]

Dear Viktor,
what magnetic order are you assuming at the start ?

I remember that afm with Nd1 (0,0,0) up and Nd2 (1/3,2/3,1/4) dn was converging 
but there was always a small difference in the magnetic moments even with FSM

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Donnerstag, 17. Januar 2019 22:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] proper k-points for Nd

Dear Viktor,

Let me add something about large RMTs. I have noticed in the past that, in 
general,  the gradient at the RMT calculated from both sides (x RMTCheck) is 
very similar, e.g.

Atom   1 O| RMT Charge   0.489 Grad   0.690 | Step Charge  0.00136, 0.0 
Gradient   0.2655, -0.2655 O

The last two numbers should sum to almost zero. However, with very large RMTs 
they can deviate from this, particularly when the gradient is small. I think 
this leads to anomalies at the RMT. (Peter would say that the linearization is 
breaking down with an inadequate basis set, or something similar.) Reducing the 
RMTs generally avoids this.

While it is true that larger RMTs are "better" in terms of speed for a single 
iteration, slightly smaller RMTs which may take longer for a single iteration 
but are more stable so require fewer iterations can be nett faster. Speed is 
not the same as stability and convergence, and often they oppose each other. 
(Think about the tradeoff with condenser aperture size: smaller is more 
coherent but more drift...)

N.B., are you really sure that the Nd distances are that large?

On Thu, Jan 17, 2019 at 3:31 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
RMTs:  Make sure that you choose RMTs, which can be used in all
elemental solids, but the same should also be used in your compound.

Yes, you can use very large RMTs if you follow the recommendations
during init_lapw:
Use HDLOs for f and (as L.Marks mentioned) probably d.
Use lvns=6 (or 8) in case.in1

For a difficult system (and Nd with partially occupied 5f electrons is
definitely a difficult systems), scf convergence can be more difficult.
Thus, as mentioned before, use both -ec and -cc (at least 0.001;
eventually a better cc is difficult to reach. Often you may need MORE
than the default max of 40 scf cycles. So when runsp_lapw stops, make
sure it does not stop beucause of the 40 it limits.
Clearly, your energies with :dis=0.2 are wrong.

For the compound but also the elements, make sure to use "consistent
RKMAX" values.
If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
RKMAX=8, than   Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3,
Nd with 8*2.7/2.3

Am 17.01.2019 um 21:19 schrieb Victor Zenou:
> Dear Lauri
> Thanks for your answer
> I used only energy convergence criteria (10^-4). Still the charge
> convergence was between 0.006 and 0.2 e.
> The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
> to 5.4 which is much lower than 6.856. Usually large RMT is preferred
> to make the calculations as fast as possible. I plan to check a phases
> in Al-Ti-Nd and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
> Victor
>
>
>
> ‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת ‪Laurence Marks‬‏
> <‪l-ma...@northwestern.edu 
> >‬‏>:‬
>
> With such large RMT you certainly need HDLO for Nd, perhaps both d &
> f. I would not want to use such large RMTs.
>
> Have you checked that the charge convergence is good?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu 
>
> On Thu, Jan 17, 2019, 03:04 Victor Zenou 
> mailto:za...@post.bgu.ac.il>
> > wrote:
>
> Hi
> Here is updated question:
>
> Dear Wien2k users
>
> I'm using wien2k version 17.1 installed on Ubunto 18.04.
>
> I need to calculate the enthalpy of formation of few
> intermetallic phases that include Nd. For that element I used
> RMT=2.7 a.u. and RMT*Kmax=8.5 for spin-polarization calculations
> via GGA-PBE. I didn't try spin-orbit coupling. Yet.
>
> The first stage is to choose proper k-points, which will give
> accurate results (I used 1x10^-4 Ryd for energy convergence) on
> one hand, 

Re: [Wien] Qestion about DOS results

[Fecher, Gerhard]

please read
Y. Yun et al; Phys Rev B 83 , 075109 (2011)
the authors found a ferromagnetic state for alpha U3O8 with moment at only one 
of the U atoms,
however, they also remarked that experiments resultes always in a paramagnetic 
state.

However this was for a particular structure of U3O8, and there is not only one 
but several, you don't ever tell which one you use ?
In Yun's paper the b lattice parameter (7.2 AA) is overestimated by 10% 
compared to the experiment (6.7 AA),

My experience tells: if one uses LDA+U, one can make everything ferromagnetic, 
even Alkali metals
therefore you should take the comment of Laurence Marks very serious ("Also, I 
suggest some care with +U for f's. At least for the 4f +U over-localizes them.")

PS.: you might need to create a suitable cell to check for antiferromagnetic 
order, as you have actually only 3 U atoms in the cell
otherwise you may end up with some ferrimagnet (again i instead of o)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shaymlal 
dayananda [kcsdayana...@yahoo.com]
Gesendet: Dienstag, 11. Dezember 2018 23:06
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] Qestion about DOS results

Dear all


Sorry, my reply to the original mail chain is waiting for the moderator 
approval! So I am sending this as a new email.


I have actually considered hubard-U (4.5 eV is included) and spin orbital 
coupling also added. My structure is U3O8,

case.indmc
 -12. Emin cutoff energy
  2   number of atoms for which density matrix is calculated
  1  1  3 index of 1st atom, number of L, L1
  2  1  3 index of 1st atom, number of L, L1
  0  0krad, kls


case.inorb
  1  2  0 nmod, natorb, ipr
 PRATT  1.0BROYD/PRATT, mixing
  1 1 3  iatom nlorb, lorb
  2 1 3  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.3307 0.00U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.3307 0.00U J



I am having a followup question for your comments.
1. Can I conclude FM for my system?
  because: atom-1(uranium1) is non-magnetic, atom-2 uranium (multiplicity is 2 
for this atom) has a magnetic moment  of 0.71935. These two  uranium has 
parallel magnetism.

2. This system is U3O8, (not U2O5). It has only 11 atoms in the unit cell as 1 
(U), 2(U), 2(U), 3(O), 4(O), 4(O), 5 (O), 6(O), 6(O), 7(O), 7(O).
With this, is this possible to accept the obtained DOS?
(And do we necessarily should get different DOS for FM/AFM cases for their spin 
UP/DN cases?

Thank you

Shayam
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[Wien] [SPAM?] AW: Qestion about DOS results

[Fecher, Gerhard]

I wonder that the only report on a complete (!) structure determination from 
experiments has much more atoms

Kovba L.M., Komarevtseva N.I., Kuzmicheva E.U. 
Sov. Radiochem. (1979) 21, 650-653
(I don't have the original paper, maybe Lyudmila can help)

Space group   Pnma (62) 
Cell parameters   a = 0.6849(3), b = 0.8274(6), c = 3.1706(16) nm, alpha = 90, 
beta = 90, gamma = 90°
Atom coordinates   Site Elements Wyck. Sym. x y z 
U1 U 8d 1 0.223 -0.004 0.0281  
U2 U 8d 1 0.276 -0.020 0.1548  
U3 U 8d 1 0.268 -0.002 0.2875  
U4 U 8d 1 0.234 0.004 0.4040  
O1 O 4c .m. 0.242 1/4 0.0289  
O2 O 4c .m. 0.296 1/4 0.1529  
O3 O 4c .m. 0.231 1/4 0.2871  
O4 O 4c .m. 0.234 1/4 0.3954  
O5 O 4c .m. 0.255 3/4 0.0331  
O6 O 4c .m. 0.298 3/4 0.1500  
O7 O 4c .m. 0.222 3/4 0.2895  
O8 O 4c .m. 0.225 3/4 0.3919  
O9 O 8d 1 0.295 0.006 0.0949  
O10 O 8d 1 0.048 0.002 0.2471  
O11 O 8d 1 0.475 0.008 0.3423  
O12 O 8d 1 0.565 0.996 0.5330  
O13 O 8d 1 0.059 0.005 0.3299  
O14 O 8d 1 0.051 0.007 0.4580 
 
from other calculations, it seems that LDA+U results in equal magnetic moments 
at the U atoms of 1.14 mu_B each,
they report only moments of U1 and U2 but the structure shown in Fig 5 of this 
work clearly has clearly 4 U atoms ?
N. A. Brincat et al, DaltonTrans. 44 (2015) 2613
(In Inorg. Chem. the authors report also other calculations assuming other 
structures for U2O5)



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Dienstag, 11. Dezember 2018 19:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Qestion about DOS results

Sorry, but I will disagree:  set the O to non magnetic. It will save a lot of 
time.

Also, I suggest some care with +U for f's. At least for the 4f +U 
over-localizes them.

On Tue, Dec 11, 2018, 12:25 delamora mailto:delam...@unam.mx> 
wrote:

U2O5 seems to be a difficult system;

What I see is a Pnma system with 16 formula units, also, U is a 5f so it is not 
so localized as 4f and the magnetic moment (mm) is not so strong.

Another point is; Do the U mm have a parallel or antiparallel interaction?
I found an article that calculated the electronic structure;
DOI: 10.1021/acs.inorgchem.7b00014
Inorg. Chem. 2017, 56, 4468−4473
where they find a small difference between ferro and antiferro arrangements, 
and they do not report the U mm

You do not need to put 'O' as non magnetic, you can put all atoms as 'up' and 
the calculation will reduce their mm


Pablo



Dear Prof. Peter, Gerhard and Lyudmila

I little bit confused with the comments about my calculation. I actually have a 
semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin as UP-for 
both U atoms and non-for O atoms. Here I am giving the case.inst file for your 
consideration.


U
Rn 3
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
U
Rn 3
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N

 END of input (instgen_lapw)


Please show me if this is wrong

Thank you

Shayam


On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" 
mailto:fec...@uni-mainz.de>> wrote:


Dear  Lyudmila,
that's a strange remark,
it means, if I change the structure and the type of atoms the result becomes 
different,
but it means nothing if I don't know the structure and the elements

I also wonder what " ferromagnetic and nonmagnetic elements" should be
and why you have a ferromagnetic order in cases where the magnetic moments have 
opposite signs (atoms 1/2 and 7/8 in your example).
seems there is some confusion with physical concepts this is a ferrimagnet (i 
not o).

The behaviour of the magnetic moments of alloys is very often in accordance 
with the so called Slater Pauling rule
that is, the total moment depends on the number of valence electrons and the 
individual moments are adjusted to  result in the correct total moment.
For localized moment systems it is caused by a trapping of the Fermi energy in 
a minimum of the density of states for minority  (or majority) electrons.
Maybe this explains your observ

Re: [Wien] Qestion about DOS results

[Fecher, Gerhard]

Dear  Lyudmila,
that's a strange remark,
it means, if I change the structure and the type of atoms the result becomes 
different,
but it means nothing if I don't know the structure and the elements

I also wonder what " ferromagnetic and nonmagnetic elements" should be 
and why you have a ferromagnetic order in cases where the magnetic moments have 
opposite signs (atoms 1/2 and 7/8 in your example).
seems there is some confusion with physical concepts this is a ferrimagnet (i 
not o).

The behaviour of the magnetic moments of alloys is very often in accordance 
with the so called Slater Pauling rule
that is, the total moment depends on the number of valence electrons and the 
individual moments are adjusted to  result in the correct total moment.
For localized moment systems it is caused by a trapping of the Fermi energy in 
a minimum of the density of states for minority  (or majority) electrons.
Maybe this explains your observation. It's not a miracle, it's physics.


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lyudmila 
Dobysheva [lyuk...@mail.ru]
Gesendet: Dienstag, 11. Dezember 2018 08:33
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Qestion about DOS results

 > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
:MMI001: in 1=-0.00322
:MMI002: in 2= 0.71935
:MMI003: in 3=-0.00020 NM
...
10.12.2018 10:43, Peter Blaha wrote:
> I don't know the details, but for me it seems very unlikely, that the
> calculations are ok with these moments .

Details are important.
Once I had a study with an idea of the magnetic moment dependence on the
environment. You can see result for a system with a ferromagnetic and a
nonmagnetic elements. Number 3 and 4 are NM, rest are FM:
:MMI001: in 1= 2.69759
:MMI002: in 2= 2.60331
:MMI003: in 3=-0.02591 NM
:MMI004: in 4=-0.01019 NM
:MMI005: in 5= 1.12279
:MMI006: in 6= 0.34180
:MMI007: in 7=-0.05635 <---!
:MMI008: in 8=-0.07717 <---!
The same structure and lattice parameter and another NM element:
:MMI001: in 1= 2.21855
:MMI002: in 2= 2.07591
:MMI003: in 3=-0.00358 NM
:MMI004: in 4= 0.00406 NM
:MMI005: in 5= 0.66093
:MMI006: in 6=-0.08633 <---!
:MMI007: in 7=-0.44927
:MMI008: in 8=-0.74394

Best regards
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] Upgrade to Wien2k18.2

[Fecher, Gerhard]

you mention
"I didn't find any compile.msg file from any of SRC_* folder.."
seems you did not compile the programs.
did you run all steps for the installation on 
"http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/; correctly

Did you run the siteconfig_lapw as described in the manual ? Do you have a 
Fortran compiler installed ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Subhasis 
Panda [onnyorup@gmail.com]
Gesendet: Mittwoch, 28. November 2018 07:34
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Upgrade to Wien2k18.2

Dear Prof. Gavin

The w2web process is running fine..

anupriya@anupriya-ThinkCentre-M93p:~$ ps -ef | grep w2web
anupriya 10398  1704  0 18:35 ?00:00:00 /usr/bin/perl 
/home/anupriya/wien2k_18.2/SRC_w2web/bin/w2web
anupriya 10590 10316  0 18:53 pts/200:00:00 grep --color=auto w2web

I am using firefox as web browser in a PC having ubuntu 16.04 operating system. 
Work offline is unchecked.

w2web is not at all loading and hence no error message it is 
showing(http://localhost:7890)


Yes I am able to ping the localhost with ip address 127.0.0.1


On Sat, Nov 17, 2018 at 9:42 PM Gavin Abo 
mailto:gs...@crimson.ua.edu>> wrote:

Your .bashrc seems okay.  It looks like w2web started just fine.

You may want to check that the w2web process is running as it should be, for 
example:

username@computername:~$ ps -ef | grep w2web
username 2557  1701  0 07:45 ?00:00:00 /usr/bin/perl 
/home/username/WIEN2k/SRC_w2web/bin/w2web
username 2592  2531  0 07:46 pts/000:00:00 grep --color=auto w2web

What web browser are you using (and on which system)?  If using firefox, is 
Work Offline unchecked [ 
https://www.howtogeek.com/263854/how-to-enable-offline-browsing-in-firefox/ ].  
If Work Offline is checked, it might not work.

What is the exact error message the browser gives you with 
http://localhost:7890?

What Linux operating system are you using (Ubuntu, Fedora, ...) and version?

Are you able to ping localhost [ 
https://ubuntuforums.org/showthread.php?t=2217432 ]?  Some operating system 
might use something different from localhost like localhost.localdomain [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10768.html ] or 
an ip address might have to be used (e.g., 127.0.0.1) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02143.html ]

If you look online, you should be able to find information on disabling the 
operating system firewall [ 
https://linuxconfig.org/how-to-enable-disable-firewall-on-ubuntu-18-04-bionic-beaver-linux
 ], which you could try.

On 11/16/2018 8:40 AM, Subhasis Panda wrote:

Dear Prof. Gavin,
I'm using Wien2k for the first time & not familiar with much of that. So, I 
really don't have idea what information do I need to share with. Anyway, thanks 
a lot for your support. This is the current status.


 I have set w2web with userid and password.

anupriya@anupriya-ThinkCentre-M93p:~/.w2web/anupriya-ThinkCentre-M93p/conf$
 w2web

###
# w2web starter   #
# Copyright (C) 2001 luitz.at 
#
###
w2web installer on host anupriya-ThinkCentre-M93p


###
# w2web installer #
# Copyright (C) 2001 luitz.at 
#
###

Checking for Installation in /home/anupriya/.w2web/anupriya-ThinkCentre-M93p


w2web server started, now point your web browser to
http://localhost:7890


But when I was browsing to the above mentioned address, it was not loading...It 
may be due to firewall causing problem..how to find which one is creating 
problem to load the browser?


I didn't find any compile.msg file from any of SRC_* folder..



After giving the command "cat ~/.bashrc", am finding the following file.



# ~/.bashrc: executed by bash(1) for non-login shells.
# see /usr/share/doc/bash/examples/startup-files (in the package bash-doc)
# for examples

# If not running interactively, don't do anything
case $- in
*i*) ;;
  *) return;;
esac

# 

Re: [Wien] Thermoelectric properties

[Fecher, Gerhard]

Have a look at the program boltztrap

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von abderrazek 
khireddine [aalar...@gmail.com]
Gesendet: Samstag, 3. November 2018 10:11
An: A Mailing list for WIEN2k users
Betreff: [Wien] Thermoelectric properties

Hi
how calculated the properties thermoelectric by wien2k?

بتاريخ 30‏/10‏/2018 10:04، كتب "Peter Blaha" 
mailto:pbl...@theochem.tuwien.ac.at>>:
The symmetry operations listed in case.outputkgen have no meaning. They are a 
leftover from an ancient version.

Use the ones in case.struct (or case.outputs or case.outputsgroup)


On 10/30/18 6:11 AM, 姜若诗 wrote:
Thank you for your answer.I still have a question.why the rotation symmetry 
matrix of case.struct and of case.outputkgen is different?Is the rotation 
symmetry matrix of the case.outputkgen is in k-space?

*发件人: *Gavin Abo >
*发送时间: *2018年10月30日10:46
*收件人: *wien@zeus.theochem.tuwien.ac.at 
>
*主题: *Re: [Wien] something about the soc


Type A should mean preserve symmetry, while Type B should be time inversion of 
the symmetry:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html

On 10/29/2018 7:57 PM, 姜若诗wrote:

Could anyone tell me what the meaning of the type A and type B in the 
case.struct after spin-orbital coupling?Thank you very much!


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] problems with convergence of SCF for AFM HoPtBi

[Fecher, Gerhard]

seems to be a more general problem with the rare earth and is related to the 4f 
electrons,
I recently tested some pure RE elements (and compounds) and found that similar 
problems occur in most cases
sometimes the cycles went smooth, and at a certain point rather everything 
(from ENE to MMI) started to oscillate in consecutive cycles. 
In some cases it became worth when using larger number of k-points.

Convergence was reached when using TEMP 0.002 and a lower mixing (0.05 or lower)
and it took long (> 400 cycles) to reach convergence in many cases (ec 0.1 
cc 0.001).
(but there is still no guarentee, depending on the magnetic state).

As probably all RE (even Lu) need LDA+U or something to heal the 4f problem, it 
might be helpful in some cases to use +U (about a half Ry) from beginning.

Maybe someone has more experience with the 4f and can share it here.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Donnerstag, 1. November 2018 00:13
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] problems with convergence of SCF for AFM HoPtBi

I strongly suggest that you also look at the magnetic moments and what is going 
on at the Fermi energy and with the 4f. Both :DIS &:ENE are relatively crude 
tests and often don't tell the whole story.

HDLO can also be important for large RMTs similar to what you have.

Last, but not least, did you use runafm?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Oct 31, 2018, 4:10 PM 
t...@theochem.tuwien.ac.at 
mailto:t...@theochem.tuwien.ac.at>> wrote:
Hi,

Can you show us how :DIS and :ENE are changing (grep them in case.scf).

FT

On Wednesday 2018-10-31 21:35, Kefeng wang wrote:

>Date: Wed, 31 Oct 2018 21:35:38
>From: Kefeng wang mailto:wangk...@gmail.com>>
>Reply-To: A Mailing list for WIEN2k users 
>mailto:wien@zeus.theochem.tuwien.ac.at>>
>To: wien@zeus.theochem.tuwien.ac.at
>Subject: [Wien] problems with convergence of SCF for AFM HoPtBi
>
>Dear all,
>I am using wien17.1 to perform the DFT calculations for  HoPtBi. For the 
>Non-magnetic case, the convergence for the SCF calculation has been achieved 
>using 8000
>k points while for the AFM case, it is not convergent at all using 4096 k 
>points after 100 iterations. The charge and energy keep fluctuating. However, 
>for
>GdPtBi with the same lattice structure and AFM order, the corresponding 
>calculations are convergent.  I felt very confused. Thanks a lot for your help!
>
>
>The struct file for HoPtBi is shown below:
>
>R   LATTICE,NONEQUIV.ATOMS:  6 160 R3m
>MODE OF CALC=RELA unit=bohr
>  8.860595  8.860595 43.407874 90.00 90.00120.00
>ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
>  MULT= 1  ISPLIT= 4
>Pt1NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
>LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>ATOM  -2: X=0.3750 Y=0.3750 Z=0.3750
>  MULT= 1  ISPLIT= 4
>Pt2NPT=  781  R0=.05000 RMT= 2.5 Z:  78.
>LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>ATOM  -3: X=0. Y=0. Z=0.
>  MULT= 1  ISPLIT= 4
>Ho1NPT=  781  R0=.1 RMT= 2.5 Z:  67.
>LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>ATOM  -4: X=0.5000 Y=0.5000 Z=0.5000
>  MULT= 1  ISPLIT= 4
>Ho2NPT=  781  R0=.1 RMT= 2.5 Z:  67.
>LOCAL ROT MATRIX:1.000 0.000 0. 0.000 
>0.000 1.000
>ATOM  -5: X=0.7500 Y=0.7500 Z=0.7500
>  MULT= 1  ISPLIT= 4
>Bi1NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
>LOCAL ROT MATRIX:1.000 0.000 0.000
> 0.000 1.000 0.000
> 0.000 0.000 1.000
>ATOM  -6: X=0.2500 Y=0.2500 Z=0.2500
>  MULT= 1  ISPLIT= 4
>Bi2NPT=  781  R0=.05000 RMT= 2.5 Z:  83.
>LOCAL ROT 

Re: [Wien] Changing magnetization direction

[Fecher, Gerhard]

Have a look into the optimization script,

you just change the case.inso files instead of the case.struct files

indeed, you have to create them by hand and you have to include some so 
specific things that may look like
  x symmetso # -c 
  cp case.struct_socase.struct
  cp case.clmsum_so case.clmsum
etc .

and you may use save either with the case (name) of the inso files, some other 
extension,  and/or into new directory
using the appropriate switches for save_lapw

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Lukasz 
Plucinski [pl...@physics.ucdavis.edu]
Gesendet: Freitag, 22. Juni 2018 11:25
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Changing magnetization direction

Dear All,

I made one slab calculation with SOC. I would like to make subsequents
calculations but with few different magnetization directions (as defined
in case.inso). I would like to have a separate directory for each
magnetization direction.

Could you let me know how to proceed to save time? Can I save_lapw, copy
all these files to a new directory, restore_lapw in the new directory,
do initso_lapw in the new directory, and start the SCF? Are there some
other necessary steps?

Best,
Lukasz
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Re: [Wien] ELF calculation

[Fecher, Gerhard]

The other part of the question was about the XC switch, just a note from the 
manual:

since version 16.1 "VX_ELF" is supposed to write ELF =  into case.r2v for 
plotting (post-PBE only)

and Version 13.1 is nowadays a little outdated, in case it was not just a typo.

Sorry, I just forgot to mention that in my previous reply.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, 
Gerhard [fec...@uni-mainz.de]
Gesendet: Mittwoch, 6. Juni 2018 19:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ELF calculation

Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2 
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus never searched for it up to todays discussion)
Seems this was a part of the question.


BTW.: I have to reduce very often the RMTs (from the ones suggested during 
initialisation) to have reliable results from Critic2
that's also due to the discontinuity of rho at the RMT (its small but one can 
plot it), usually one notices such problems from a non vanishing Morse sum.
Just if someone asks.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor Luaña 
Cabal [vic...@fluor.quimica.uniovi.es]
Gesendet: Mittwoch, 6. Juni 2018 15:15
An: A Mailing list for WIEN2k users
Cc: Victor Luaña
Betreff: Re: [Wien] ELF calculation

* t...@theochem.tuwien.ac.at  [2018-06-06 14:11:22 
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the atomic spheres
> boundaries.

Prof Tran is absolutelly right,

What happens at the boundaries of the atomic spheres has always been
a big issue for QTAIM studies with the wien code. The critic program
has needed including techniques to deal with the problem as better as
possible. Finnally, a technique by Yu and Trinkle was a big improvement
in critic2.  The details are in the critic1 and critic2 documentation,
plenty of examples and references.

On a topic related to chemical bonding remember we will
have a meeting in Oviedo <http://www.escb2oviedo.com/en/>
and sending abstracts to Sagamore-2018 ends this friday:
<http://www.sagamore2018.ca/abstract-submission/>.

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right."
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:! a comitee equals the CI of its
! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
++ of members
 GroupPage: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
 git-hub:   <https://github.com/aoterodelaroza>
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] ELF calculation

[Fecher, Gerhard]

Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2 
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus never searched for it up to todays discussion)
Seems this was a part of the question.


BTW.: I have to reduce very often the RMTs (from the ones suggested during 
initialisation) to have reliable results from Critic2
that's also due to the discontinuity of rho at the RMT (its small but one can 
plot it), usually one notices such problems from a non vanishing Morse sum.
Just if someone asks.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor Luaña 
Cabal [vic...@fluor.quimica.uniovi.es]
Gesendet: Mittwoch, 6. Juni 2018 15:15
An: A Mailing list for WIEN2k users
Cc: Victor Luaña
Betreff: Re: [Wien] ELF calculation

* t...@theochem.tuwien.ac.at  [2018-06-06 14:11:22 
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the atomic spheres
> boundaries.

Prof Tran is absolutelly right,

What happens at the boundaries of the atomic spheres has always been
a big issue for QTAIM studies with the wien code. The critic program
has needed including techniques to deal with the problem as better as
possible. Finnally, a technique by Yu and Trinkle was a big improvement
in critic2.  The details are in the critic1 and critic2 documentation,
plenty of examples and references.

On a topic related to chemical bonding remember we will
have a meeting in Oviedo 
and sending abstracts to Sagamore-2018 ends this friday:
.

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right."
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:! a comitee equals the CI of its
! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
++ of members
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] spagh2rho Output Files

[Fecher, Gerhard]

Maybe a look into the code helps

  if(invert.eq.0) then
  write(iunit,*)  nx,ny,x0,y0
  write(iunit,11) ((a2(i,j),j=1,ny),i=1,nx)
  else
  write(iunit,*)  2*nx-1,2*ny-1,x0,y0
  write(iunit,11)((a2(abs(i)+1,abs(j)+1),j=-ny+1,ny-1),i=-nx+1,nx-1)
  endif
 11   format(5e16.8)

where iunit is the xx in fort.xx

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Mittwoch, 23. Mai 2018 03:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] spagh2rho Output Files

The fort.xx format should be described in the post at:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018026.html

There is fort2dx [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08441.html ] if 
you need to convert it to dx format.  The fort2dx should be in wien2dfsdx on 
the WIEN2k unsupported page [ 
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ ].

On 5/22/2018 8:01 AM, Matthew D Redell wrote:
Hello,

I was wondering if someone could give me insight into the form of the fort.xx 
output files from spagh2rho? For example, I can see that for a simple cubic 
case with 6x6x1 kmesh, the NXinter and NYinter would both be 11, and the 
program outputs 121 values in the fort.xx file. How are those values ordered?

Many thanks,

Matt


Matthew D Redell
Graduate Student
Department of Physics, Applied Physics, and Astronomy
Binghamton University-State University of New York
E-mail: mrede...@binghamton.edu
Office: SN-2011D

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Re: [Wien] (no subject)

[Fecher, Gerhard]

Dear Sudipta,
then you will need to do calculations with spin orbit interaction
take care that the quantiisation axis in case.inso is the same as the 
magnetisation direction in case.inorb

if you like to have different angles then you may start to rotate the direction 
of the quantisation axis and field (I do not know whether it accepds real 
numbers)

Most probably you need the band dispersions in the full Brillouin zone (and not 
just in the irreducible wedge), but this may depend on the program for which 
you need the Wien2k data.

note that the symmetry is not changed when you purely use a B field in 
case.inorb

Usually both, the current and the magnetisation will change the symmetry, 
unfortunately not in the same way, as the current is a Cartesian vector and the 
magnetisation a pseudovector.

Please remember also that the magnetisation of a spin polarized calculation 
results already in the fully magnetized state, that corresponds to an 
experiment where the sample is fully saturated.
This state is not much influenced when you apply "technical" filelds (say up to 
10T) but to see some effect you may need fields above 100 T (that are most 
probably not even reached in any high field laboratory)

In the experiment, however, your magnetisation changes with the field until it 
is saturated becaus of movement and rotation of magnetic domains (for example), 
however, in the calculation you do not have something like magnetic domains 
that you influence by the B field.
Therefore, I guess that the use of a B-field in orb is may be not what you 
intend to do.

With spin orbit interaction the B field should have some effect similar to a 
Zeeman splitting.

Finally, you should read the book 'Electrons and Phonons'  of Ziman.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sudipta 
[sudiptakole...@gmail.com]
Gesendet: Mittwoch, 23. Mai 2018 07:58
An: Karel Vyborny
Cc: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] (no subject)

Magnetic field is applied to induce orbital effects here.

On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny 
> wrote:
All right, I see. And what do you need the magnetic field for? Is it really to 
induce "orbital effects" or you just need to manipulate magnetic moments (if 
your system is magnetic)?

Cheers,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Wed, 23 May 2018, sudipta wrote:

Hi all,
I am not calculating MR directly from WIEN2K, what I want to do is to get
a band structure at particular direction of magnetic field (say 3T at
different angle 20, 40, 60, 80 and so on...) with current.
I shall use that band structure in DMFT to get resistance. So I asked how to
apply magnetic field and electric field in WIEN2K
at different direction at a time. With inorb input we can apply magnetic
field at certain direction but how to apply electric field at the same time.

I am not using boltztrap.


--
Sudipta koley
Department of Physics
IIT KHARAGPUR





--
Sudipta koley
Department of Physics
IIT KHARAGPUR
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Re: [Wien] ferrimagnetic

[Fecher, Gerhard]

Increase the number of k points and see what happens



Btw, an ferrimagnet may also exist if the atoms are of the same kind, it is a 
matter of symmetry,
In antiferromagnets the sites are equivalent, in (compensated) ferrimagnets 
they are not.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Montag, 21. Mai 2018 16:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ferrimagnetic

I would think that it is antiferro. For ferri one has different atoms for 'up' 
and 'dn', such as Sr2FeMoO6 with Fe 'up' and Mo 'dn' or Fe3O4 where O 'up' has 
a different crystal position from O 'dn'.

0.05 is small and with higher quality you would get a smaller value


Pablo

Dear Wien2k Users;

I made an antiferromagnetic calculation by a creation of a supercell and with 
opssed orientation of spin directions using runsp but I found that the total 
moment is not zero but its value is of (0.05),  can i consider the material as 
ferrimagnetic or it is antiferromagnetic
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Re: [Wien] Problem in volume optimization

[Fecher, Gerhard]

NN error ==> RMT to big
See recent post few days ago

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Arvind Kumar 
[arvindku...@arsd.du.ac.in]
Gesendet: Samstag, 19. Mai 2018 11:48
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in volume optimization

Dear Prof. Blaha and Wien2k users,

 I am trying to volume optimization of NiO and other 
related compounds but it shows error during run scf


ERROR status in NiO_vol___-8.00
>   stop error

NN - Error
 LAPW0 END
hup: Command not found.
clmextrapol_lapw has generated a new NiO.clmdn
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.08 99.5% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new NiO.clmup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.06 100.0% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new NiO.clmsum
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.07 99.5% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.79 99.4% 0+0k 0+352io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.78 100.0% 0+0k 0+352io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.79 100.0% 0+0k 0+360io 0pf+0w
DSTART ENDS
running dstart in single mode



I am running these calculation by Wien2k 17.1 version compiled in HP laptop 
having 8GB RAM and 1 TB harddisk with mkl library with ifort+ cc compiler.


NiO struct file as below:
NiO
F   LATTICE,NONEQUIV.ATOMS:  2 225_Fm-3m
MODE OF CALC=RELA unit=ang
  7.664157  7.664157  7.664157 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ni NPT=  781  R0=0.5000 RMT=2.1100   Z: 28.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 2
O  NPT=  781  R0=0.0001 RMT=1.8100   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS


--
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021
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Re: [Wien] Problems when trying to plot E vs c/a

[Fecher, Gerhard]

Do you use the patched eplot script ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul 
Islam [riyaju...@gmail.com]
Gesendet: Freitag, 18. Mai 2018 22:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problems when trying to plot E vs c/a

I can plot E vs volume but not E vs c/a with the previous 
optimize.pl<http://optimize.pl>.

On Sat, 19 May 2018, 2:09 am Fecher, Gerhard, 
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
Permission denied ==> seems you are not allowed to execute the script, check 
the permissions

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Riyajul Islam [riyaju...@gmail.com<mailto:riyaju...@gmail.com>]
Gesendet: Freitag, 18. Mai 2018 15:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problems when trying to plot E vs c/a

I also have the same problem with E vs c/a plot. Then when I replace 
optimize.pl<http://optimize.pl><http://optimize.pl> your attached one the I get 
an error

Failed to exec 
/home/dipraj/wien2k/SRC_w2web/htdocs/exec/optimize.pl<http://optimize.pl><http://optimize.pl>
 : Permission denied

On 17 May 2018 at 17:00, Fecher, Gerhard 
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de><mailto:fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>>
 wrote:
Hallo Peter,
thanks for the files.
unforunately, the otimize.pl<http://otimize.pl><http://otimize.pl> still 
doesn't show the result of the fit (plot is there)
output is in a shortened version:

Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
a1  1.000
a2  0.000  1.000
a3 -0.725 -0.000  1.000
a4 -0.000 -0.930  0.000  1.000
a5  0.648  0.000 -0.985 -0.000  1.000

the line 174 should contain at least   tail -15(instead of -5)what 
results in the output of the parameters and the correlation matrix

Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
Final set of parametersAsymptotic Standard Error
=====
a1  = -5573.9  +/- 3.634e-06(6.519e-08%)
a2  = 4.23124e-06  +/- 9.205e-06(217.5%)
a3  = 0.000137795  +/- 2.93e-05 (21.26%)
a4  = 7.61902e-06  +/- 1.037e-05(136.1%)
a5  = -1.43164e-05 +/- 2.725e-05(190.3%)

correlation matrix of the fit parameters:
a1 a2 a3 a4 a5
a1  1.000
a2  0.000  1.000
a3 -0.725 -0.000  1.000
a4 -0.000 -0.930  0.000  1.000
a5  0.648  0.000 -0.985 -0.000  1.000

or shorter versuion is to use  tail -15 fit.log  | head -7   because I don't 
think that the correlation matrix is needed in the w2web output (it's found in 
fit.log anyway)
the result is then only

Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
Final set of parametersAsymptotic Standard Error
=====
a1  = -5573.9  +/- 3.634e-06(6.519e-08%)
a2  = 4.23124e-06  +/- 9.205e-06(217.5%)
a3  = 0.000137795  +/- 2.93e-05 (21.26%)
a4  = 7.61902e-06  +/- 1.037e-05(136.1%)
a5  = -1.43164e-05 +/- 2.725e-05(190.3%)

the optimize.pl<http://optimize.pl><http://optimize.pl> file changed in the 
latter way is attached


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.the