Re: [Wien] struct file

[Fecher, Gerhard]

There are two other programms to mention
Kalvados comes free and handles a lot of file formats including Wien2k, it is 
able to remove or check the symmetry and to create supercells
Crystalmaker comes for little money and also knows 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 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, 7. Dezember 2016 03:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] struct file

There is makestruct (refer to section "5.1.2 Create the master input file 
case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) and 
structeditor (refer to section "9.26 structeditor" in the usersguide).

There are probably many cif programs out there.  For example, Bilbao 
Crystallographic Server has STRCONVERT [ 
http://www.cryst.ehu.es/cryst/strconvert.html ].  You could likely create a cif 
file with such a program, then use cif2struct (refer to section "9.18 
cif2struct" in the usersguide).

On 12/6/2016 6:27 PM, delamora wrote:
Dear WIEN2k community,
I have the atomic positions of the atoms in a large cell, how can I make the 
struct file, is there a program other than "Struct Gen"


Cheers


  Pablo de la Mora

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Re: [Wien] struct file

[Gavin Abo]

There is makestruct (refer to section "5.1.2 Create the master input 
file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) 
and structeditor (refer to section "9.26 structeditor" in the usersguide).


There are probably many cif programs out there.  For example, Bilbao 
Crystallographic Server has STRCONVERT [ 
http://www.cryst.ehu.es/cryst/strconvert.html ].  You could likely 
create a cif file with such a program, then use cif2struct (refer to 
section "9.18 cif2struct" in the usersguide).


On 12/6/2016 6:27 PM, delamora wrote:

Dear WIEN2k community,
I have the atomic positions of the atoms in a large cell, how can I 
make the struct file, is there a program other than "Struct Gen"


Cheers


  Pablo de la Mora

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[Wien] struct file

[delamora]

Dear WIEN2k community,
I have the atomic positions of the atoms in a large cell, how can I make the 
struct file, is there a program other than "Struct Gen"


Cheers


  Pablo de la Mora
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[Wien] Ir

[delamora]

Dear WIEN2k community,

I calculated the Ir metal;

FCC, a=3.839A

If I put "SO" or "U" it converges without a problem,

runsp -so

runsp -orb

but if I put "SO" and "U"

runsp -so -orb

then it stops after lapw2 dn

I have defined

Ir.struct

Ir.inorb

Ir.indm

Ir.indmc


I am curious about this problem, although I am not interested in the results 
since

after

runsp -orb

the magnetic moment :MMT=0


On the other hand if I put IrO2 (rutile) it runs without a problem


What is special for Ir metal to give this problem


Cheers


  Pablo de la Mora
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Re: [Wien] WIEN2k and gfortran

[Pavel Ondračka]

Just out of curiosity... have you done also some tests with ifort/openblas 
or gfortran/mkl combination? I have done few tests about two years ago with 
gfortran, ifort, openblas, mkl and also different optimisation flags 
including some advanced ones such as link time optimizations and I have come
to the conclusion that the only thing that really matters are the 
libraries... eg. the only think you actually need to get the best 
performance is mkl and the compiler choice is irrelevant.

Best regards
Pavel

"To clarify: in my test gfortran ran 1.3 slower than ifort. / Regards 

John Rundgren 

 
From: Wien  on behalf of Peter 
Blaha  
Sent: Tuesday, December 6, 2016 12:20 PM 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] WIEN2k and gfortran 

Thank you very much for the information. I have not used gfortran for 
long time. 

Just on question: I did not fully understand the last sentence: 

> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current 
> test got interesting when one of my disks containing ifort crashed. 

Does it say with gfortran/OpenBlas it takes 2.5h, with ifort/mkl 1.3h ? 

Or does it mean that the ratio of the two timings is 1.3, 
i,.e. gfortran runs 1.3 times slower than ifort ? 

Regards 

On 12/05/2016 11:54 AM, John Rundgren wrote: 
> Dear WIEN2k team, 
> 
> siteconfig and User's Guide can be updated concerning gfortran and BLAS: 
> 
> L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include 
> -L/opt/OpenBLAS/lib 
> R R_LIB (LAPACK+BLAS): -lopenblas -lpthread -lgfortran 
> 
> OpenBLAS being available from the sites 
> 
> www.openblas.net and 
> https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide 
> 
> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current 
> test got interesting when one of my disks containing ifort crashed. 
> 
> Regards, 
> John Rundgren 
> 
> 
> 
> 
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-- 
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at 
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Re: [Wien] WIEN2k and gfortran

[John Rundgren]

To clarify: in my test gfortran ran 1.3 slower than ifort. / Regards

John Rundgren


From: Wien  on behalf of Peter Blaha 

Sent: Tuesday, December 6, 2016 12:20 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] WIEN2k and gfortran

Thank you very much for the information. I have not used gfortran for
long time.

Just on question: I did not fully understand the last sentence:

 > In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current
 > test got interesting when one of my disks containing ifort crashed.

Does it say with gfortran/OpenBlas it takes  2.5h, with ifort/mkl 1.3h ?

Or does it mean that the ratio of the two timings is  1.3,
i,.e. gfortran runs 1.3 times slower than ifort ?

Regards

On 12/05/2016 11:54 AM, John Rundgren wrote:
> Dear WIEN2k team,
>
> siteconfig and User's Guide can be updated concerning gfortran and BLAS:
>
>  L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include
> -L/opt/OpenBLAS/lib
>  R R_LIB (LAPACK+BLAS):  -lopenblas -lpthread -lgfortran
>
> OpenBLAS being available from the sites
>
> www.openblas.net and
> https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide
>
> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current
> test got interesting when one of my disks containing ifort crashed.
>
> Regards,
> John Rundgren
>
>
>
>
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> 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
>

--

   P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] WIEN2k and gfortran

[Peter Blaha]

Thank you very much for the information. I have not used gfortran for 
long time.


Just on question: I did not fully understand the last sentence:

> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current
> test got interesting when one of my disks containing ifort crashed.

Does it say with gfortran/OpenBlas it takes  2.5h, with ifort/mkl 1.3h ?

Or does it mean that the ratio of the two timings is  1.3,
i,.e. gfortran runs 1.3 times slower than ifort ?

Regards

On 12/05/2016 11:54 AM, John Rundgren wrote:

Dear WIEN2k team,

siteconfig and User's Guide can be updated concerning gfortran and BLAS:

 L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include
-L/opt/OpenBLAS/lib
 R R_LIB (LAPACK+BLAS):  -lopenblas -lpthread -lgfortran

OpenBLAS being available from the sites

www.openblas.net and
https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide

In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current
test got interesting when one of my disks containing ifort crashed.

Regards,
John Rundgren




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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Tb metal

[Peter Blaha]

A few more comments in addition to what L.Marks said:

a) In this paper they say: The magnetization is along the b-axis, i.e. 
(1-100).
In WIEN2k we use a different convention, where the hexagonal b axis and 
the carth. y axis coincides (and not the a and carth. x axis). I thus 
believe it should be the (010) direction !


b) As mentioned before, with localized 4f (or sometimes 3d) states it is 
easily possible to obtain several metastable minima as solution of an 
unbiased scf cycle when using GGA+U. It is therefore important (but not 
always sufficient) to run a sequence:


runsp -so

and only afterwards:
x lapwdm -so -up/dn
runsp -so -orb

If you still do not get the desired solution, you can try and manually 
reoccupy the 4f orbitals in case.dmatup/dn.
Presumably, Tb has a full 4f spin-up shell, but only one spin-dn 
electron. This gives a spin moment of 6, and in order to get an orbital 
moment of 3, an m=3 state must be occupied in spin-dn.

Presumably your spin-dn density matrix with M_orb=1.5 looks quite different.

You can then also compare total energies of the different solutions ..



On 12/05/2016 07:10 PM, Guo-ping Zhang wrote:

Dear Prof. Blaba and Wien2k developers,

Thank you very much for your prior help.

Recently, I was testing whether Wien2k can compute Tb metal's spin and
orbital  moments correctly, but unsuccessful. I follow the paper by
Dobrich et al. PRB 76, 035123 (2007). The correct spin moment should be
around 6 uB and orbital 3 uB, but Wien gave spin moment of 11.72562 uB/2
which is close to 6 uB (which is OK), and the orbital moment of 1.43494
uB (:ORB001), which is too small. My RKmax is 9.52. I include 4f in the
valence, (case.in1: 30.30  0.005 CONT 1 ). I also checked my
case.inst. It looks also fine.
Tb
Xe 4
4, 3,3.0  N
4, 3,1.0  N
4,-4,4.0  N
4,-4,0.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N

 END of input (instgen_lapw)

In case.scf the number of electrons (:NOE) is consistently 38. This is
also correct. What is even strange is that the results do not change by
adding +U option or not.

+U results
:ORB001:  ORBITAL MOMENT:  0.72713 -1.25942  0.0 PROJECTION ON M
1.45428
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL =   11.65626

U=0 results
:ORB001:  ORBITAL MOMENT:  0.71746 -1.24270  0.0 PROJECTION ON M
1.43494
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL =   11.72562


I have attached my structure file in case you want to test it youself.

I can not figure out why wien did this all incorrect.

Any help is greatly appreciated.

Best regards,

Guoping


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