Re: [Wien] Fixed spin moment calculation combined with spin scaling xc

["Niedermayr, Arthur"]

Hello,

I would really appreciate it if somebody could tell me if a fixed spin moment 
calculation combined with spin scaling is possible in WIEN2k.

Best regards,
Arthur Niedermayr

 Original Message 
Subject: Fixed spin moment calculation combined with spin scaling xc
Local Time: 5. Mai 2017 6:59 PM
UTC Time: 5. Mai 2017 16:59
From: a.niederm...@protonmail.com
To: A Mailing list for WIEN2k users 

Hello wien2k-users,

I performed a LSDA calculation with spin scaling and got a reasonable value for 
my magnetization (the scf cycle converged, no errors). [1]

But if I try to do it the other way around, i.e. if I perform a fixed spin 
moment calculation (with spin scaling parameter xc) for different magnetization 
values, then I don't get a minimum in the total energy at the received value of 
the magnetization in [1].

My questions:
Can I combine a fixed spin moment calculation with spin scaling?
If not, are there other possibilities to check the magnetization dependence of 
the total energy?

Best regards and thank you in advance!
Arthur Niedermayr___
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[Wien] Fixed spin moment calculation combined with spin scaling xc

["Niedermayr, Arthur"]

Hello wien2k-users,

I performed a LSDA calculation with spin scaling and got a reasonable value for 
my magnetization (the scf cycle converged, no errors). [1]

But if I try to do it the other way around, i.e. if I perform a fixed spin 
moment calculation (with spin scaling parameter xc) for different magnetization 
values, then I don't get a minimum in the total energy at the received value of 
the magnetization in [1].

My questions:
Can I combine a fixed spin moment calculation with spin scaling?
If not, are there other possibilities to check the magnetization dependence of 
the total energy?

Best regards and thank you in advance!
Arthur Niedermayr___
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Re: [Wien] WIEN2k and gfortran II

["Niedermayr, Arthur"]

Hello John,

thank you very much for the useful information!

Best regards
Arthur






 Original Message 
Subject: [Wien] WIEN2k and gfortran II
Local Time: 8. Dezember 2016 1:51 PM
UTC Time: 8. Dezember 2016 12:51
From: j...@kth.se
To: wien@zeus.theochem.tuwien.ac.at 




Dear Arthur,

"Linker Flags" and "R_LIB" are found by consulting google on "xianyi-openblas 
user manual".

The "include" flag is necessary, otherwise there is a conflict with 
/usr/link/ld.

Xianyi recommends -lopenblas and adds -lpthread -lgfortran with motivations 
understood by wise Linuxers. They have not done any harm.

Could you improve calculation time ...? In a previous wien-bounces you find a 
test where gfortran+openblas is fully competitive with intel+mkl. A try is 
worthwhile.

Best regards / John









John Rundgren
Department of Theoretical Physics, KTH Royal Institute of Technology___
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Re: [Wien] WIEN2k and gfortran

["Niedermayr, Arthur"]

Hello Mr. Rundgren,

I wanted to ask you, why do I need the link /opt/OpenBLAS/include in linker 
flags?
And what about -lgfortran, -lpthread and "-I" option? What are they doing?


I am also using OpenBLAS with following options (without compilation errors):
L Linker Flags: $(FOPT) -L../SRC_lib -L/opt/OpenBLAS/lib
R R_LIB (LAPACK+BLAS): -llapack_lapw -lopenblas

Could I improve the calculation time of my program if I use your options?


Best regards
Arthur Niedermayr


Ps. I thought that the OpenBLAS library only replaces the BLAS library, but not 
the LAPACK library.






 Original Message 
Subject: [Wien] WIEN2k and gfortran
Local Time: 5. Dezember 2016 11:54 AM
UTC Time: 5. Dezember 2016 10:54
From: j...@kth.se
To: wien@zeus.theochem.tuwien.ac.at 




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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Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

["Niedermayr, Arthur"]

Hello wienusers,
thank you all for your thoughts!

@ Mr. Nestoklon: Thank you, I will for sure try your solution.
@ Mr. Fecher: Sorry that I didn't mention it,



I got the too-high-symmetry issue, when I exactly did what you said: (all in 
w2web)
1) scf without spin orbit
2) initso_lapw in w2web
3) rerun scf with spin orbit.
For the 0 0 1 (h k l) axis, I got a four-fold symmetry (amongst others there 
are 2 B symmetry options (mirror planes)); in this case (= 001) only 2 symmetry 
operations should remain.
A magnetisation axis in 001 for the P213 group should definitely have a lower 
symmetry than in 111 (in 111 direction you said that there should remain 3 
options)
What did you actually mean by saying: <>? Do I 
have to remove them manually?
@ Mr. Blaha: As far as I know <> 
isn't true for the group P213. Please correct me if I am wrong :)


Best regards
Arthur Niedermayr

Ps: using wien2k 14.2, all patches are installed.


 Original Message 
Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry
Local Time: 30. November 2016 7:11 PM
UTC Time: 30. November 2016 18:11
From: fec...@uni-mainz.de
To: A Mailing list for WIEN2k users 

I did recently calculations for that space group with SO for spinpolarized 
cases.
The details of the symmetry operations and which have to be removed should all 
be in the output of symmetso
I had no problems
Maybe you wish to use 1 1 1 for the quantisation axis, in that case only three 
operations should remain
(I used both 0 0 1 and 1 1 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 Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high 
symmetry

As far as I know, initso (in a spin-polarized case) is supposed to
create case.ksym anyway, so there is no need do this copying ??

Or is there a bug in (recent) initso ??

On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote:
>
> To avoid this behavior (which, I believe, is a bug) and DO NOT assume
> inversion if it does not exist in the structure I do the following:
> AFTER initso_lapw I copy original structure with the proper symmetry to
> the one which is used in k generation
> $ cp *.struct *.ksym
> After this, rerun the k generation by
> $ x kgen -so
> and then proceed as usual.
>
> Sincerely.
> Mikhail.
>
>
>
> Hello wienusers,
>
>
> I wanted to do a scf calculation (*WITH spin-orbit interaction*) in
> a *spin polarize*d system *WITHOUT inversion symmetry* (space group
> P213).
> But I have a problem with the symmetry options:
>
> According to the manual
> /< (inversion is present) or remove the B-type operations.>> (in the
> beginning of chapter 9)/
> there shouldn't be B-type operations, but in the **.ksym* / *.klist
> /**struct_so* file I have a too high symmetry and the B-type
> symmetry operations are still there.
>
> I also don't understand what is meant with this steatment:
>
> /< you must not “add inversion”in KGEN.>> (chapter 4.5.5)/
>
> _How can I kill the B-type symmetry operations? Is it possible to do
> that via the w2web environment or do I have to edit some ksym or
> struct files manually?_
>
>
> Best regards
> Arthur Niedermayr
> ___
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>
>
>
> ___
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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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[Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

["Niedermayr, Arthur"]

Hello wienusers,


I wanted to do a scf calculation (WITH spin-orbit interaction) in a spin 
polarized system WITHOUT inversion symmetry (space group P213).
But I have a problem with the symmetry options:

According to the manual
<> (in the beginning of chapter 9)
there shouldn't be B-type operations, but in the *.ksym / *.klist /*struct_so 
file I have a too high symmetry and the B-type symmetry operations are still 
there.

I also don't understand what is meant with this steatment:


<> (chapter 4.5.5)

How can I kill the B-type symmetry operations? Is it possible to do that via 
the w2web environment or do I have to edit some ksym or struct files manually?


Best regards
Arthur Niedermayr___
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[Wien] IDKP value in main.f

["Niedermayr, Arthur"]

Hello wien2k users,


I'm having an issue with the program x kgen. (I need this calculation for a 
plot of the FS in Xcrysden)
I have a system with only one symmetry operation (without inversion).

I wanted to set the number of k-points = 85184 (with the option: shift of 
k-mesh not allowed), but i get the following output:

IDKP in main.f too small.

Set it to expected # of k-points in IBZ (gt. 20001)

STOP reduz.f: IDKP in main.f too small

So the program isn't calculating with # of k-points = 85184...

I found the main.f file in the directory SRC_kgen.

My question is:
Can I set in this file the IDKP value = 20? If so, are there some bad side 
effects? Is there a reason, why the IDKP value is set to 2 by default?


Os: Ubuntu 16.04, wien2k 14.2, xcrysden 1.5.60 (latest version)


Best regards
Arthur Niedermayr___
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[Wien] Problem with Xcrysden (FS)

["Niedermayr, Arthur"]

Dear Wien Users,

I am having an issue with Xcrysden 1.5.60:
I wanted to visualize the Fermi Surface of MnSi (via the menu: File -> open 
wien2k -> FS), but when I click on "Generate k-mesh", I get the following 
output:

"Exit status: couldn't execute "x": no such file or directory".

How can I solve this problem? Do I have to set some linkers somewhere?
Otherwise Xcrysden works well, I have no issue using Xcrysden in w2web to plot 
e.g. the electron density.

I installed the latest Xcrysden: 1.5.60;
OS: Ubuntu 16.04; Wien2k 14.2 (all patches installed)

Thank you in advance!
A. Niedermayr___
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