Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Peter Blaha 

I've corrected the version on the web. Just download SRC.tar.gz.

It also contains a small fix for all run*_lapw scripts (VERSION in scf 
files corrected).


On 12/15/2016 08:44 PM, Elias Assmann wrote:

Dear Kefeng Wang,

On 12/15/2016 06:01 PM, Kefeng Wang wrote:

2.   Then I run “init_w2w –up”, after k mesh (10 10 10) and find
band, “write_inwf” shows “error: unrecognized arguments: -up” and
init_w2w exit.  I also found the help file did not include [-up/dn]
option for write_inwf command. So I manually run write_inwf and then
copy case.inwf to case.inwfup and case.inwfdn.  Is this right?


Oops, this isn't right!  For some reason, the latest version of that
script did not make it into the 16.1 distribution.  You can get the
correct version from .

Otherwise, here are step-by-step instructions for wien2wannier with SOC:
.


1.   Then I run *prepare_w2wdir WANN, but this command cannot
recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,
instead it shows “cannot find spaghetti_ene file”. I copy them
manually. Is something wrong?


I don't know.  Help me help you by showing the precise error message.


3.   After that, x lapw1 –up; x lapw1 –dn; x lapwso –up; x w2w
–so –up; xw2w –so –dn; and finally x wannier90 –so. Everything goes
smooth, I got reasonable band structure except that there is only one
Case_band.dat file. I tried run “x wannier90 –so  -up”, but it shows
“wannier90: -so should be used without –up/-dn”. Shall we expect two
band data file for two spin channels or somehow I am stupid?


This seems right.  Why do you expect separate bands for up and down?
With SOC, that is not a good quantum number anymore.


Also, I found a recipe for SOC case without spin polarization, but it
seems outdated. What should I do with this new version for the SOC
case without spin polarization?


Which one?  Why do you think it is outdated?


Elias



--

  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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Fecher, Gerhard 
With SO each wave function will still have  a "up" and a ""down" part, but they 
are connected and cannot be separated,
(indeed not s(1/2,+1/2) or s(1/2,-1/2), at least in the 2 component version 
they are purely up or down, as well as all others with j=l+s, mj=+-j).
how does Wannier deal with the |j, m_j> or say better with the relativistic 
|kappa, mu> wave functions ?

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 Elias 
Assmann [elias.assm...@gmail.com]
Gesendet: Freitag, 16. Dezember 2016 06:56
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

On 12/15/2016 10:13 PM, Kefeng Wang wrote:
> Thanks a lot for your help and explanation. With the new script
> write_inwf_lapw, everything works fine now.

Great.

> ->For this one, the exact error message is  “recommended file
> ‘GaAs.spaghetti_ene’ not found (will continue)”. But it does not affect
> the calculation since spaghetti file is only for reference. I believe
> the command did not recognize the “spaghettiup_ene” and
> “spaghettidn_ene” file.

If I am not mistaken (certainly people on this list can correct me if I
am), with SOC you should have called spaghetti as ‘x spaghetti -so’,
which would have produced GaAs.spaghetti_ene.  In the presence of SOC, a
priori it does not make sense to talk of separate “↑” and “↓” states.

Elias


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Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann 
On 12/15/2016 10:13 PM, Kefeng Wang wrote:
> Thanks a lot for your help and explanation. With the new script
> write_inwf_lapw, everything works fine now.

Great.

> ->For this one, the exact error message is  “recommended file
> ‘GaAs.spaghetti_ene’ not found (will continue)”. But it does not affect
> the calculation since spaghetti file is only for reference. I believe
> the command did not recognize the “spaghettiup_ene” and
> “spaghettidn_ene” file.

If I am not mistaken (certainly people on this list can correct me if I
am), with SOC you should have called spaghetti as ‘x spaghetti -so’,
which would have produced GaAs.spaghetti_ene.  In the presence of SOC, a
priori it does not make sense to talk of separate “↑” and “↓” states.

Elias




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Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Kefeng Wang 
Dear Elias, 

 

Thanks a lot for your help and explanation. With the new script
write_inwf_lapw, everything works fine now.

 

> 1.   Then I run *prepare_w2wdir WANN, but this command cannot 

> recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,

> instead it shows "cannot find spaghetti_ene file". I copy them

> manually. Is something wrong?

 

I don't know.  Help me help you by showing the precise error message.

 

 

->For this one, the exact error message is  "recommended file
'GaAs.spaghetti_ene' not found (will continue)". But it does not affect the
calculation since spaghetti file is only for reference. I believe the
command did not recognize the "spaghettiup_ene" and "spaghettidn_ene" file.

 

 
> 3.   After that, x lapw1 -up; x lapw1 -dn; x lapwso -up; x w2w 
> -so -up; xw2w -so -dn; and finally x wannier90 -so. Everything goes 
> smooth, I got reasonable band structure except that there is only one
> Case_band.dat file. I tried run "x wannier90 -so  -up", but it shows
> "wannier90: -so should be used without -up/-dn". Shall we expect two
> band data file for two spin channels or somehow I am stupid?
 
This seems right.  Why do you expect separate bands for up and down?
With SOC, that is not a good quantum number anymore.
 
->I did not realize that. Thanks for pointing out. But if so, what happens
to the wannier function? After getting reasonable band structure, I tried to
plot wannier function. But It seems messed up.
I copied case.inwplot to case.inwplotup, and could ran "x wplot -up -so -wf
1" successfully ("x wplot -so -wf 1" did not work since there is ony *.vspup
file instead of *.vsp).
After that, if I try to run "wplot2xsf -up", it shows "wplot2xsf: Could not
open file `GaAs-WANN_centres.xyzup'.  Will proceed without shift." And if I
ran "wplot2xsf", it shows "No Wannier functions given and no `psink' files
found.  Nothing to do.".
 
Thanks again for your help.
 
Best
Kefeng
 

 

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Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann 
Dear Kefeng Wang,

On 12/15/2016 06:01 PM, Kefeng Wang wrote:
> 2.   Then I run “init_w2w –up”, after k mesh (10 10 10) and find 
> band, “write_inwf” shows “error: unrecognized arguments: -up” and 
> init_w2w exit.  I also found the help file did not include [-up/dn] 
> option for write_inwf command. So I manually run write_inwf and then 
> copy case.inwf to case.inwfup and case.inwfdn.  Is this right?

Oops, this isn't right!  For some reason, the latest version of that
script did not make it into the 16.1 distribution.  You can get the
correct version from .

Otherwise, here are step-by-step instructions for wien2wannier with SOC:
.

> 1.   Then I run *prepare_w2wdir WANN, but this command cannot 
> recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file,
> instead it shows “cannot find spaghetti_ene file”. I copy them
> manually. Is something wrong?

I don't know.  Help me help you by showing the precise error message.

> 3.   After that, x lapw1 –up; x lapw1 –dn; x lapwso –up; x w2w 
> –so –up; xw2w –so –dn; and finally x wannier90 –so. Everything goes 
> smooth, I got reasonable band structure except that there is only one
> Case_band.dat file. I tried run “x wannier90 –so  -up”, but it shows
> “wannier90: -so should be used without –up/-dn”. Shall we expect two
> band data file for two spin channels or somehow I am stupid?

This seems right.  Why do you expect separate bands for up and down?
With SOC, that is not a good quantum number anymore.

> Also, I found a recipe for SOC case without spin polarization, but it
> seems outdated. What should I do with this new version for the SOC 
> case without spin polarization?

Which one?  Why do you think it is outdated?


Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves

 http://wien2wannier.github.io/
  https://github.com/wien2wannier/wien2wannier/
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