Re: [Wien] DOS with SOC

[Karel Vyborny]

Dear Gary,

start with lapw1 (don't forget -qtl) and then lapwso.

Kind regards,

Karel


On Fri, 17 May 2024, Gary Amini wrote:


Dear all,

When calculating DOS with SOC, is it correct to do

x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl
  
x tetra -up -so
x tetra -dn -so

or should we run lapwso also?

Best,
Gary

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[Wien] DOS with SOC

[Gary Amini]

Dear all,

When calculating DOS with SOC, is it correct to do

x lapw2 -so -up -qtl
x lapw2 -so -dn -qtl

x tetra -up -so
x tetra -dn -so

or should we run lapwso also?

Best,
Gary
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Re: [Wien] DOS with Spin-orbit coupling

[susanta mohanta]

Thank you Prof. Blaha for your prompt response. I actually meant x lapwso
(and inadvertently typed palwso ).

with sincere regards
Susanta

On Wed, Feb 7, 2024 at 9:42 PM Peter Blaha  wrote:

> Hi,
>
> I guess you mean   lapwso   when you typedpalwso.
>
>
> when you runx lapwso -hyou can see all possible allowed switches.
>
> -dn is not allowed.
>
> In a magnetic case  lapwso couples (mixes) spin-up and dn, so both spins
> are always considered.
>
> A "better" switch would be   -sp, just indicating spinpolarization, but we
> opted for   -up to indicate that the system in spinpolarized and when you
> look into lapwso.def you will see both, vspup and dn is listed.
>
>
> When you runx lapwso -dn   the script neglects   -dn and uses
> case.vsp (i.e. a non-spinpolarized potential), which does not exist in a
> spinpolarized calculation.
>
> So there is no error (in the program).
>
>
> Am 07.02.2024 um 11:16 schrieb susanta mohanta:
>
> Dear Prof Blaha and wien2k users.
>   I am facing a
> problem while plotting dos with so. For up spin, all the commands are
> running but for dn spin
> x palwso -dn
>
> I am getting an error like
>  ERROR IN OPENING UNIT:  18
> FILENAME:
>  CeMg_3.vsp
>
>
>
>  STATUS: old  FORM:formatted
> OPEN FAILED
> 0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> N.B: For dn spin all the steps are also not visible in interactive mode. I
> am using wien2k 23.1 version. In older versions, this problem was not
> there. I have checked the .vsp files and present for both spins. Any help
> in this regards would be appreciated.
>
> with regards
> Susanta
>
>
> *Dr. Susanta Kumar Mohanta*
> Assistant Professor in Physics
> Dept. of Basic Sciences
> Government College of Engineering Kalahandi,
> Bhwanipatna-766002, Odish
> 7328025509, 8249969717
>
> ___
> Wien mailing 
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> SEARCH the MAILING-LIST at:  
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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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-- 
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College of Engineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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Re: [Wien] DOS with Spin-orbit coupling

[Peter Blaha]

Hi,

I guess you mean   lapwso   when you typed    palwso.


when you run    x lapwso -h    you can see all possible allowed switches.

-dn is not allowed.

In a magnetic case  lapwso couples (mixes) spin-up and dn, so both spins 
are always considered.


A "better" switch would be   -sp, just indicating spinpolarization, but 
we opted for   -up to indicate that the system in spinpolarized and when 
you look into lapwso.def you will see both, vspup and dn is listed.



When you run    x lapwso -dn   the script neglects   -dn and uses  
case.vsp (i.e. a non-spinpolarized potential), which does not exist in a 
spinpolarized calculation.


So there is no error (in the program).


Am 07.02.2024 um 11:16 schrieb susanta mohanta:

Dear Prof Blaha and wien2k users.
                                                      I am facing a 
problem while plotting dos with so. For up spin, all the commands are 
running but for dn spin

x palwso -dn

I am getting an error like
 ERROR IN OPENING UNIT:          18
        FILENAME:
 CeMg_3.vsp

                         STATUS: old          FORM:formatted
OPEN FAILED
0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

N.B: For dn spin all the steps are also not visible in interactive 
mode. I am using wien2k 23.1 version. In older versions, this problem 
was not there. I have checked the .vsp files and present for both 
spins. Any help in this regards would be appreciated.


with regards
Susanta


*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College ofEngineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717

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---
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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] DOS with Spin-orbit coupling

[susanta mohanta]

Dear Prof Blaha and wien2k users.
  I am facing a problem
while plotting dos with so. For up spin, all the commands are running but
for dn spin
x palwso -dn

I am getting an error like
 ERROR IN OPENING UNIT:  18
FILENAME:
 CeMg_3.vsp



 STATUS: old  FORM:formatted
OPEN FAILED
0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

N.B: For dn spin all the steps are also not visible in interactive mode. I
am using wien2k 23.1 version. In older versions, this problem was not
there. I have checked the .vsp files and present for both spins. Any help
in this regards would be appreciated.

with regards
Susanta


*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College of Engineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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Re: [Wien] DOS energy range

[delamora]

Thank you, I changed the energy range in
case.int
and it worked

Pablo

Did you also change the energy range in case.int ???

Did you rerun x lapw1; x lapw2 -qtl;  x tetra
AFTER you changed the case.in1 file ?


Am 07.11.2023 um 01:15 schrieb delamora:
> Dear WIEN2k community,
> To enlarge the DOS energy range, one has to enlarge the "de" in case.in1
> 
> K-VECTORS FROM UNIT:4   -9.01.533   emin / de (emax=Ef+de) /
> nband
>
> de; 1.5 => 4.5
> ---
> but the range increases to
> "min" -12eV, max 7eV
> is there a way to have
> "min" -20eV, max 20eV
> 
> I tried
> de; 1.5 => 4.5 => 20.5
> for Fe and does not increase
>
> Saludos
>
> Pablo
>
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--
--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] DOS energy range

[Peter Blaha]

Did you also change the energy range in case.int ???

Did you rerun x lapw1; x lapw2 -qtl;  x tetra
AFTER you changed the case.in1 file ?


Am 07.11.2023 um 01:15 schrieb delamora:

Dear WIEN2k community,
To enlarge the DOS energy range, one has to enlarge the "de" in case.in1

K-VECTORS FROM UNIT:4   -9.0        1.5    33   emin / de (emax=Ef+de) / 
nband


de; 1.5 => 4.5
---
but the range increases to
"min" -12eV, max 7eV
is there a way to have
"min" -20eV, max 20eV

I tried
de; 1.5 => 4.5 => 20.5
for Fe and does not increase

Saludos

Pablo

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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.atWIEN2k: http://www.wien2k.at
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[Wien] DOS energy range

[delamora]

Dear WIEN2k community,
To enlarge the DOS energy range, one has to enlarge the "de" in case.in1

K-VECTORS FROM UNIT:4   -9.01.533   emin / de (emax=Ef+de) / nband

de; 1.5 => 4.5
---
but the range increases to
"min" -12eV, max 7eV
is there a way to have
"min" -20eV, max 20eV

I tried
de; 1.5 => 4.5 => 20.5
for Fe and does not increase

Saludos

Pablo
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Re: [Wien] DOS is coming as 0 in .txt filles

[shamik chakrabarti]

The problem is solved.

On Sat, 18 Mar 2023 at 14:45, shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>For certain compounds, when I simulate DOS, it is
> appearing in w2web properly, *however when I am collecting data in .txt
> format to plot it in origin, the dos is showing value 0 for all the
> columns.* Kindly suggest the remedy.
>
> Looking forward to hearing from you.
>
> 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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[Wien] DOS is coming as 0 in .txt filles

[shamik chakrabarti]

Dear Wien2k users,

   For certain compounds, when I simulate DOS, it is
appearing in w2web properly, *however when I am collecting data in .txt
format to plot it in origin, the dos is showing value 0 for all the
columns.* Kindly suggest the remedy.

Looking forward to hearing from you.

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] DOS with -hf

[Peter Blaha]

The steps are correct.

The comment in the UG just says, that you can also use   -p  (for 
parallelization), but for this you would need a   .machines  file.

If you don't want parallelization, forget about .machines.

Am 18.01.2021 um 11:11 schrieb djamel slamnia:

I need help to plot band structure with HF
According to UG :
1. Creat klist band
2. Execut run_bandplothf_lapw but in this step They comment (but tout 
still need a filé .machines) ??? How come ?

3. Creat case.insp
4. x spaghetti -hf

I need correct steps plz.         And thanks in advance
Le vendredi 15 janvier 2021 à 17:24:56 UTC+1, Peter Blaha 
 a écrit :



For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf
after running kgen ??), it is not so clear how to solve your problem.

In principle you should have    saved    the calculation before doing
band structure. If so, just execute  restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you
cannot just run  x kgen, but follow the procedure in the UG
(usersguide) using  run_kgenhf -newklist  and at least one iteration.

You should be able to find this in the UG even without knowing the page
number. TIPP:  Use search in the pdf file viewer.


Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
 > In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF.
 > After this calculation I did a Bandstructure before DOS. There is no
 > error and problem in Bandstructure.
 > In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in
 > DOS calculation for denser k-mesh.
 > How can I solve this problem?
 > What are UG suggestions? and page number?
 >
 > Peter Blaha 
 > >>, 14 Oca 2021 Per, 22:37 tarihinde

 > şunu yazdı:
 >
 >    Two tips:
 >
 >    Did you do a bandstructure before the DOS ??  Then the vectorhf file
 >    may
 >    not be on a terahedral mesh.
 >    Also make sure that you did not change the k-mesh for HF
 >    calculations in
 >    the trivial way only (just x kgen) but follow the UG suggestions.
 >
 >    It looks as if the qtl file has the qtls on a different kmesh !!
 >
 >    Then view case.qtl. Does it look as it should ???
 >    Do you really have 8311 bands ???  I doubt.
 >    How many k-points do you have  ?
 >    Compare this with your qtl file. (For BAND 1 how many "atom 1" 
lines do

 >    you have ?
 >
 >
 >    Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
 >      > Dear Wien2k users,
 >      > In DOS calculation with -hf flag,
 >      >
 >      > I do this steps
 >      >
 >      > x lapw2 -qtl -hf
 >      >   LAPW2 END
 >      > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
 >      >
 >      > x tetra -hf
 >      >   qtl-reading error  0.000E+00           4  0.9992300
 >       0.000E+00
 >      >    0.4996100      0.000E+00  0.000E+00  0.000E+00
 >       0.000E+00
 >      >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
 >       0.000E+00
 >      >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
 >      >     23
 >      >   ISORT=           2
 >      > error reading qtl-file
 >      > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
 >      >
 >      > Is there any problem "error reading qtl- file" message?
 >      > If there is a problem, please let me know how I solve this 
problem?

 >      >
 >      > Respects
 >      >
 >      > ___
 >      > 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.at 

 >    >    WIEN2k: http://www.wien2k.at 


 >    >
 >    WWW: http://www.imc.tuwien.ac.at 

Re: [Wien] DOS with -hf

[djamel slamnia]

 I need help to plot band structure with HF According to UG :1. Creat klist 
band2. Execut run_bandplothf_lapw but in this step They comment (but tout still 
need a filé .machines) ??? How come ? 3. Creat case.insp4. x spaghetti -hf
I need correct steps plz.         And thanks in advanceLe vendredi 15 
janvier 2021 à 17:24:56 UTC+1, Peter Blaha  a 
écrit :  
 
 For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf 
after running kgen ??), it is not so clear how to solve your problem.

In principle you should have    saved    the calculation before doing 
band structure. If so, just execute  restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you 
cannot just run  x kgen, but follow the procedure in the UG 
(usersguide) using  run_kgenhf -newklist  and at least one iteration.

You should be able to find this in the UG even without knowing the page 
number. TIPP:  Use search in the pdf file viewer.


Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
> In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. 
> After this calculation I did a Bandstructure before DOS. There is no 
> error and problem in Bandstructure.
> In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in 
> DOS calculation for denser k-mesh.
> How can I solve this problem?
> What are UG suggestions? and page number?
> 
> Peter Blaha  >, 14 Oca 2021 Per, 22:37 tarihinde 
> şunu yazdı:
> 
>    Two tips:
> 
>    Did you do a bandstructure before the DOS ??  Then the vectorhf file
>    may
>    not be on a terahedral mesh.
>    Also make sure that you did not change the k-mesh for HF
>    calculations in
>    the trivial way only (just x kgen) but follow the UG suggestions.
> 
>    It looks as if the qtl file has the qtls on a different kmesh !!
> 
>    Then view case.qtl. Does it look as it should ???
>    Do you really have 8311 bands ???  I doubt.
>    How many k-points do you have  ?
>    Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
>    you have ?
> 
> 
>    Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
>      > Dear Wien2k users,
>      > In DOS calculation with -hf flag,
>      >
>      > I do this steps
>      >
>      > x lapw2 -qtl -hf
>      >   LAPW2 END
>      > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
>      >
>      > x tetra -hf
>      >   qtl-reading error  0.000E+00           4  0.9992300    
>       0.000E+00
>      >    0.4996100      0.000E+00  0.000E+00  0.000E+00
>       0.000E+00
>      >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
>       0.000E+00
>      >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
>      >     23
>      >   ISORT=           2
>      > error reading qtl-file
>      > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
>      >
>      > Is there any problem "error reading qtl- file" message?
>      > If there is a problem, please let me know how I solve this problem?
>      >
>      > Respects
>      >
>      > ___
>      > 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.at
>        WIEN2k: http://www.wien2k.at
>    
>    WWW: http://www.imc.tuwien.ac.at 
>    -
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Re: [Wien] DOS with -hf

[Serhat Ayık]

Dear Blaha,

" restore_lapw
Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf" steps worked.

  Thank you very much.

Peter Blaha , 15 Oca 2021 Cum, 19:24
tarihinde şunu yazdı:

> For hybrid-DFT calculations you cannot run a plain  x kgen
>
> Since you never tell us everything you did  (did you run lapw1 and hf
> after running kgen ??), it is not so clear how to solve your problem.
>
> In principle you should havesavedthe calculation before doing
> band structure. If so, just execute   restore_lapw
> Then I would run one scf cycle:
> run_lapw -hf
> x lapw2 -hf -qtl
> x tetra -hf
>
> If you want to calculate the DOS with a different (finer) k-mesh, you
> cannot just run   x kgen, but follow the procedure in the UG
> (usersguide) using   run_kgenhf -newklist  and at least one iteration.
>
> You should be able to find this in the UG even without knowing the page
> number. TIPP:  Use search in the pdf file viewer.
>
>
> Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
> > In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF.
> > After this calculation I did a Bandstructure before DOS. There is no
> > error and problem in Bandstructure.
> > In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in
> > DOS calculation for denser k-mesh.
> > How can I solve this problem?
> > What are UG suggestions? and page number?
> >
> > Peter Blaha  > >, 14 Oca 2021 Per, 22:37
> tarihinde
> > şunu yazdı:
> >
> > Two tips:
> >
> > Did you do a bandstructure before the DOS ??  Then the vectorhf file
> > may
> > not be on a terahedral mesh.
> > Also make sure that you did not change the k-mesh for HF
> > calculations in
> > the trivial way only (just x kgen) but follow the UG suggestions.
> >
> > It looks as if the qtl file has the qtls on a different kmesh !!
> >
> > Then view case.qtl. Does it look as it should ???
> > Do you really have 8311 bands ???  I doubt.
> > How many k-points do you have  ?
> > Compare this with your qtl file. (For BAND 1 how many "atom 1" lines
> do
> > you have ?
> >
> >
> > Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
> >  > Dear Wien2k users,
> >  > In DOS calculation with -hf flag,
> >  >
> >  > I do this steps
> >  >
> >  > x lapw2 -qtl -hf
> >  >   LAPW2 END
> >  > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
> >  >
> >  > x tetra -hf
> >  >   qtl-reading error  0.000E+00   4  0.9992300
> >   0.000E+00
> >  >0.4996100  0.000E+00  0.000E+00  0.000E+00
> >   0.000E+00
> >  >0.000E+00  0.000E+00  0.000E+00  0.000E+00
> >   0.000E+00
> >  >0.000E+00  0.000E+00  0.000E+00 BAND8311 K=
> >  > 23
> >  >   ISORT=   2
> >  > error reading qtl-file
> >  > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> >  >
> >  > Is there any problem "error reading qtl- file" message?
> >  > If there is a problem, please let me know how I solve this
> problem?
> >  >
> >  > Respects
> >  >
> >  > ___
> >  > 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
> > <
> 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.at
> > WIEN2k: http://www.wien2k.at
> > 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
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> > 
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> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> >
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Re: [Wien] DOS with -hf

[Peter Blaha]

For hybrid-DFT calculations you cannot run a plain  x kgen

Since you never tell us everything you did  (did you run lapw1 and hf 
after running kgen ??), it is not so clear how to solve your problem.


In principle you should havesavedthe calculation before doing 
band structure. If so, just execute   restore_lapw

Then I would run one scf cycle:
run_lapw -hf
x lapw2 -hf -qtl
x tetra -hf

If you want to calculate the DOS with a different (finer) k-mesh, you 
cannot just run   x kgen, but follow the procedure in the UG 
(usersguide) using   run_kgenhf -newklist  and at least one iteration.


You should be able to find this in the UG even without knowing the page 
number. TIPP:  Use search in the pdf file viewer.



Am 14.01.2021 um 21:53 schrieb Serhat Ayık:
In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. 
After this calculation I did a Bandstructure before DOS. There is no 
error and problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in 
DOS calculation for denser k-mesh.

How can I solve this problem?
What are UG suggestions? and page number?

Peter Blaha >, 14 Oca 2021 Per, 22:37 tarihinde 
şunu yazdı:


Two tips:

Did you do a bandstructure before the DOS ??  Then the vectorhf file
may
not be on a terahedral mesh.
Also make sure that you did not change the k-mesh for HF
calculations in
the trivial way only (just x kgen) but follow the UG suggestions.

It looks as if the qtl file has the qtls on a different kmesh !!

Then view case.qtl. Does it look as it should ???
Do you really have 8311 bands ???  I doubt.
How many k-points do you have  ?
Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
you have ?


Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
 > Dear Wien2k users,
 > In DOS calculation with -hf flag,
 >
 > I do this steps
 >
 > x lapw2 -qtl -hf
 >   LAPW2 END
 > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
 >
 > x tetra -hf
 >   qtl-reading error  0.000E+00           4  0.9992300
  0.000E+00

 >    0.4996100      0.000E+00  0.000E+00  0.000E+00
  0.000E+00
 >    0.000E+00  0.000E+00  0.000E+00  0.000E+00
  0.000E+00
 >    0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=
 >     23
 >   ISORT=           2
 > error reading qtl-file
 > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
 >
 > Is there any problem "error reading qtl- file" message?
 > If there is a problem, please let me know how I solve this problem?
 >
 > Respects
 >
 > ___
 > 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.at
    WIEN2k: http://www.wien2k.at

WWW: http://www.imc.tuwien.ac.at 
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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] DOS with -hf

[Serhat Ayık]

In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After
this calculation I did a Bandstructure before DOS. There is no error and
problem in Bandstructure.
In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS
calculation for denser k-mesh.
How can I solve this problem?
What are UG suggestions? and page number?

Peter Blaha , 14 Oca 2021 Per, 22:37
tarihinde şunu yazdı:

> Two tips:
>
> Did you do a bandstructure before the DOS ??  Then the vectorhf file may
> not be on a terahedral mesh.
> Also make sure that you did not change the k-mesh for HF calculations in
> the trivial way only (just x kgen) but follow the UG suggestions.
>
> It looks as if the qtl file has the qtls on a different kmesh !!
>
> Then view case.qtl. Does it look as it should ???
> Do you really have 8311 bands ???  I doubt.
> How many k-points do you have  ?
> Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do
> you have ?
>
>
> Am 14.01.2021 um 11:13 schrieb Serhat Ayık:
> > Dear Wien2k users,
> > In DOS calculation with -hf flag,
> >
> > I do this steps
> >
> > x lapw2 -qtl -hf
> >   LAPW2 END
> > 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w
> >
> > x tetra -hf
> >   qtl-reading error  0.000E+00   4  0.9992300
>  0.000E+00
> >0.4996100  0.000E+00  0.000E+00  0.000E+00
>  0.000E+00
> >0.000E+00  0.000E+00  0.000E+00  0.000E+00
>  0.000E+00
> >0.000E+00  0.000E+00  0.000E+00 BAND8311 K=
> > 23
> >   ISORT=   2
> > error reading qtl-file
> > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> >
> > Is there any problem "error reading qtl- file" message?
> > If there is a problem, please let me know how I solve this problem?
> >
> > Respects
> >
> > ___
> > 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
> -
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Re: [Wien] DOS with -hf

[Peter Blaha]

Two tips:

Did you do a bandstructure before the DOS ??  Then the vectorhf file may 
not be on a terahedral mesh.
Also make sure that you did not change the k-mesh for HF calculations in 
the trivial way only (just x kgen) but follow the UG suggestions.


It looks as if the qtl file has the qtls on a different kmesh !!

Then view case.qtl. Does it look as it should ???
Do you really have 8311 bands ???  I doubt.
How many k-points do you have  ?
Compare this with your qtl file. (For BAND 1 how many "atom 1" lines do 
you have ?



Am 14.01.2021 um 11:13 schrieb Serhat Ayık:

Dear Wien2k users,
In DOS calculation with -hf flag,

I do this steps

x lapw2 -qtl -hf
  LAPW2 END
9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w

x tetra -hf
  qtl-reading error  0.000E+00           4  0.9992300      0.000E+00
   0.4996100      0.000E+00  0.000E+00  0.000E+00  0.000E+00
   0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
   0.000E+00  0.000E+00  0.000E+00 BAND        8311 K=   
    23

  ISORT=           2
error reading qtl-file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

Is there any problem "error reading qtl- file" message?
If there is a problem, please let me know how I solve this problem?

Respects

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--
--
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
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[Wien] DOS with -hf

[Serhat Ayık]

Dear Wien2k users,
In DOS calculation with -hf flag,

I do this steps

x lapw2 -qtl -hf
 LAPW2 END
9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w

x tetra -hf
 qtl-reading error  0.000E+00   4  0.9992300  0.000E+00
  0.4996100  0.000E+00  0.000E+00  0.000E+00  0.000E+00
  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
  0.000E+00  0.000E+00  0.000E+00 BAND8311 K=
 23
 ISORT=   2
error reading qtl-file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w

Is there any problem "error reading qtl- file" message?
If there is a problem, please let me know how I solve this problem?

Respects
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Re: [Wien] dos with mbj for a semiconductor & dos with GGA for a metal

[shamik chakrabarti]

Dear Sir,
 I want to compare the electronic structure of a metal (which
is one of the precursor before a chemical reaction is initiated) and a
semiconductor (which is one of the product after a chemical reaction is
completed). I am sending the two DOS of Sn among which one is simulated
with GGA (which gives a metal) and another is simulated with mbj (gives a
semiconductor). Now, Sn is a metal & hence should we conclude mbj is not
appropriate for Sn? Also is it right to compare two DOS among which one is
obtained with mbj & another is obtained with plain GGA?

Due to space limitation I am sending the DOS of Sn obtained with mbj & with
GGA through two successive mails.

with regards,

On Thu, Mar 26, 2020, 13:01 Peter Blaha 
wrote:

> Nobody can answer this in a general way. It depends specifically on the
> materials, and what kind of analysis you want to do.
>
> Am 26.03.2020 um 06:31 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >   I have simulated dos of a semiconductor
> > with mbj  and dos of a metal with GGA. Now my query is whether the two
> > dos's can be analyzed together or I have to simulate the two dos's with
> > either mbj or GGA & then analyze them together.
> >
> > Looking forward to your reply in this regard.
> >
> > Thanks in advance.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
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> > 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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Re: [Wien] dos with mbj for a semiconductor & dos with GGA for a metal

[Peter Blaha]

Nobody can answer this in a general way. It depends specifically on the 
materials, and what kind of analysis you want to do.


Am 26.03.2020 um 06:31 schrieb shamik chakrabarti:

Dear Wien2k users,

                              I have simulated dos of a semiconductor 
with mbj  and dos of a metal with GGA. Now my query is whether the two 
dos's can be analyzed together or I have to simulate the two dos's with 
either mbj or GGA & then analyze them together.


Looking forward to your reply in this regard.

Thanks in advance.

with regards,

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

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--
--
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] dos with mbj for a semiconductor & dos with GGA for a metal

[shamik chakrabarti]

Dear Wien2k users,

 I have simulated dos of a semiconductor with
mbj  and dos of a metal with GGA. Now my query is whether the two dos's can
be analyzed together or I have to simulate the two dos's with either mbj or
GGA & then analyze them together.

Looking forward to your reply in this regard.

Thanks in advance.

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] DOS unit

[Peter Blaha]

The DOS is usually given in states/(eV unit-cell). Of course you can 
calculate the size of your cell and convert the DOS into your units. (As 
far as I know, all codes use the normalization per cell, never ever per 
volume.


The total DOS is often decomposed into some components, and this 
decomposition is slightly different in different codes/methods. Wien2k uses

a) a spatial decomposition (using the atomic spheres)
b) inside each sphere an lm-decomposition according to its basis set.
c) there is also some interstital DOS, which cannot be assigned to a 
particular atom.

We call this partial DOS.

In particular plane wave codes "project" the total wave functions onto 
some atomic orbitals. They use then projected DOS.


In any case, only the total DOS should in principle be identical between 
different codes. Every decomposition is method dependent.


The "local DOS" is something different. Actually it is NOT a DOS, but an 
electron density origination from states at a certain energy range 
(usually eg. one or two eV above/below EF). It is used for scanning 
tunneling microscopy simulations, where this "wrong" name was invented.



Am 04.02.2019 um 17:16 schrieb Salman Zarrini:

Dear all,

As far as I know the density of states (DOS) is generally defined as the 
number of electron states per unit volume per unit energy which simply 
means that the unit of DOS should be states/(cm^3 eV) or states/(\AA^3 
eV) in agreement with unit 1/(m^3 J) given for DOS in IUPAC Green Book - 
Solid states section. Nevertheless, the unit assigned for DOS in most of 
the literatures as well as here in Wien2k is just states/eV (or 
state/energy) so that the 1/volume is somehow missing!
So, I would be so thankful if one could elaborate where I am wrong and 
what the proper unit for DOS is?
One more issue (at least for me) is the concepts such as `` Projected 
DOS'', `` Partial DOS'' and `` Local DOS'' which are heavily intermixed 
in literatures, so, would you please let me know what the differences 
among Projected, Partial and Local DOS are? And where each should be used?


Best regards,

Salman Zarrini
Chemical Engineering Department
Drexel University
Philadelphia, PA, US.

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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
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[Wien] DOS unit

[Salman Zarrini]

Dear all,

As far as I know the density of states (DOS) is generally defined as the
number of electron states per unit volume per unit energy which simply
means that the unit of DOS should be states/(cm^3 eV) or states/(\AA^3
eV) in agreement with unit 1/(m^3 J) given for DOS in IUPAC Green Book -
Solid states section. Nevertheless, the unit assigned for DOS in most of
the literatures as well as here in Wien2k is just states/eV (or
state/energy) so that the 1/volume is somehow missing!
So, I would be so thankful if one could elaborate where I am wrong and what
the proper unit for DOS is?
One more issue (at least for me) is the concepts such as `` Projected
DOS'', `` Partial DOS'' and `` Local DOS'' which are heavily intermixed in
literatures, so, would you please let me know what the differences among
Projected, Partial and Local DOS are? And where each should be used?

Best regards,

Salman Zarrini
Chemical Engineering Department
Drexel University
Philadelphia, PA, US.
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Re: [Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Víctor Luaña Cabal]

OPEN LETTER TO THE LIST:

It is becoming common sending a single letter with the only content of
"Thanks". I love thanking the people that solves my difficulties, and I
love noticing that other persons follow my same civic rules, BUT

1) Filling a list with messages of such a low content is not the most
efficient way of doing it

2) a personal thank you to the personal address of the thanked person
may be enough

3) there was a time in which the person receiving the help could work on
a more detailed report of the causes of the problem and how it was
finally solved. That is *most useful* and I let myself write this as a
recommendation in the open. I know that such a thing requires work, but
it also helps improving the mastery of the reporter. Remember that the
real mark of a master is creating tools useful for third persons.

Thanks for reading me,
  Víctor Luaña

--
.  . One should not treat others in ways that one would not like
   / `' \to be treated
  /(o)(o)\   (Golden rule of ethics)
 /`. \/ .'\  
/   '`'`   \ "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 ! "Never let your sense of morals
! e-mail:! prevent you from doing what is
! phone: +34-984080927fax: +34-985103125 ! right." 
++ -- Salvor Hardin, "Foundation"
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Anup Shakya]

Thank you Prof. Blaha and Prof. Marks for the help.

Anup Pradhan Sakhya (Ph.D.)
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Re: [Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Peter Blaha]

1) As was mentioned before, check how an scf cycle is performed:

cat :log

You see all commands issued in this directory and you should see, that 
only the lapwso, lapw2 and mixer steps have a   -orb  option, but not lapw1.


In a SO calculation we apply -orb ONLY to the lapwso step, not to lapw1.

2) If you are not sure if a switch should be set or not, you can do 2 
things:


x tetra -hor
x spaghetti -hlists all possible switches of tetra/spaghetti and 
as you can see,   -orb is not present. You should not use it (but it 
does not harm).


Alternatively, do the calculations with /without -orb. If the results 
are the same, you are ok. If the results differ, you have to think (or 
ask) what you should do.



And finally:

lapw1 calculates KS eigenvalues and lapwso adds SO to the previously 
found states. The orbital potential should of course only be applied 
ONCE, and we do it in lapwso (for SO calc.), but in lapw1 for non-so 
calculations.


For lapw2 -orb is only an "output"-option. With -orb it calculates the 
density matrices (needed as input for the program orb), otherwise it 
does not.  For SO calculations   -orb should NEVER be used, because for 
SO the density matrices have to be calculated in lapwdm.



On 07/18/2018 09:08 AM, Anup Shakya wrote:

Dear Prof. Laurence,

Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn.
I used the command as suggested by you but I have one query as to 
whether I should combine SO and U for spaghetti or not?


x lapw1 -band -up
x lapw1 -band -dn
x lapwso -orb -up
x spaghetti -up -orb -so ???

Similarly I had used the following commands for DOS.

x lapw2 -qtl -so -up -orb
x tetra -up -so -orb
x lapw2 -qtl -dn -so  -orb
x tetra -so -dn -orb

So, for the DOS plots also should I use "orb" and "SO" for only
x tetra -so -up -orb and remove "orb" from x lapw2 -qtl -up/dn??
Looking forward to hearing from you.

Anup Pradhan Sakhya (Ph.D.)



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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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

[Anup Shakya]

Dear Prof. Laurence,

Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn.
I used the command as suggested by you but I have one query as to whether I
should combine SO and U for spaghetti or not?

x lapw1 -band -up
x lapw1 -band -dn
x lapwso -orb -up
x spaghetti -up -orb -so ???

Similarly I had used the following commands for DOS.

x lapw2 -qtl -so -up -orb
x tetra -up -so -orb
x lapw2 -qtl -dn -so  -orb
x tetra -so -dn -orb

So, for the DOS plots also should I use "orb" and "SO" for only
x tetra -so -up -orb and remove "orb" from x lapw2 -qtl -up/dn??
Looking forward to hearing from you.

Anup Pradhan Sakhya (Ph.D.)
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Re: [Wien] DOS

[delamora]

Yes, it did help

Thank you


De: Wien  en nombre de Yundi Quan 

Enviado: sábado, 30 de septiembre de 2017 01:19:21 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS

Hi,

You might want to increase the emax in case.int<http://case.int> file.

Hope this helps.




On Fri, Sep 29, 2017 at 10:34 PM, delamora 
mailto:delam...@unam.mx>> wrote:
I calculated ZnO in the Zinc blende structure
FCC
A=B=C=4.6A
Zn: 0,0,0
O: 1/4,1/4,1/4
And when I am calculating DOS I get a plot that stops at 3eV which is in the gap
In case.in1c I increased the bottom numbers:
"de" 1.5 => 15.5
"nband" 20 => 30
and I do not see any improvement in the DOS plot

Pablo


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Re: [Wien] DOS

[Yundi Quan]

Hi,

You might want to increase the emax in case.int file.

Hope this helps.




On Fri, Sep 29, 2017 at 10:34 PM, delamora  wrote:

> I calculated ZnO in the Zinc blende structure
> FCC
> A=B=C=4.6A
> Zn: 0,0,0
> O: 1/4,1/4,1/4
> And when I am calculating DOS I get a plot that stops at 3eV which is in
> the gap
> In case.in1c I increased the bottom numbers:
> "de" 1.5 => 15.5
> "nband" 20 => 30
> and I do not see any improvement in the DOS plot
>
> Pablo
>
>
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>
>
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[Wien] DOS

[delamora]

I calculated ZnO in the Zinc blende structure
FCC
A=B=C=4.6A
Zn: 0,0,0
O: 1/4,1/4,1/4
And when I am calculating DOS I get a plot that stops at 3eV which is in the gap
In case.in1c I increased the bottom numbers:
"de" 1.5 => 15.5
"nband" 20 => 30
and I do not see any improvement in the DOS plot

Pablo

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[Wien] DOS grid and Gauss broadening

[Marcelo Barbosa]

Dear Sirs,

During the DOS calculation, the integration of the curve is automatically 
written in the case.outputt file.
When one is interested in the integral of a specific energy interval, the 
smaller the DE in case.int, the more accurate the energy interval will be (and 
so the better the integral will be).
However, I know that the value of DE cannot be arbitrarily small, so I would 
like to ask you what is the best procedure to find the smaller DE which is 
physically meaningful and also the best Gauss broadening for a specific DE.

Thank you very much.

Best regards,
Marcelo 
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Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

[Peter Blaha]

There was nothing "wrong" in wien2k_13 for default gga+u+so calculations.

As you can see when you look into the "updates" page in www.wien2k.at in 
wien2k_16 we added the "cross-term" between up and dn spin states 
(active only with SO) as the default behavior (while one had to activate 
this by an extra switch in wien2k_13, and the total energy contribution 
of this extra term had an error).


Obviously, this changed default can change the results in certain cases, 
but usually I would expect a small effect.


I'd consider this similar as the difference of using an "effective U" 
(J=0) or using U and J as two independent parameters. Calculations with 
U_eff or with  U - J (even when U_eff=U-J) will give slightly different 
results.


Am 17.05.2017 um 03:21 schrieb Guo-ping Zhang:

Dear Peter,

Thank you very much for your help!

(Upon your request, I post this to the mailing list.)

Your suggestion (when running DOS for +U calculation I have to use x
lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my
problem.

I have two followup questions.

(1) Are GGA+U+SO results in Wien2k_13 trustworth?  Or just the
calculation for DOS is incorrect, not the actual results such as spin
moment, optical properties, total energies?

I noticed that although Wien2k_13 (I am using) and Wien2k_16 give the
same peak position (energy) for 4F states, the shapes of DOS differ.

5D states are not affected by this since U is affed to 4F only, as
expected.


(2) I did notice a strange behavior with +U calculation.

Using Wien2k_13, after the second iteration, the output on the
terminal looks like this (suppose that I have three nodes)

 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
... ...


But with Wien2k_16, I have

 ORB   END
 ORB   END
 ORB   END 

Re: [Wien] DOS calculation for GGA+U+SO is still incorrect.

[Guo-ping Zhang]

Dear Peter,

Thank you very much for your help!

(Upon your request, I post this to the mailing list.)

Your suggestion (when running DOS for +U calculation I have to use x
lapw2 -qtl -p -up/dn -orb -so, followed by x tera -up/dn) solved my 
problem.


I have two followup questions.

(1) Are GGA+U+SO results in Wien2k_13 trustworth?  Or just the
calculation for DOS is incorrect, not the actual results such as spin
moment, optical properties, total energies?

I noticed that although Wien2k_13 (I am using) and Wien2k_16 give the
same peak position (energy) for 4F states, the shapes of DOS differ.

5D states are not affected by this since U is affed to 4F only, as 
expected.



(2) I did notice a strange behavior with +U calculation.

Using Wien2k_13, after the second iteration, the output on the
terminal looks like this (suppose that I have three nodes)

 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
... ...


But with Wien2k_16, I have

 ORB   END
 ORB   END
 ORB   END 

Re: [Wien] DOS of slab

[Laurence Marks]

One small point: for a vast number of chemical properties the surface
DOS is all that matters.

I have often thought that being able to project properties onto some
volume "better" than the RMT would be a useful addition, but never
found the time or need for it. I know aim has an undocumented option
DIPO which calculates dipoles in the Bader volume. Maybe a good
project for someone.

N.B., I don't know if w2w can be used to interface to other ways to
extract this information -- if so a comment from someone who knows
would be useful.

On Mon, May 8, 2017 at 7:08 AM, pieper  wrote:
> Well, the colleague 'desires to obtain the DOS of the just top
> monolayer'.
>
> He (or she) might dodge your "philosophical" question of what space is
> occupied by the topmost layer since the DOS is, after all, not a volume
> density but an energy density. Even if he solves all your questions and
> specifies what space qualifies as topmost layer he still has to decide
> which states contribute how much. Counting electrons in that volume does
> not solve the problem as stated. For example, what about the unoccupied
> DOS above EFermi?
>
> The no less "philosophical" question then is to specify which states he
> wants to give the honor of being part of team 'topmost layer' - then to
> project on them.
>
> And my best wishes for the most difficult part: convince his audience
> that the choice is convincing for the point to be made. ;-)
>
> Martin Pieper
>
>
> Am 08.05.2017 08:29, schrieb Fecher, Gerhard:
>> This might give rise to a "philosophical" question: What is the space
>> ocupied by the topmost layer ?
>>
>> To use the DOS of the atoms in the "topmost" layer will neglect the
>> interstitial between the atoms, that is, the DOS will be not the one
>> of the complete
>> "topmost" layer but only the one inside the MT spheres around the
>> atoms that are defined to be in a selected layer.
>> (Note, already for bulk materials, the total DOS is not the sum of the
>> atomic DOSs)
>> However, to what layer does the interstitial belong ? What if the
>> surface is buckled ?
>> And further, is the vacuum part of the "topmost" layer or not ?
>>
>> I wonder whether the Critic 2 code of the Oviedo Group in Spain can
>> help by using a Baader analysis,
>> and to calculate the DOS inside of the space filling basins instead of
>> spheres.
>> This might improve the situation but still leaves some questions open.
>>
>> 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: Donnerstag, 4. Mai 2017 10:22
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] DOS of slab
>>
>> Assuming that you meant this to be a question, and that nobody answered
>> up to now: If you want a plot of some partial DOS for a bulk crystal,
>> you select an atom in the unit cell and possibly some orbital. Now you
>> want to calculate the partial DOS of the topmost layer ... did you try
>> (to understand) what happens if you select the atom(s) in your topmost
>> layer?
>>
>>
>> Am 29.04.2017 08:15, schrieb emami seyyed amir abbas:
>>> Dear users.
>>>
>>> I am trying to calculate the electronic and magnetic properties of a
>>> thin film. I created a slab of 5 monolayer and run the scf. I desire
>>> to obtain the DOS of the just  top monolayer but there is no option in
>>> DOS program for this task. In DOS program i can plot DOS just for
>>> specific atom not layer.
>>>
>>> best regards.
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=ic-hpHf1RUMz5J0YQIG0dX4PaCuv6nymLe5b5QlYNZ8&s=cQvQs2m-qwotmcQuytsK0BSJeqr9G96F5fWucCAPlqM&e=
>>> SEA

Re: [Wien] DOS of slab

[pieper]

Well, the colleague 'desires to obtain the DOS of the just top 
monolayer'.


He (or she) might dodge your "philosophical" question of what space is 
occupied by the topmost layer since the DOS is, after all, not a volume 
density but an energy density. Even if he solves all your questions and 
specifies what space qualifies as topmost layer he still has to decide 
which states contribute how much. Counting electrons in that volume does 
not solve the problem as stated. For example, what about the unoccupied 
DOS above EFermi?


The no less "philosophical" question then is to specify which states he 
wants to give the honor of being part of team 'topmost layer' - then to 
project on them.


And my best wishes for the most difficult part: convince his audience 
that the choice is convincing for the point to be made. ;-)


Martin Pieper


Am 08.05.2017 08:29, schrieb Fecher, Gerhard:

This might give rise to a "philosophical" question: What is the space
ocupied by the topmost layer ?

To use the DOS of the atoms in the "topmost" layer will neglect the
interstitial between the atoms, that is, the DOS will be not the one
of the complete
"topmost" layer but only the one inside the MT spheres around the
atoms that are defined to be in a selected layer.
(Note, already for bulk materials, the total DOS is not the sum of the
atomic DOSs)
However, to what layer does the interstitial belong ? What if the
surface is buckled ?
And further, is the vacuum part of the "topmost" layer or not ?

I wonder whether the Critic 2 code of the Oviedo Group in Spain can
help by using a Baader analysis,
and to calculate the DOS inside of the space filling basins instead of 
spheres.

This might improve the situation but still leaves some questions open.

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: Donnerstag, 4. Mai 2017 10:22
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS of slab

Assuming that you meant this to be a question, and that nobody answered
up to now: If you want a plot of some partial DOS for a bulk crystal,
you select an atom in the unit cell and possibly some orbital. Now you
want to calculate the partial DOS of the topmost layer ... did you try
(to understand) what happens if you select the atom(s) in your topmost
layer?


Am 29.04.2017 08:15, schrieb emami seyyed amir abbas:

Dear users.

I am trying to calculate the electronic and magnetic properties of a
thin film. I created a slab of 5 monolayer and run the scf. I desire
to obtain the DOS of the just  top monolayer but there is no option in
DOS program for this task. In DOS program i can plot DOS just for
specific atom not layer.

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



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



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Re: [Wien] DOS of slab

[Fecher, Gerhard]

This might give rise to a "philosophical" question: What is the space ocupied 
by the topmost layer ?

To use the DOS of the atoms in the "topmost" layer will neglect the 
interstitial between the atoms, that is, the DOS will be not the one of the 
complete
"topmost" layer but only the one inside the MT spheres around the atoms that 
are defined to be in a selected layer. 
(Note, already for bulk materials, the total DOS is not the sum of the atomic 
DOSs)
However, to what layer does the interstitial belong ? What if the surface is 
buckled ?
And further, is the vacuum part of the "topmost" layer or not ?

I wonder whether the Critic 2 code of the Oviedo Group in Spain can help by 
using a Baader analysis, 
and to calculate the DOS inside of the space filling basins instead of spheres.
This might improve the situation but still leaves some questions open.

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: Donnerstag, 4. Mai 2017 10:22
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS of slab

Assuming that you meant this to be a question, and that nobody answered
up to now: If you want a plot of some partial DOS for a bulk crystal,
you select an atom in the unit cell and possibly some orbital. Now you
want to calculate the partial DOS of the topmost layer ... did you try
(to understand) what happens if you select the atom(s) in your topmost
layer?


Am 29.04.2017 08:15, schrieb emami seyyed amir abbas:
> Dear users.
>
> I am trying to calculate the electronic and magnetic properties of a
> thin film. I created a slab of 5 monolayer and run the scf. I desire
> to obtain the DOS of the just  top monolayer but there is no option in
> DOS program for this task. In DOS program i can plot DOS just for
> specific atom not layer.
>
> best regards.
> ___
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---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564



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Re: [Wien] DOS of slab

[pieper]

Assuming that you meant this to be a question, and that nobody answered 
up to now: If you want a plot of some partial DOS for a bulk crystal, 
you select an atom in the unit cell and possibly some orbital. Now you 
want to calculate the partial DOS of the topmost layer ... did you try 
(to understand) what happens if you select the atom(s) in your topmost 
layer?



Am 29.04.2017 08:15, schrieb emami seyyed amir abbas:

Dear users.

I am trying to calculate the electronic and magnetic properties of a
thin film. I created a slab of 5 monolayer and run the scf. I desire
to obtain the DOS of the just  top monolayer but there is no option in
DOS program for this task. In DOS program i can plot DOS just for
specific atom not layer.

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



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[Wien] DOS of slab

[emami seyyed amir abbas]

Dear users.

I am trying to calculate the electronic and magnetic properties of a thin film. 
I created a slab of 5 monolayer and run the scf. I desire to obtain the DOS of 
the just  top monolayer but there is no option in DOS program for this task. In 
DOS program i can plot DOS just for specific atom not layer.

best regards.

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Re: [Wien] dos-band-plot together

[Gavin Abo]

There should be multiple ways to do that.  For example:

(a) Copy and paste the separate plots side by side in Microsoft PowerPoint.

(b) Plot the data as a Horizontal 2 Panel Graph in Origin [ 
http://www.originlab.com/doc/Origin-Help/Horizontal-2-Panel-Graph ].  
That likely can be done using Origin's import feature [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15255.html 
] or KonvBand and KonvDOS [ http://www.fzu.cz/~knizek/kalvados/index.html ].


(c) I think JPlot can output SVG image files [ 
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ ].  You could 
try displaying the images side by side using SVG [ 
http://stackoverflow.com/questions/42885124/how-to-position-two-images-side-by-side-in-svg 
, http://www.w3.org/TR/SVG/ ] or using HTML [ 
https://www.youtube.com/watch?v=QqIFDUpyruI , 
https://www.w3schools.com/html/html_images.asp ].


(d) Write your own code from nothing to do that.

(e) Find an existing code or program and modify it or configure it to do 
that.


 Gnuplot:
http://scelementary.com/2015/03/26/electronic-structure-of-solids-with-nwchem.html
 http://jdftx.org/DensityOfStates.html

 xmgrace:
 https://github.com/ahmadubuntu/aims_DosBand

 Python (with pymatgen and matplotlib):
 https://plot.ly/ipython-notebooks/density-of-states/

On 4/25/2017 4:01 AM, Subrata Jana wrote:

Dear Wien2k Users,
Is there any way to plot DOS and Band structure side by side ? Wien2k 
generates DOS and Band structure separately.


Sincerely,
Subrata Jana

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[Wien] dos-band-plot together

[Subrata Jana]

Dear Wien2k Users,
Is there any way to plot DOS and Band structure side by side ? Wien2k
generates DOS and Band structure separately.

Sincerely,
Subrata Jana
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Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

[Peter Blaha]

In a normal runsp calculation, the sequence of program steps is:

x lapw1 -up # creates vectorup and energyup
x lapw1 -dn # vectordn energydn
x lapw2 -up # calculates EF from energy up/dn and clmvalup
x lapw2 -dn # clmvaldn

After an scf cycle, you thus still have "valid" enrgyup/dn and 
vectorup/dn files, thus can run:   x lapw2 -up/dn -qtl


in runfsm we have:

x lapw1 -up
cp energyup energydn 
x lapw2 -up # with a larger NE in case.in2 file  (cp in2up in2)
x lapw1 -dn
cp energydn energyup
x lapw2 -dn # with a smaller NE (cp case.in2dn case.in2)

This gives of course 2 different EF. Small correction of what L.Marks 
said: It is true, that a FSM calculation does NOT give you a true fixed 
point solution, except: you can interpret the difference in EF-up - dn
as a magnetic field, and thus the solution with a fixed moment of M=xx 
is a solution with an magnetic field of delta-EF. (Note, in most of your 
cases when far away from a scf-solution and without metamagnetic 
transitions), the field would be unphysical and really huge (several 
1000 Tesla).


From the above sequence it should now also be clear what you have to 
for the qtls:


x lapw2 -dn -qtl   is fine (since you still have the correct 
energy/vector/in2 files .


x lapw1 -up
cp case.energyup case.energydn
cp case.in2up case.in2
x lapw2 -up -qtl

--
For the DOS:   x tetra -up/dn

Plotting the DOS in Ry is fine.

Plotting both up and dn DOS in eV in one plot is "wrong", since the 
energy scale (0 eV = EF) corresponds to two different absolute energies 
(EF) and thus one should shift up vs dn-DOS by delta-EF !!



Am 21.05.2016 um 06:35 schrieb Laurence Marks:

I believe the problem here is that you have misunderstood the role of
fixed spin moment calculations.

In some cases there may be more than one fixed-point for a spin
polarized calculator, i.e. two or more local minima with different
spins. It can be useful to try and force a particular spin state, for
instance to see if it is stable. The FSM code does this by controlling
the relative number of up/dn electrons. For instance, with -m 8 there
are always 8 more electrons in the up levels than the down, the Fermi
level is not the same for the up/dn states.

The FSM code only gets you close to a possible spin state, it does not
yield a true fixed point. After doing the FSM calculation in all cases I
can think of you need to remove the case.broyd* files and use runsp
again. It may stabilize to a moment of 8, or it may not. You can't tell
the electrons what to do!

If you want to look at what the FSM calculation did, ignoring that it is
not representative of anything, you have to do some tricks. Depending
upon the current state of your directory you may have files case.in2up,
case.in2dn and case.in2_fsm. The last one has the right number of
valence electrons, similar to when you had when you did a straight runsp
(and saved the results I hope). The in2up file will have 8 more, and
in2dn 8 less. You will need to look at the csh script runfsm and see
what it actually does for a normal lapw2, and then adapt this by hand
adding -qtl. (I don't have the script handy.) I do not think there is a
simple script in Wien2k to do this.

---
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
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent

Co-Editor, Acta Cryst A


On May 20, 2016 22:46, "saurabh singh" mailto:saurabhiitma...@gmail.com>> wrote:

Dear All users,

Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation.
The similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
 but there is no answer given for that.
In our case I do the LDA+U calculation I do follow the following
step before calculating DOS
1. init_lapw
2.runsp_lapw  -cc 0.0001
3. runsp_lapw -orb -cc 0.0001
4. runfsm_lapw -orb -m 8 -cc 0.0001

I get total spin magnetic moment in unit cell 8.0001 μ_B.  I do
follow the instruction of user manual where it is recommended that
one should run x lapw1 -orb -up before calculating the DOS. So i did
it then i executed following command
x lapw2 -qtl -up
configure_init_lapw
x tetra -up

the above three command with dn. I calculated total DOS in present
case. The problem I faced that

1. As per the manual "only case.vectordn is ok, but case.vectorup is
NOT the proper up-spin vector and MUST NOT be used for the
calculations of QTLs (and DOS). It must be regenerated by x lapw1
-up ". Its ok then why if I calculate first the dos for dn spin a

Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

[Laurence Marks]

I believe the problem here is that you have misunderstood the role of fixed
spin moment calculations.

In some cases there may be more than one fixed-point for a spin polarized
calculator, i.e. two or more local minima with different spins. It can be
useful to try and force a particular spin state, for instance to see if it
is stable. The FSM code does this by controlling the relative number of
up/dn electrons. For instance, with -m 8 there are always 8 more electrons
in the up levels than the down, the Fermi level is not the same for the
up/dn states.

The FSM code only gets you close to a possible spin state, it does not
yield a true fixed point. After doing the FSM calculation in all cases I
can think of you need to remove the case.broyd* files and use runsp again.
It may stabilize to a moment of 8, or it may not. You can't tell the
electrons what to do!

If you want to look at what the FSM calculation did, ignoring that it is
not representative of anything, you have to do some tricks. Depending upon
the current state of your directory you may have files case.in2up,
case.in2dn and case.in2_fsm. The last one has the right number of valence
electrons, similar to when you had when you did a straight runsp (and saved
the results I hope). The in2up file will have 8 more, and in2dn 8 less. You
will need to look at the csh script runfsm and see what it actually does
for a normal lapw2, and then adapt this by hand adding -qtl. (I don't have
the script handy.) I do not think there is a simple script in Wien2k to do
this.

---
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
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On May 20, 2016 22:46, "saurabh singh"  wrote:

> Dear All users,
>
> Hope many people have faced similar problem in fixed spin moment DOS
> calculations
> I found problem in calculating DOS in fixed spin moment calculation. The
> similar question asked long before
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
>  but there is no answer given for that.
> In our case I do the LDA+U calculation I do follow the following step
> before calculating DOS
> 1. init_lapw
> 2.runsp_lapw  -cc 0.0001
> 3. runsp_lapw -orb -cc 0.0001
> 4. runfsm_lapw -orb -m 8 -cc 0.0001
>
> I get total spin magnetic moment in unit cell 8.0001 μB.  I do follow the
> instruction of user manual where it is recommended that one should run x
> lapw1 -orb -up before calculating the DOS. So i did it then i executed
> following command
> x lapw2 -qtl -up
> configure_init_lapw
> x tetra -up
>
> the above three command with dn. I calculated total DOS in present case.
> The problem I faced that
>
> 1. As per the manual "only case.vectordn is ok, but case.vectorup is NOT
> the proper up-spin vector and MUST NOT be used for the calculations of QTLs
> (and DOS). It must be regenerated by x lapw1 -up ". Its ok then why if I
> calculate first the dos for dn spin and then follow the required correction
> of case.vectorup by running the x lapw1 -up command it gives two different
> fermi level in qtlup and qtldn file. This is done by the following steps :
> After SCF convergence
> x lapw2 -qtl -dn
> configure_init_lapw
> x tetra -dn
> x lapw1 -orb -up
> x lapw2 -qtl -up
> x tetra -up
>
> I also integrated DOS (case.dosevup/dn) for up and dn spin and found the
> difference in the integrated value at Fermi level (0 eV) is  nearly 3.07.
> If the above steps is right it should be nearly 8
> 2. If I follow the following steps
> x lapw1 -orb -up
> x lapw2 -qtl -up
> configure_init_lapw
> x tetra -up
> x lapw2 -qtl -dn
> x tetra -dn
>
> Then I got same Fermi level in both the qtlup and qtldn file. But again
> the difference at  Fermi level (i.e. 0 eV) in integrated value of up and
> down spin DOS is nearly 6.13, where as it should be nearly 8.
>
> I do not understand why this is happening. Can any one give the proper
> steps of finding the DOS for the fixed spin moment calculation. Where I am
> doing the mistakes or which procedure followed by me is wrong. I will be
> very grateful to you.
>
>
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[Wien] DOS plots for fixed spin moment LDA+U calculations

[saurabh singh]

Dear All users,

Hope many people have faced similar problem in fixed spin moment DOS
calculations
I found problem in calculating DOS in fixed spin moment calculation. The
similar question asked long before
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html
 but there is no answer given for that.
In our case I do the LDA+U calculation I do follow the following step
before calculating DOS
1. init_lapw
2.runsp_lapw  -cc 0.0001
3. runsp_lapw -orb -cc 0.0001
4. runfsm_lapw -orb -m 8 -cc 0.0001

I get total spin magnetic moment in unit cell 8.0001 μB.  I do follow the
instruction of user manual where it is recommended that one should run x
lapw1 -orb -up before calculating the DOS. So i did it then i executed
following command
x lapw2 -qtl -up
configure_init_lapw
x tetra -up

the above three command with dn. I calculated total DOS in present case.
The problem I faced that

1. As per the manual "only case.vectordn is ok, but case.vectorup is NOT
the proper up-spin vector and MUST NOT be used for the calculations of QTLs
(and DOS). It must be regenerated by x lapw1 -up ". Its ok then why if I
calculate first the dos for dn spin and then follow the required correction
of case.vectorup by running the x lapw1 -up command it gives two different
fermi level in qtlup and qtldn file. This is done by the following steps :
After SCF convergence
x lapw2 -qtl -dn
configure_init_lapw
x tetra -dn
x lapw1 -orb -up
x lapw2 -qtl -up
x tetra -up

I also integrated DOS (case.dosevup/dn) for up and dn spin and found the
difference in the integrated value at Fermi level (0 eV) is  nearly 3.07.
If the above steps is right it should be nearly 8
2. If I follow the following steps
x lapw1 -orb -up
x lapw2 -qtl -up
configure_init_lapw
x tetra -up
x lapw2 -qtl -dn
x tetra -dn

Then I got same Fermi level in both the qtlup and qtldn file. But again the
difference at  Fermi level (i.e. 0 eV) in integrated value of up and down
spin DOS is nearly 6.13, where as it should be nearly 8.

I do not understand why this is happening. Can any one give the proper
steps of finding the DOS for the fixed spin moment calculation. Where I am
doing the mistakes or which procedure followed by me is wrong. I will be
very grateful to you.
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Re: [Wien] DOS spin polarized in WIEN2k-14.2

[Peter Blaha]

Thank's for the report.

I guess a problem can only occur, when you select a negative number for 
the upper energy of the DOS (calculated by tetra and specified in case.int).


Anyway, I changed these EE variables to -9.d0 to remove this 
(unlikely) problem.


Regards

On 03/19/2015 05:57 AM, Gavin Abo wrote:

I think that I can confirm this problem in WIEN2k 14.2 and probably
older versions too. It seems to happen when ymax is left as an empty
field.  I think the problem comes from how the fmax program (fmax.f in
SRC_trig) tries to find ymax.  On line 21 in fmax.f, it seems like it
wants to loop from the minimum to maximum x value (i.e., energy) and
check y values (i.e., DOS values) to see if it is ymax.  However, since
the ee variable is set to 0, it probably never starts at the minimum x
value where ymax might exist.  A quick, but possibly sloppy, fix would
probably be to set the ee variable to a large negative energy value
(like -99).

A similar problem might also exist for Pinver.f in SRC_trig, which it
looks like is used to find ymin when plotting both spins at once with
neg spin-dn.

On 3/18/2015 5:48 PM, delamora wrote:

Dear Professor Blaha,
 I did not answer your mail since you put an earlier date, 20
oct 2014, and I did not see it.

 I do not know what is happening to my WIEN2k, here is the Fe3O4
DOS-Fe3O4-up   "Do you want to plot both spins at once: YES   with neg
spin-dn DOS: YES"
DOS-Fe3O4-up-dn   "Do you want to plot both spins at once: YES   with
neg spin-dn DOS: NO"

DOS-Fe3O4  I edit ":dos2"

De: wien-boun...@zeus.theochem.tuwien.ac.at
 en nombre de Peter Blaha

Enviado: lunes, 20 de octubre de 2014 02:39 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2

I cannot verify this, neither using w2web or on the command line using
dosplot2.


If you have empty fields for xmin/max and ymin/max is scales
automatically.

For dosplot2 there is adosplot.ini   file which is used by default
if it is present (dosplot2 -h)


On 10/19/2014 05:00 PM, delamora wrote:

Dear WIEN2k users;

  I am using the 14.2 version and I am doing spin polarized
calculation and when I want to plot


'simple' DOS (without 'both spins at once')

  I get a plot with the energy axis limits normal, but the DOS axis
is [0:1]


both spins DOS (without neg spin-dn DOS)

  it is 'the same' that is, the same limits, and both plots, up
and dn, are shown


both spins DOS with neg spin-dn DOS

  I get both axes, energy and DOS with [-1:1], and the the DOS-dn is
not shown.


Now, if I edit the ':dos2' everything is OK.

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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.atWIEN2k: http://www.wien2k.at
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Re: [Wien] DOS spin polarized in WIEN2k-14.2

[Gavin Abo]

I think that I can confirm this problem in WIEN2k 14.2 and probably 
older versions too. It seems to happen when ymax is left as an empty 
field.  I think the problem comes from how the fmax program (fmax.f in 
SRC_trig) tries to find ymax.  On line 21 in fmax.f, it seems like it 
wants to loop from the minimum to maximum x value (i.e., energy) and 
check y values (i.e., DOS values) to see if it is ymax.  However, since 
the ee variable is set to 0, it probably never starts at the minimum x 
value where ymax might exist.  A quick, but possibly sloppy, fix would 
probably be to set the ee variable to a large negative energy value 
(like -99).


A similar problem might also exist for Pinver.f in SRC_trig, which it 
looks like is used to find ymin when plotting both spins at once with 
neg spin-dn.


On 3/18/2015 5:48 PM, delamora wrote:

Dear Professor Blaha,
 I did not answer your mail since you put an earlier date, 20 oct 2014, 
and I did not see it.

 I do not know what is happening to my WIEN2k, here is the Fe3O4
DOS-Fe3O4-up   "Do you want to plot both spins at once: YES   with neg spin-dn DOS: 
YES"
DOS-Fe3O4-up-dn   "Do you want to plot both spins at once: YES   with neg spin-dn 
DOS: NO"

DOS-Fe3O4  I edit ":dos2"

De: wien-boun...@zeus.theochem.tuwien.ac.at  
en nombre de Peter Blaha 
Enviado: lunes, 20 de octubre de 2014 02:39 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2

I cannot verify this, neither using w2web or on the command line using
dosplot2.


If you have empty fields for xmin/max and ymin/max is scales automatically.

For dosplot2 there is adosplot.ini   file which is used by default
if it is present (dosplot2 -h)


On 10/19/2014 05:00 PM, delamora wrote:

Dear WIEN2k users;

  I am using the 14.2 version and I am doing spin polarized
calculation and when I want to plot


'simple' DOS (without 'both spins at once')

  I get a plot with the energy axis limits normal, but the DOS axis
is [0:1]


both spins DOS (without neg spin-dn DOS)

  it is 'the same' that is, the same limits, and both plots, up
and dn, are shown


both spins DOS with neg spin-dn DOS

  I get both axes, energy and DOS with [-1:1], and the the DOS-dn is
not shown.


Now, if I edit the ':dos2' everything is OK.

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Re: [Wien] DOS spin polarized in WIEN2k-14.2

[delamora]

Dear Professor Blaha,
I do not know what I did, I moved to WIEN2k 11, then to 14.2 again and 
now it seems to be working fine!
Thank your time and sorry for the trouble!!!

Pablo de la Mora


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de delamora 

Enviado: miércoles, 18 de marzo de 2015 05:48 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2

Dear Professor Blaha,
I did not answer your mail since you put an earlier date, 20 oct 2014, 
and I did not see it.

I do not know what is happening to my WIEN2k, here is the Fe3O4
DOS-Fe3O4-up   "Do you want to plot both spins at once: YES   with neg spin-dn 
DOS: YES"
DOS-Fe3O4-up-dn   "Do you want to plot both spins at once: YES   with neg 
spin-dn DOS: NO"

DOS-Fe3O4  I edit ":dos2"

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Peter Blaha 

Enviado: lunes, 20 de octubre de 2014 02:39 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2

I cannot verify this, neither using w2web or on the command line using
dosplot2.


If you have empty fields for xmin/max and ymin/max is scales automatically.

For dosplot2 there is adosplot.ini   file which is used by default
if it is present (dosplot2 -h)


On 10/19/2014 05:00 PM, delamora wrote:
> Dear WIEN2k users;
>
>  I am using the 14.2 version and I am doing spin polarized
> calculation and when I want to plot
>
>
> 'simple' DOS (without 'both spins at once')
>
>  I get a plot with the energy axis limits normal, but the DOS axis
> is [0:1]
>
>
> both spins DOS (without neg spin-dn DOS)
>
>  it is 'the same' that is, the same limits, and both plots, up
> and dn, are shown
>
>
> both spins DOS with neg spin-dn DOS
>
>  I get both axes, energy and DOS with [-1:1], and the the DOS-dn is
> not shown.
>
>
> Now, if I edit the ':dos2' everything is OK.
>
>
>
> ___
> Wien mailing list
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> 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
--
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/staff/tc_group_e.php
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DOS-Pd-good.pdf
Description: DOS-Pd-good.pdf
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Re: [Wien] DOS spin polarized in WIEN2k-14.2

[delamora]

Dear Professor Blaha,
I did not answer your mail since you put an earlier date, 20 oct 2014, 
and I did not see it.

I do not know what is happening to my WIEN2k, here is the Fe3O4
DOS-Fe3O4-up   "Do you want to plot both spins at once: YES   with neg spin-dn 
DOS: YES"
DOS-Fe3O4-up-dn   "Do you want to plot both spins at once: YES   with neg 
spin-dn DOS: NO"

DOS-Fe3O4  I edit ":dos2"

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Peter Blaha 

Enviado: lunes, 20 de octubre de 2014 02:39 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DOS spin polarized in WIEN2k-14.2

I cannot verify this, neither using w2web or on the command line using
dosplot2.


If you have empty fields for xmin/max and ymin/max is scales automatically.

For dosplot2 there is adosplot.ini   file which is used by default
if it is present (dosplot2 -h)


On 10/19/2014 05:00 PM, delamora wrote:
> Dear WIEN2k users;
>
>  I am using the 14.2 version and I am doing spin polarized
> calculation and when I want to plot
>
>
> 'simple' DOS (without 'both spins at once')
>
>  I get a plot with the energy axis limits normal, but the DOS axis
> is [0:1]
>
>
> both spins DOS (without neg spin-dn DOS)
>
>  it is 'the same' that is, the same limits, and both plots, up
> and dn, are shown
>
>
> both spins DOS with neg spin-dn DOS
>
>  I get both axes, energy and DOS with [-1:1], and the the DOS-dn is
> not shown.
>
>
> Now, if I edit the ':dos2' everything is OK.
>
>
>
> ___
> 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
>

--

   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/staff/tc_group_e.php
--
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DOS-Fe3O4-up-dn.pdf
Description: DOS-Fe3O4-up-dn.pdf


DOS-Fe3O4-up.pdf
Description: DOS-Fe3O4-up.pdf


DOS-Fe3O4.pdf
Description: DOS-Fe3O4.pdf
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[Wien] DOS plot

[delamora]

Dear WIEN2k community,
I am using WIEN2k 14.2 
When I am plotting the DOS and I do not chose the y range and I choose
Do you want to plot both spins at once: 'n' with neg spin-dn 
DOS: 'n'
then the 'y' range is:0:1

Do you want to plot both spins at once: 'y' with neg spin-dn 
DOS: 'n'
then the 'y' range is:0:1 and both 'up' and 'dn' spins are shown


Do you want to plot both spins at once: 'y' with neg spin-dn 
DOS: 'y'
then the 'y' range is:-1:1 and ONLY 'up' spin is shown


In earlier versions the 'x' and 'y' ranges would be set automatically 
and the 'up' and 'dn' would show correctly.

Yours

Pablo de la Mora
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Re: [Wien] [wien] DOS-SO

[Mohammed Abujafar]

Dear Gavin,You are right.It has been done without errors.Thank you very much 
for your answer.With best regardsMohammed
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Re: [Wien] DOS-SO

[Gavin Abo]

Most likely, you need to do the "x lapw1 [-up | -dn]" steps shown in 
w2web before running "x lapw2 -qtl [-up | -dn] -so" [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html 
].


On 10/26/2014 5:18 PM, Mohammed Abujafar wrote:

Dear WIEN2k Users,
I have calculated the band structure &  electron charge density  with 
spin orbit coupling(SOC)  for ScN compound in RS structure without 
errors.When I calculate the DOS with SOC, I got the following:

 FERMI - Error
0.045u 0.002s 0:00.04 100.0%0+0k 0+40io 0pf+0w
How can I fix it ?
Thanks a lot for your help.
Mohammed


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[Wien] DOS-SO

[Mohammed Abujafar]

Dear WIEN2k Users,I have calculated the band structure &  electron charge 
density  with spin orbit coupling(SOC)  for ScN compound in RS structure 
without errors.When I calculate the DOS with SOC, I got the following: FERMI - 
Error0.045u 0.002s 0:00.04 100.0% 0+0k 0+40io 0pf+0wHow can I fix it ?Thanks a 
lot for your help.Mohammed
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Re: [Wien] DOS spin polarized in WIEN2k-14.2

[Peter Blaha]

I cannot verify this, neither using w2web or on the command line using 
dosplot2.



If you have empty fields for xmin/max and ymin/max is scales automatically.

For dosplot2 there is adosplot.ini   file which is used by default 
if it is present (dosplot2 -h)



On 10/19/2014 05:00 PM, delamora wrote:

Dear WIEN2k users;

 I am using the 14.2 version and I am doing spin polarized
calculation and when I want to plot


'simple' DOS (without 'both spins at once')

 I get a plot with the energy axis limits normal, but the DOS axis
is [0:1]


both spins DOS (without neg spin-dn DOS)

 it is 'the same' that is, the same limits, and both plots, up
and dn, are shown


both spins DOS with neg spin-dn DOS

 I get both axes, energy and DOS with [-1:1], and the the DOS-dn is
not shown.


Now, if I edit the ':dos2' everything is OK.



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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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] DOS spin polarized in WIEN2k-14.2

[delamora]

I forgot to say that I used the intel 11.1 compiler


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de delamora 

Enviado: domingo, 19 de octubre de 2014 10:00 a.m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] DOS spin polarized in WIEN2k-14.2


Dear WIEN2k users;

I am using the 14.2 version and I am doing spin polarized calculation and 
when I want to plot


'simple' DOS (without 'both spins at once')

I get a plot with the energy axis limits normal, but the DOS axis is [0:1]


both spins DOS (without neg spin-dn DOS)

it is 'the same' that is, the same limits, and both plots, up and dn, are 
shown


both spins DOS with neg spin-dn DOS

I get both axes, energy and DOS with [-1:1], and the the DOS-dn is not 
shown.


Now, if I edit the ':dos2' everything is OK.
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[Wien] DOS spin polarized in WIEN2k-14.2

[delamora]

Dear WIEN2k users;

I am using the 14.2 version and I am doing spin polarized calculation and 
when I want to plot


'simple' DOS (without 'both spins at once')

I get a plot with the energy axis limits normal, but the DOS axis is [0:1]


both spins DOS (without neg spin-dn DOS)

it is 'the same' that is, the same limits, and both plots, up and dn, are 
shown


both spins DOS with neg spin-dn DOS

I get both axes, energy and DOS with [-1:1], and the the DOS-dn is not 
shown.


Now, if I edit the ':dos2' everything is OK.


897390-780.pdf
Description: 897390-780.pdf
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Re: [Wien] DOS

[Oliver Albertini]

This may have to do with the atom's multiplicity, see:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html

Excerpts from Hosein Khani's message of 2014-10-02 17:13:45 -0400:
> After plotting DOS for orbitals totally and partially (for instance total
> d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum
> of partial DOS! Could you please tell me the reason?
> 
> Yours
> Hosein

-- 
Sincerely, 

Oliver Albertini
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[Wien] DOS

[Hosein Khani]

After plotting DOS for orbitals totally and partially (for instance total
d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum
of partial DOS! Could you please tell me the reason?

Yours
Hosein
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Re: [Wien] dos of bcc iron

[ding]

Dear delamora
I have increase the emax in case.in1,and it works! thank you!‍

‍



-- Original --
From:  "delamora";;
Date:  Fri, Jul 25, 2014 04:10 AM
To:  "A Mailing list for WIEN2k users"; 

Subject:  Re: [Wien] dos of bcc iron



 
Sometimes you have to increase the emax in case.in1
 
 
K-VECTORS FROM UNIT:4   -7.0  ***2.5***13   red emin/emax/nband
 
  
 De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de ding 
 Enviado: jueves, 24 de julio de 2014 03:54 a.m.
 Para: wien2klist
 Asunto: [Wien] dos of bcc iron  
 
 Dear all  I am calculating the density of states of the bcc iron, the lattice 
parameter is 5.416902 Bohr, the space group is NO. 229, the problem I 
encoutered is that when calculating the density of states, the plotted range of 
energy is alway less than the Fermi  level, ‍
 I see in the case.int file that the Emax is lager than the Fermi level, could 
someone help me to see why the plotted range of energy is  less than the Fermi 
level? ‍
 Thanks a lot
 Mingcui 
 Tongji universigy China___
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Re: [Wien] dos of bcc iron

[delamora]

Sometimes you have to increase the emax in case.in1

K-VECTORS FROM UNIT:4   -7.0  ***2.5***13   red emin/emax/nband


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de ding 
Enviado: jueves, 24 de julio de 2014 03:54 a.m.
Para: wien2klist
Asunto: [Wien] dos of bcc iron

Dear all
 I am calculating the density of states of the bcc iron, the lattice parameter 
is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that 
when calculating the density of states, the plotted range of energy is alway 
less than the Fermi level, ?
I see in the case.int file that the Emax is lager than the Fermi level, could 
someone help me to see why the plotted range of energy is  less than the Fermi 
level? ?
Thanks a lot
Mingcui
Tongji universigy China
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[Wien] dos of bcc iron

[ding]

Dear all I am calculating the density of states of the bcc iron, the lattice 
parameter is 5.416902 Bohr, the space group is NO. 229, the problem I 
encoutered is that when calculating the density of states, the plotted range of 
energy is alway less than the Fermi level, ‍
I see in the case.int file that the Emax is lager than the Fermi level, could 
someone help me to see why the plotted range of energy is  less than the Fermi 
level? ‍
Thanks a lot
Mingcui 
Tongji universigy China___
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Re: [Wien] DOS plot

[Rocquefelte]

Dear Zareii,

It will plot the ns partial DOS, i.e. all the s orbitals treated as 
valence and semicore-states, depending on the energy range you plot.
The difference between 3s and 4s states of Fe will be easy to do in 
terms of band energies.
For instance, looking at a old calculation I did on a compound 
containing iron, I have the following values in the scf file for the 
core state of Fe:


*:1S 002: 1S   -513.347233 Ry**
**:2S 002: 2S-59.249756 Ry*
:2PP002: 2P*   -50.954059 Ry
:2P 002: 2P-50.036455 Ry

Thus : E(1s) = -513.35 Ry and E(2s) = -59.25 Ry.

and for the semi-core and valence states :

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe
  OVERALL ENERGY PARAMETER IS0.3000
  OVERALL BASIS SET ON ATOM IS LAPW
*  E( 0)=0.3000**
** APW+lo**
**  E( 0)=   -5.9450   E(BOTTOM)=   -6.025 E(TOP)=   -5.865**
** LOCAL ORBITAL**
*  E( 1)=0.3000
 APW+lo
  E( 1)=   -3.4700   E(BOTTOM)=   -3.630   E(TOP)= -3.310
 LOCAL ORBITAL
  E( 2)=0.3700   E(BOTTOM)=   -0.090   E(TOP)= 0.830
 APW+lo

You see two linearization energies for the l = 0 states (ns states) of 
Fe, corresponding to:

E(3s) = -5.945 Ry
E(4s) = 0.3 Ry ... i.e. near the Fermi level.

In summary, when you plot a partial DOS you will plot the ns character 
contained inside an atomic sphere and the energy position will give you 
the information related to the exact nature of the orbital (1s, 2s, 3s 
or 4s).


Cheers

Xavier


Le 2/3/2014 5:57 PM, Mojtaba AlaviSadr (Zareii) a écrit :


Dear wien2k users

I have a question about "DOS". As known, during editing file "case.int 
" we chose "1" for "s" orbitals. Now I have a 
question as follows:


Suppose the elemental Iron (pure Fe) is our sample which has 4 
s-orbitals, /i.e./ 1s, 2s, 3s and 4s. If we chose E(cut-off) = -6 Ry, 
only 4s states will be considered as valence electrons. When we plot 
DOS for "Fe-s" states (chose "1" in file case.int ), 
the contribution of which state (1s, 2s, 3s and/or 4s) is shown in DOS 
figure? Does the contribution of 4s states are only shown or its DOS 
plot includes the contribution of all s orbitals?


Cloud you please help me with this problem?

Thank you,

Zareii



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[Wien] DOS plot

[Mojtaba AlaviSadr (Zareii)]

Dear wien2k users

I have a question about "DOS". As known, during editing file "case.int" we
chose "1" for "s" orbitals. Now I have a question as follows:

Suppose the elemental Iron (pure Fe) is our sample which has 4 s-orbitals,
*i.e.* 1s, 2s, 3s and 4s. If we chose E(cut-off) = -6 Ry, only 4s states
will be considered as valence electrons. When we plot DOS for "Fe-s" states
(chose "1" in file case.int), the contribution of which state (1s, 2s, 3s
and/or 4s) is shown in DOS figure? Does the contribution of 4s states are
only shown or its DOS plot includes the contribution of all s orbitals?





Cloud you please help me with this problem?

Thank you,

Zareii
___
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

[Peter Blaha]

Unfortunately I cannot help "out of the box".

In SRC_templates there are a couple of case.cf* files, giving you 
several examples of different splittings/couplings.


If you study these examples, it should be possible to create a special 
splitting.


Otherwise, maybe  QSPLIT=-1 should be sufficient for you and you can 
then add yourself the different m-contributions according to your 
intended "real" spherical harmonics dxz,dyz, , as they are +/- 
linear combinations of the complex "m"-contributions.



On 11/20/2013 02:23 PM, acta3...@chiba-u.jp wrote:

Dear Professor Blaha,

Thank you very much for your prompt reply, but it seems that
my previous question was not clear enough.

What I want to calculate is the SOC splitting in the t2g manifold,
rather than the SOC splitting in the five d orbitals.

This is usually done with Jeff, rather than J=L+s.
The basis functions can be written as
|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
and I want to calculate the PDOS projected onto these functions.

Looking at UG, I found that this cannot be done with the
standard option, but rather one has to write up the unitary
transformation matrix "by hand".
I therefore would like to know how to write up this matrix,
i.e., how to write the case.cf file, and then how to
calculate PDOS using this file.

I might overlook something in UG that tells us how to do this
in a standard option in WIEN2k.  If this is the case, which
is great!, I am very happy if you could let me know how to this.

Best regards,
Tatsuya Toriyama
Department of Physics
Chiba University
Japan.

- Original Message -

It is NOT necessary to use your own case.cf file.

There are standard options for case.inq to obtain the j1/2-3/2
Use QSPLIT=0 (or -1).

On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote:

Dear WIEN2k users,

I am intersted in materials with strong spin-orbit coupling and now
trying
to calculate the electronic structure of Sr2IrO4 without spin
polarization.

Using wien2k but without using wannier, I want to reproduce the PDOS
projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87

of

Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf




The mailing-list suggests the use of case.cf, so I am using the

files

case.struct, case.inso, case.cf, and case.inq attached below.
Using these files, I have done the following:

1. x qtl -so
2. emacs Sr2IrO4_I4mmm_undistorted.qtl
 line 6 is changed from
 JATOM  2  MULT= 1  ISPLIT= 6   projected DOS, user own unitary
transformation
 to
 JATOM  2  MULT= 1  ISPLIT= 6   tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,

j3/

2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
3. x tetra

However, the results did not agree with those of the above Reference.
For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2>

and

|Jeff=3/2,Jz=+3/2>.

The states of Jeff=3/2 and 1/2 are written as
|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)

I am wondering what is wrong

I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.

Thanks for your help.

--
Tatsuya Toriyama
Dept. of Phys.,
Japan, Chiba-univ.


--Sr2IrO4_I4mmm_undistorted.struct---
Sr2IrO4_I4mmm_undistorted
B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm
MODE OF CALC=RELA unit=bohr
7.314185  7.314185 24.063584 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.35308382
MULT= 2  ISPLIT=-2
-1: X=0. Y=0. Z=0.64691618
Sr NPT=  781  R0=0.1000 RMT=2.2700   Z: 38.0
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. Y=0. Z=0.
MULT= 1  ISPLIT=-2
Ir NPT=  781  R0=0.0500 RMT=2.   Z: 77.0
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=0.5000 Z=0.
MULT= 2  ISPLIT= 8
-3: X=0.5000 Y=0. Z=0.
O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0
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. Y=0. Z=0.16316250
MULT= 2  ISP

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

[Kim Kyoo]

Dear Tatsuya,
For l=2,  you will list 10 coefficient for each projection
-2+(R/I)   -1+   0+   1+   2+   -2--1- 0-1-2-(R/I :
real, imaginary ,  +/-  spin , -2~2 lz)

The phase factors for spherical harmonics in Wien2k is somehow different
from those of usual convention
I remember for t2g orbitals:

-2+,Re   -2+,Im   -1+,Re.   0
 1 2
dxy+= (   sqrt(2)/2   0.0000.0000.0000.000   0.000   0.000
   0.000  -sqrt(2)/20.000  ) (0.0 *10  => dn)
dyz+= (   0.000   0.000-sqrt(2)/2   0.0000.000   0.000
 sqrt(2)/20.000   0.000   0.000  ) (0.0 *10  => dn)
dzx+= (   0.000   0.000 sqrt(2)/2   0.0000.000   0.000
 sqrt(2)/20.000   0.000   0.000  ) (0.0 *10  => dn)
here + means spin up

Plz check them carefully by yourself, and combine them.
and Plz post it for us ;-)

best, Kyoo.


2013/11/20 

> Dear Professor Blaha,
>
> Thank you very much for your prompt reply, but it seems that
> my previous question was not clear enough.
>
> What I want to calculate is the SOC splitting in the t2g manifold,
> rather than the SOC splitting in the five d orbitals.
>
> This is usually done with Jeff, rather than J=L+s.
> The basis functions can be written as
> |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
> |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
> |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
> |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
> |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
> |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
> and I want to calculate the PDOS projected onto these functions.
>
> Looking at UG, I found that this cannot be done with the
> standard option, but rather one has to write up the unitary
> transformation matrix "by hand".
> I therefore would like to know how to write up this matrix,
> i.e., how to write the case.cf file, and then how to
> calculate PDOS using this file.
>
> I might overlook something in UG that tells us how to do this
> in a standard option in WIEN2k.  If this is the case, which
> is great!, I am very happy if you could let me know how to this.
>
> Best regards,
> Tatsuya Toriyama
> Department of Physics
> Chiba University
> Japan.
>
> - Original Message -
> > It is NOT necessary to use your own case.cf file.
> >
> > There are standard options for case.inq to obtain the j1/2-3/2
> > Use QSPLIT=0 (or -1).
> >
> > On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote:
> > > Dear WIEN2k users,
> > >
> > > I am intersted in materials with strong spin-orbit coupling and now
> > > trying
> > > to calculate the electronic structure of Sr2IrO4 without spin
> > > polarization.
> > >
> > > Using wien2k but without using wannier, I want to reproduce the PDOS
> > > projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87
> of
> > > Ref:
> http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf
>
> > >
> > > The mailing-list suggests the use of case.cf, so I am using the
> files
> > > case.struct, case.inso, case.cf, and case.inq attached below.
> > > Using these files, I have done the following:
> > >
> > > 1. x qtl -so
> > > 2. emacs Sr2IrO4_I4mmm_undistorted.qtl
> > > line 6 is changed from
> > > JATOM  2  MULT= 1  ISPLIT= 6   projected DOS, user own unitary
> > > transformation
> > > to
> > > JATOM  2  MULT= 1  ISPLIT= 6   tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,
> j3/
> > > 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
> > > 3. x tetra
> > >
> > > However, the results did not agree with those of the above Reference.
> > > For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2>
> and
> > > |Jeff=3/2,Jz=+3/2>.
> > >
> > > The states of Jeff=3/2 and 1/2 are written as
> > > |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > > |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > > |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
> > > |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
> > > |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
> > > |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
> > >
> > > I am wondering what is wrong
> > >
> > > I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.
> > >
> > > Thanks for your help.
> > >
> > > --
> > > Tatsuya Toriyama
> > > Dept. of Phys.,
> > > Japan, Chiba-univ.
> > >
> > >
> > > --Sr2IrO4_I4mmm_undistorted.struct---
> > > Sr2IrO4_I4mmm_undistorted
> > > B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm
> > > MODE OF CALC=RELA unit=bohr
> > >7.314185  7.314185 24.063584 90.00 90.00 90.00
> > > ATOM  -1: X=0. Y=0. Z=0.35308382
> > >MULT= 2  ISPLIT=-2
> > >-1: X=0. Y=0. Z=0.64691618
> > > Sr NPT=  781  R0=0.1000 RMT=2.2700   Z: 38.0
> > > LOCAL ROT MATRIX:1.000 0.000 0.000
> > >   0.000 1.000 0.000
> > 

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

[acta3273]

Dear Professor Blaha, 

Thank you very much for your prompt reply, but it seems that 
my previous question was not clear enough.  

What I want to calculate is the SOC splitting in the t2g manifold, 
rather than the SOC splitting in the five d orbitals.  

This is usually done with Jeff, rather than J=L+s.  
The basis functions can be written as 
|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
and I want to calculate the PDOS projected onto these functions.  

Looking at UG, I found that this cannot be done with the 
standard option, but rather one has to write up the unitary 
transformation matrix "by hand".  
I therefore would like to know how to write up this matrix, 
i.e., how to write the case.cf file, and then how to 
calculate PDOS using this file.  

I might overlook something in UG that tells us how to do this 
in a standard option in WIEN2k.  If this is the case, which 
is great!, I am very happy if you could let me know how to this.  

Best regards,
Tatsuya Toriyama
Department of Physics
Chiba University
Japan. 

- Original Message -
> It is NOT necessary to use your own case.cf file.
> 
> There are standard options for case.inq to obtain the j1/2-3/2
> Use QSPLIT=0 (or -1).
> 
> On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote:
> > Dear WIEN2k users,
> >
> > I am intersted in materials with strong spin-orbit coupling and now
> > trying
> > to calculate the electronic structure of Sr2IrO4 without spin
> > polarization.
> >
> > Using wien2k but without using wannier, I want to reproduce the PDOS
> > projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87 
of
> > Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf

> >
> > The mailing-list suggests the use of case.cf, so I am using the 
files
> > case.struct, case.inso, case.cf, and case.inq attached below.
> > Using these files, I have done the following:
> >
> > 1. x qtl -so
> > 2. emacs Sr2IrO4_I4mmm_undistorted.qtl
> > line 6 is changed from
> > JATOM  2  MULT= 1  ISPLIT= 6   projected DOS, user own unitary
> > transformation
> > to
> > JATOM  2  MULT= 1  ISPLIT= 6   tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,
j3/
> > 2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
> > 3. x tetra
> >
> > However, the results did not agree with those of the above Reference.
> > For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2> 
and
> > |Jeff=3/2,Jz=+3/2>.
> >
> > The states of Jeff=3/2 and 1/2 are written as
> > |Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > |Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
> > |Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
> > |Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
> > |Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
> > |Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)
> >
> > I am wondering what is wrong
> >
> > I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.
> >
> > Thanks for your help.
> >
> > --
> > Tatsuya Toriyama
> > Dept. of Phys.,
> > Japan, Chiba-univ.
> >
> >
> > --Sr2IrO4_I4mmm_undistorted.struct---
> > Sr2IrO4_I4mmm_undistorted
> > B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm
> > MODE OF CALC=RELA unit=bohr
> >7.314185  7.314185 24.063584 90.00 90.00 90.00
> > ATOM  -1: X=0. Y=0. Z=0.35308382
> >MULT= 2  ISPLIT=-2
> >-1: X=0. Y=0. Z=0.64691618
> > Sr NPT=  781  R0=0.1000 RMT=2.2700   Z: 38.0
> > 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. Y=0. Z=0.
> >MULT= 1  ISPLIT=-2
> > Ir NPT=  781  R0=0.0500 RMT=2.   Z: 77.0
> > 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=0.5000 Z=0.
> >MULT= 2  ISPLIT= 8
> >-3: X=0.5000 Y=0. Z=0.
> > O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0
> > 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. Y=0. Z=0.16316250
> >MULT= 2  ISPLIT=-2
> >-4: X=0. Y=0. Z=0.83683750
> > O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0
> > LOCAL ROT MATRIX:1.000 0.000 0.000
> >   0.000 1.000 0.000
> >   0.

Re: [Wien] DOS projected onto Jeff=1/2 and 3/2

[Peter Blaha]

It is NOT necessary to use your own case.cf file.

There are standard options for case.inq to obtain the j1/2-3/2
Use QSPLIT=0 (or -1).

On 11/20/2013 04:57 AM, acta3...@chiba-u.jp wrote:

Dear WIEN2k users,

I am intersted in materials with strong spin-orbit coupling and now
trying
to calculate the electronic structure of Sr2IrO4 without spin
polarization.

Using wien2k but without using wannier, I want to reproduce the PDOS
projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87 of
Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf

The mailing-list suggests the use of case.cf, so I am using the files
case.struct, case.inso, case.cf, and case.inq attached below.
Using these files, I have done the following:

1. x qtl -so
2. emacs Sr2IrO4_I4mmm_undistorted.qtl
line 6 is changed from
JATOM  2  MULT= 1  ISPLIT= 6   projected DOS, user own unitary
transformation
to
JATOM  2  MULT= 1  ISPLIT= 6   tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,j3/
2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
3. x tetra

However, the results did not agree with those of the above Reference.
For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2> and
|Jeff=3/2,Jz=+3/2>.

The states of Jeff=3/2 and 1/2 are written as
|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)

I am wondering what is wrong

I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.

Thanks for your help.

--
Tatsuya Toriyama
Dept. of Phys.,
Japan, Chiba-univ.


--Sr2IrO4_I4mmm_undistorted.struct---
Sr2IrO4_I4mmm_undistorted
B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm
MODE OF CALC=RELA unit=bohr
   7.314185  7.314185 24.063584 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.35308382
   MULT= 2  ISPLIT=-2
   -1: X=0. Y=0. Z=0.64691618
Sr NPT=  781  R0=0.1000 RMT=2.2700   Z: 38.0
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. Y=0. Z=0.
   MULT= 1  ISPLIT=-2
Ir NPT=  781  R0=0.0500 RMT=2.   Z: 77.0
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=0.5000 Z=0.
   MULT= 2  ISPLIT= 8
   -3: X=0.5000 Y=0. Z=0.
O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0
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. Y=0. Z=0.16316250
   MULT= 2  ISPLIT=-2
   -4: X=0. Y=0. Z=0.83683750
O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
   16  NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.
  0-1 0 0.
  0 0-1 0.
1
  0-1 0 0.
  1 0 0 0.
  0 0-1 0.
2
-1 0 0 0.
  0-1 0 0.
  0 0-1 0.
3
  0 1 0 0.
  1 0 0 0.
  0 0-1 0.
4
  0-1 0 0.
-1 0 0 0.
  0 0-1 0.
5
  1 0 0 0.
  0 1 0 0.
  0 0-1 0.
6
  1 0 0 0.
  0-1 0 0.
  0 0 1 0.
7
  0-1 0 0.
  1 0 0 0.
  0 0 1 0.
8
  0 1 0 0.
-1 0 0 0.
  0 0-1 0.
9
-1 0 0 0.
  0 1 0 0.
  0 0-1 0.
   10
-1 0 0 0.
  0-1 0 0.
  0 0 1 0.
   11
  0 1 0 0.
  1 0 0 0.
  0 0 1 0.
   12
  0-1 0 0.
-1 0 0 0.
  0 0 1 0.
   13
  1 0 0 0.
  0 1 0 0.
  0 0 1 0.
   14
  0 1 0 0.
-1 0 0 0.
  0 0 1 0.
   15
-1 0 0 0.
  0 1 0 0.
  0 0 1 0.
   16
--Sr2IrO4_I4mmm_undistorted.inso-
WFFIL
  4  1  0  llmax,ipr,kpot
  -10.   1.5   emin,emax (output energy window)
0.  0.  1. direction of magnetization (lattice
vectors)
  0number of atoms for which RLO is added
  0number of atoms for which SO is switch off;
  atoms
--Sr2IrO4_I4mmm_undistorted.cf2--
  0.0  0.0  0.0 0.0  0. 0.  1. 0.  0.0  0.0  0.
00

[Wien] DOS projected onto Jeff=1/2 and 3/2

[acta3273]

Dear WIEN2k users,

I am intersted in materials with strong spin-orbit coupling and now 
trying 
to calculate the electronic structure of Sr2IrO4 without spin 
polarization.  

Using wien2k but without using wannier, I want to reproduce the PDOS 
projected onto Jeff=1/2 and 3/2, as was done in Fig.5.15 on page 87 of 
Ref: http://hal.archives-ouvertes.fr/docs/00/59/10/68/PDF/MainThese.pdf

The mailing-list suggests the use of case.cf, so I am using the files 
case.struct, case.inso, case.cf, and case.inq attached below.  
Using these files, I have done the following: 

1. x qtl -so
2. emacs Sr2IrO4_I4mmm_undistorted.qtl
   line 6 is changed from 
   JATOM  2  MULT= 1  ISPLIT= 6   projected DOS, user own unitary 
transformation
   to 
   JATOM  2  MULT= 1  ISPLIT= 6   tot,d,j3/2p3/2,j3/2m3/2,j3/2p1/2,j3/
2m1/2,j1/2p1/2,j1/2m1/2,z2up,z2dn,x2y2up,x2y2dn,
3. x tetra

However, the results did not agree with those of the above Reference.  
For example, no denegeracy in PDOS occurs between |Jeff=3/2,Jz=-3/2> and 
|Jeff=3/2,Jz=+3/2>.

The states of Jeff=3/2 and 1/2 are written as 
|Jeff=3/2,Jz=-3/2>=(|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=+3/2>=(-|dyz,dn>-i|dxz,dn>)/sqrt(2)
|Jeff=3/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>+2|dxy,dn>)/sqrt(6)
|Jeff=3/2,Jz=+1/2>=(-|dyz,dn>-i|dxz,dn>+2|dxy,up>)/sqrt(6)
|Jeff=1/2,Jz=-1/2>=(|dyz,up>-i|dxz,up>-|dxy,dn>)/sqrt(3)
|Jeff=1/2,Jz=+1/2>=(|dyz,dn>+i|dxz,dn>+|dxy,up>)/sqrt(3)

I am wondering what is wrong

I am using version 13.1 of wien2k, and OS is ubuntu12.04LTS.  

Thanks for your help.

--
Tatsuya Toriyama
Dept. of Phys., 
Japan, Chiba-univ.


--Sr2IrO4_I4mmm_undistorted.struct---
Sr2IrO4_I4mmm_undistorted 
B   LATTICE,NONEQUIV.ATOMS:  4139_I4/mmm   
MODE OF CALC=RELA unit=bohr
  7.314185  7.314185 24.063584 90.00 90.00 90.00   
ATOM  -1: X=0. Y=0. Z=0.35308382
  MULT= 2  ISPLIT=-2
  -1: X=0. Y=0. Z=0.64691618
Sr NPT=  781  R0=0.1000 RMT=2.2700   Z: 38.0  
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. Y=0. Z=0.
  MULT= 1  ISPLIT=-2
Ir NPT=  781  R0=0.0500 RMT=2.   Z: 77.0   
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=0.5000 Z=0.
  MULT= 2  ISPLIT= 8
  -3: X=0.5000 Y=0. Z=0.
O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0  
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. Y=0. Z=0.16316250
  MULT= 2  ISPLIT=-2
  -4: X=0. Y=0. Z=0.83683750
O  NPT=  781  R0=0.0001 RMT=1.6400   Z:  8.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  16  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   2
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   3
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   4
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   5
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   6
 1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   7
 0-1 0 0.
 1 0 0 0.
 0 0 1 0.
   8
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
  10
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  11
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  12
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  13
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  14
 0 1 0 0.
-1 0 0 0.
 0 0 1 0.
  15
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  16
--Sr2IrO4_I4mmm_undistorted.inso-
WFFIL
 4  1  0  llmax,ipr,kpot 
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice 
vectors)
 0number of atoms for which RLO is added
 0number of atoms for which SO is switch off;
 atoms
--Sr2IrO4_I4mmm_undistorted.cf2--
 0.0  0.0  0.0 0.0  0. 0.  1. 0.  0.0  0.0  0.
0  0.0  0. 0.  0. 0.  0.0 0.0  0.0 0.0 j3/2jz+3/
2
 0.0  0.0  0.0 0.0  0. 0.  0. 0.  0.0  0.0  0.
0  0.0  1. 0.  0. 0.  0.0 0.0  0.0 0.0 j3/2jz-3/
2

Re: [Wien] DOS for FSM calc - problem

[Peter Blaha]

The 2 different EF can be interpreted as an external magnetic field.

Without such a field, of course the "meaning" of an FSM calculation is 
only that it may help you to stabilize a particular magnetic solution 
(high-spin, low spin, intermediate spin) and eventually helps to find 
out which of those states is the (theoretical) ground state. Of course, 
in such cases one should test the "stability" of your solution by 
continuation with runsp and see if this state survives (and has a 
lower/higher energy than some other).


And I agree with Gerhard, if "PBE" does not work to reproduce 
experiment, one may have to resort to LDA+U or (the more expensive, but 
potentially more ab initio) hybrid-DFT method.


But be warned: PBE0 makes eg. bulk Pt metal ferromagnetic, so it is not 
always the right method.



On 10/11/2013 12:44 PM, Fecher, Gerhard wrote:

If you like to have a correct density of states and a magnetic moment of 6 muB 
as found in the experiment for Co2FeSi
then you may better use one of the hybrid functionals e.g. PBE0

about b)
What is the meaning of two different Fermi energies ?
I know that there was a paper published about Co2FeSi where FSM was used,
but finally it is seen (fig 6 of that paper) that the density of states 
calculated by use of FSM is nonsense,
as the low lying a1 band exhibits a very large exchange splitting (more then 1 
eV)
that is not physical for s states.
Overall the FSM just shifts the energy scales of the majority and minority 
densities away from each other
(to have more majority and less minority states) until the 6 muB are reached, 
but that does not have a physical reality.

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

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "Dominik 
Legut [dominik.le...@vsb.cz]
Gesendet: Freitag, 11. Oktober 2013 08:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS for FSM calc - problem

Thanks Prof. Blaha for comments,

point a) was clear to me already before.

point b) was new.

Now, it it clear.  I want to have a correct DOS w.r.t. Fermi level. for up and
dn channel. Hence I rewrote manually Fermi energy for up and
dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl -up/dn)

It seems that this trick works as I can see that tetra on line 218 is reading
EFERM from case.qtlup/case.qtldn file.


Hopefully this is what you meant by "introducing two Fermi energies".

Best regards,

Dominik Legut



Dne čtvrtek 10 října 2013 09:18:11 jste napsal(a): > Two remarks to the

problems reported below:


a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
files (only dn), so you cannot calculate QTLs directly, but need to
recalculate   x lapw1 -up

b) Of course, in many cases a FSM calculation will give you the desired
moment ONLY by introducing 2 different FERMI energies !.
This is not considered when you calculate the QTLs and thus the
automatic EF-settings in tetra will not be correct!






I have a trouble to calculate the DOS for FSM calculation. I have
converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the
end I checked grep :MMTOT and had a 6\mu_B/unit cell. However, where I
make a plot according to UG about FSM I am getting a DOS that is similar
to that of pure GGA (i.e. M=5.56\mu_B). Difference of integr. of up and
down channels gives me 5.56 like in GGA.

Where I could make a step aside?

Can someone help to identify it?

I am attaching a converged calculation, with *.int and outputting
*.dos1ev*.

Thanks,

Best regards,

Dominik Legut

-

Dominik Legut, tel. +420-597 329 122

Nanotechnology Centre and IT4Innovations

VSB University of Technology Ostrava

17 listopadu 15

CZ-70833 Ostrava

Czech Republic

-

--
S pozdravem

Dominik Legut

-
Dominik Legut, tel. +420-597 329 122
Nanotechnology Centre and IT4Innovations
VSB University of Technology Ostrava
17 listopadu 15
CZ-70833 Ostrava
Czech Republic
-
___
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--

  P.Blaha
---

Re: [Wien] DOS for FSM calc - problem

[Fecher, Gerhard]

If you like to have a correct density of states and a magnetic moment of 6 muB 
as found in the experiment for Co2FeSi
then you may better use one of the hybrid functionals e.g. PBE0

about b)
What is the meaning of two different Fermi energies ?
I know that there was a paper published about Co2FeSi where FSM was used, 
but finally it is seen (fig 6 of that paper) that the density of states 
calculated by use of FSM is nonsense, 
as the low lying a1 band exhibits a very large exchange splitting (more then 1 
eV) 
that is not physical for s states.
Overall the FSM just shifts the energy scales of the majority and minority 
densities away from each other
(to have more majority and less minority states) until the 6 muB are reached, 
but that does not have a physical reality.

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

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "Dominik 
Legut [dominik.le...@vsb.cz]
Gesendet: Freitag, 11. Oktober 2013 08:19
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS for FSM calc - problem

Thanks Prof. Blaha for comments,

point a) was clear to me already before.

point b) was new.

Now, it it clear.  I want to have a correct DOS w.r.t. Fermi level. for up and
dn channel. Hence I rewrote manually Fermi energy for up and
dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl -up/dn)

It seems that this trick works as I can see that tetra on line 218 is reading
EFERM from case.qtlup/case.qtldn file.


Hopefully this is what you meant by "introducing two Fermi energies".

Best regards,

Dominik Legut


>Dne čtvrtek 10 října 2013 09:18:11 jste napsal(a): > Two remarks to the
problems reported below:
>
> a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
> files (only dn), so you cannot calculate QTLs directly, but need to
> recalculate   x lapw1 -up
>
> b) Of course, in many cases a FSM calculation will give you the desired
> moment ONLY by introducing 2 different FERMI energies !.
> This is not considered when you calculate the QTLs and thus the
> automatic EF-settings in tetra will not be correct!
>
>
>
>
>
> 
> I have a trouble to calculate the DOS for FSM calculation. I have
> converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the
> end I checked grep :MMTOT and had a 6\mu_B/unit cell. However, where I
> make a plot according to UG about FSM I am getting a DOS that is similar
> to that of pure GGA (i.e. M=5.56\mu_B). Difference of integr. of up and
> down channels gives me 5.56 like in GGA.
>
> Where I could make a step aside?
>
> Can someone help to identify it?
>
> I am attaching a converged calculation, with *.int and outputting
> *.dos1ev*.
>
> Thanks,
>
> Best regards,
>
> Dominik Legut
>
> -
>
> Dominik Legut, tel. +420-597 329 122
>
> Nanotechnology Centre and IT4Innovations
>
> VSB University of Technology Ostrava
>
> 17 listopadu 15
>
> CZ-70833 Ostrava
>
> Czech Republic
>
> -
--
S pozdravem

Dominik Legut

-
Dominik Legut, tel. +420-597 329 122
Nanotechnology Centre and IT4Innovations
VSB University of Technology Ostrava
17 listopadu 15
CZ-70833 Ostrava
Czech Republic
-
___
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

Re: [Wien] DOS for FSM calc - problem

[Dominik Legut]

Thanks Prof. Blaha for comments,

point a) was clear to me already before.

point b) was new.

Now, it it clear.  I want to have a correct DOS w.r.t. Fermi level. for up and
dn channel. Hence I rewrote manually Fermi energy for up and
dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl -up/dn)

It seems that this trick works as I can see that tetra on line 218 is reading
EFERM from case.qtlup/case.qtldn file.


Hopefully this is what you meant by "introducing two Fermi energies".

Best regards,

Dominik Legut


>Dne čtvrtek 10 října 2013 09:18:11 jste napsal(a): > Two remarks to the
problems reported below:
>
> a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
> files (only dn), so you cannot calculate QTLs directly, but need to
> recalculate   x lapw1 -up
>
> b) Of course, in many cases a FSM calculation will give you the desired
> moment ONLY by introducing 2 different FERMI energies !.
> This is not considered when you calculate the QTLs and thus the
> automatic EF-settings in tetra will not be correct!
>
>
>
>
>
> 
> I have a trouble to calculate the DOS for FSM calculation. I have
> converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the
> end I checked grep :MMTOT and had a 6\mu_B/unit cell. However, where I
> make a plot according to UG about FSM I am getting a DOS that is similar
> to that of pure GGA (i.e. M=5.56\mu_B). Difference of integr. of up and
> down channels gives me 5.56 like in GGA.
>
> Where I could make a step aside?
>
> Can someone help to identify it?
>
> I am attaching a converged calculation, with *.int and outputting
> *.dos1ev*.
>
> Thanks,
>
> Best regards,
>
> Dominik Legut
>
> -
>
> Dominik Legut, tel. +420-597 329 122
>
> Nanotechnology Centre and IT4Innovations
>
> VSB University of Technology Ostrava
>
> 17 listopadu 15
>
> CZ-70833 Ostrava
>
> Czech Republic
>
> -
--
S pozdravem

Dominik Legut

-
Dominik Legut, tel. +420-597 329 122
Nanotechnology Centre and IT4Innovations
VSB University of Technology Ostrava
17 listopadu 15
CZ-70833 Ostrava
Czech Republic
-

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Re: [Wien] DOS for FSM calc - problem

[Peter Blaha]

Two remarks to the problems reported below:

a) After a runfsm calculation, you do NOT have valid case.vectorup/dn 
files (only dn), so you cannot calculate QTLs directly, but need to 
recalculate   x lapw1 -up


b) Of course, in many cases a FSM calculation will give you the desired 
moment ONLY by introducing 2 different FERMI energies !.
This is not considered when you calculate the QTLs and thus the 
automatic EF-settings in tetra will not be correct!







I have a trouble to calculate the DOS for FSM calculation. I have 
converged FSM=6.0\mu_B for GGA(PBE) of Co2FeSi using Wien2k 12.1. At the 
end I checked grep :MMTOT and had a 6\mu_B/unit cell. However, where I 
make a plot according to UG about FSM I am getting a DOS that is similar 
to that of pure GGA (i.e. M=5.56\mu_B). Difference of integr. of up and 
down channels gives me 5.56 like in GGA.


Where I could make a step aside?

Can someone help to identify it?

I am attaching a converged calculation, with *.int and outputting 
*.dos1ev*.


Thanks,

Best regards,

Dominik Legut

-

Dominik Legut, tel. +420-597 329 122

Nanotechnology Centre and IT4Innovations

VSB University of Technology Ostrava

17 listopadu 15

CZ-70833 Ostrava

Czech Republic

-
--

  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.atWWW: 
http://info.tuwien.ac.at/theochem/

--
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Re: [Wien] DOS with GGA+U and SO

[pluto]

gt;> Tue Jul 30 09:46:08 CEST 2013>   (x) mixer -orb
>>>>> ***end of SCF, beginning of DOS:
>>>>> Tue Jul 30 09:47:14 CEST 2013>   (x) qtl -p -up -so
>>>>> Tue Jul 30 09:48:04 CEST 2013>   (x) tetra -p -up
>>>>> ***end of DOS, beginning of Band-structure
>>>>> Tue Jul 30 09:50:36 CEST 2013>   (x) lapw1 -band -p -up -orb
>>>>> Tue Jul 30 09:50:44 CEST 2013>   (x) lapw1 -band -p -dn -orb
>>>>> Tue Jul 30 09:50:52 CEST 2013>   (x) lapwso -p -up -orb
>>>>> Tue Jul 30 09:51:17 CEST 2013>   (x) spaghetti -p -up -so
>>>>>
>>>>> This produces different position (and splitting, so its not the Fermi
>>>>> level shift) of the f-levels of bulk Gd. Would you be able to provide a
>>>>> sequence of programs after SCF, which produces the correct DOS with
both
>>>>> GGA+U and SO?
>>>>>
>>>>> Regards,
>>>>> Lukasz
>>>>>
>>>>>
>>>>>
>>>>> On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:
>>>>>
>>>>> -orb forgotten or applied twice for the band structure ?
>>>>> first case 4f is to close to EF second case it is twice as far away
from
>>>>> EF as compared to the DOS
>>>>>
>>>>> sometimes its easier to use w2web to see what switches are needed
>>>>> instead to guess what switch to use at the command line ? x
something
>>>>> -arbitraryswitch ?
>>>>>
>>>>>
>>>>> 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
>>>>> 
>>>>> Von: wien-boun...@zeus.theochem.tuwien.ac.at
>>>>> [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
>>>>> "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
>>>>> Gesendet: Montag, 29. Juli 2013 19:53
>>>>> An: A Mailing list for WIEN2k users
>>>>> Betreff: Re: [Wien] DOS with GGA+U and SO
>>>>>
>>>>> If this is a complex calculation (no symmetry inversion) then you need
>>>>> also -c
>>>>>
>>>>> F. Tran
>>>>>
>>>>> On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
>>>>>
>>>>>> Dear Wien2k experts,
>>>>>>
>>>>>> I have a problem calculating DOS when both GGA+U and SO are switched
>>>>>>
>> on. I
>>
>>>>>> tested on bulk Gd. I tried different options directly after SCF (x
lapw2
>>>>>> -qtl -up -so, x qtl -up -so). The position of the f-bands comes out
>>>>>> different in DOS and different in band-structure calculation (which I
>>>>>> perform after DOS calculation). I suspect either that SO is not on
when
>>>>>> calculating DOS...
>>>>>>
>>>>>> It would help me if an expert could list the correct sequence of
>>>>>>
>> programs
>>
>>>>>> after SCF to obtain the correct DOS with GGA+U and SO.
>>>>>>
>>>>>> Regards,
>>>>>> Lukasz
>>>>>>
>>>>>> ___
>>>>>> 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
>>>>> ___
>>>>> Wien mailing list
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>>>>> SEARCH the MAILING-LIST at:
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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>>>>> SEARCH the MAILING-LIST at:
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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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
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>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:
>>>>
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>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>>
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Re: [Wien] DOS with GGA+U and SO

[Jose Mestnik Filho]

Dear Lukasz,
I would try this for band-structure:
x lapw1 -band -up -p   (not -orb as you did)
x lapw1 -band -dn -p   (not -orb as you did)
x lapwso -up -p -orb
x spaghetti -up -so -p
Regards,
Jose


On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote:

Dear Jose,

Thank you for your emails, but this does not solve my problem.

If you look at one of my previous emails you could see, that this is
exactly what I did. And this produces different position of the f-levels
in DOS and in Band-structure for the bulk Gd.

Regards,
Lukasz



On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote:
   

Hi Lukasz,
Sorry, I did'nt care you want to use the qtl program. In this case do,
 

after the scf cycle:
   

x qtl -up -p -so
x tetra -up
dosplot -up

Regards
Jose



On 30-07-2013 08:14, Jose Mestnik Filho wrote:
 

Hi Lukasz,
After the scf cycle, do the following
x lapw2 -up -p -c -so -qtl
x lapw2 -dn -p -c -so -qtl

prepare your case.int file according to the case.qtlup / case.qtldn
   

files generated at the steps above.
   

Then:

x tetra -up
x tetra -dn

dosplot -up
dosplot -dn

Best Regards,
Jose



On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote:
   

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is different
than in Band-structure. At this point it seems that DOS does not take
 

into
   

account +U, because it seems the SO split (approx. 1eV broadening) of the
f-levels is present in DOS. Also, it's not the wrong Fermi level position
in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013>   (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013>   (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013>   (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013>   (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013>   (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013>   (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013>   (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013>   (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013>   (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013>   (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013>   (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013>   (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013>   (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013>   (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013>   (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013>   (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013>   (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013>   (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013>   (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013>   (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013>   (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013>   (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013>   (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013>   (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from
EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x something
-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need
also -c

F. Tran

O

Re: [Wien] DOS with GGA+U and SO

[Jose Mestnik Filho]

Dear Lukasz,
Difference between shifted and non-shifted k-mesh?
Best Regards,
Jose




On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote:

Dear Jose,

Thank you for your emails, but this does not solve my problem.

If you look at one of my previous emails you could see, that this is
exactly what I did. And this produces different position of the f-levels
in DOS and in Band-structure for the bulk Gd.

Regards,
Lukasz



On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote:
   

Hi Lukasz,
Sorry, I did'nt care you want to use the qtl program. In this case do,
 

after the scf cycle:
   

x qtl -up -p -so
x tetra -up
dosplot -up

Regards
Jose



On 30-07-2013 08:14, Jose Mestnik Filho wrote:
 

Hi Lukasz,
After the scf cycle, do the following
x lapw2 -up -p -c -so -qtl
x lapw2 -dn -p -c -so -qtl

prepare your case.int file according to the case.qtlup / case.qtldn
   

files generated at the steps above.
   

Then:

x tetra -up
x tetra -dn

dosplot -up
dosplot -dn

Best Regards,
Jose



On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote:
   

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is different
than in Band-structure. At this point it seems that DOS does not take
 

into
   

account +U, because it seems the SO split (approx. 1eV broadening) of the
f-levels is present in DOS. Also, it's not the wrong Fermi level position
in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013>   (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013>   (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013>   (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013>   (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013>   (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013>   (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013>   (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013>   (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013>   (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013>   (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013>   (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013>   (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013>   (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013>   (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013>   (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013>   (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013>   (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013>   (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013>   (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013>   (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013>   (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013>   (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013>   (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013>   (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from
EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x something
-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need
also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
 

Dear Wien2k experts,

I have a problem calculating DOS wh

Re: [Wien] DOS with GGA+U and SO

[pluto]

Dear Jose,

Thank you for your emails, but this does not solve my problem.

If you look at one of my previous emails you could see, that this is
exactly what I did. And this produces different position of the f-levels
in DOS and in Band-structure for the bulk Gd.

Regards,
Lukasz



On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote:
> Hi Lukasz,
> Sorry, I did'nt care you want to use the qtl program. In this case do,
after the scf cycle:
> x qtl -up -p -so
> x tetra -up
> dosplot -up
>
> Regards
> Jose
>
>
>
> On 30-07-2013 08:14, Jose Mestnik Filho wrote:
>> Hi Lukasz,
>> After the scf cycle, do the following
>> x lapw2 -up -p -c -so -qtl
>> x lapw2 -dn -p -c -so -qtl
>>
>> prepare your case.int file according to the case.qtlup / case.qtldn
files generated at the steps above.
>> Then:
>>
>> x tetra -up
>> x tetra -dn
>>
>> dosplot -up
>> dosplot -dn
>>
>> Best Regards,
>> Jose
>>
>>
>>
>> On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote:
>>> Dear Dr. Fecher, dear Dr. Tran,
>>>
>>> Thank you for the answer. The first think I did, was to follow w2web.
>>>
>>> According to the Userguide, the options for lapw2, qtl, and tetra (the
>>> DOS-relevant programs) are following:
>>> x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
>>> files -emin X -all X Y]
>>> x qtl [ -up/dn -so -p -hf]
>>> x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
>>> There is no -orb option in any of them.
>>>
>>> I tried several different options today, each time after a fresh scf
>>> cycle. It does not work, and the position of f-levels in DOS is different
>>> than in Band-structure. At this point it seems that DOS does not take
into
>>> account +U, because it seems the SO split (approx. 1eV broadening) of the
>>> f-levels is present in DOS. Also, it's not the wrong Fermi level position
>>> in case.insp, the spin-split of f-levels is also different in DOS and in
>>> Band-structure.
>>>
>>> Here is the last part of the :log file, of of SCF, the DOS, and the band
>>> structure, all automatically using w2web:
>>>
>>> Tue Jul 30 09:45:50 CEST 2013>  (x) lcore -up
>>> Tue Jul 30 09:45:50 CEST 2013>  (x) lcore -dn
>>> Tue Jul 30 09:45:50 CEST 2013>  (x) mixer -orb
>>> Tue Jul 30 09:45:51 CEST 2013>  (x) lapw0 -p
>>> Tue Jul 30 09:45:52 CEST 2013>  (x) orb -up -p
>>> Tue Jul 30 09:45:52 CEST 2013>  (x) orb -dn -p
>>> Tue Jul 30 09:45:52 CEST 2013>  (x) lapw1 -up -p
>>> Tue Jul 30 09:45:54 CEST 2013>  (x) lapw1 -dn -p
>>> Tue Jul 30 09:45:57 CEST 2013>  (x) lapwso -up -orb -p
>>> Tue Jul 30 09:46:01 CEST 2013>  (x) lapw2 -up -p -c -so
>>> Tue Jul 30 09:46:03 CEST 2013>  (x) sumpara -up -d
>>> Tue Jul 30 09:46:03 CEST 2013>  (x) lapw2 -dn -p -c -so
>>> Tue Jul 30 09:46:05 CEST 2013>  (x) sumpara -dn -d
>>> Tue Jul 30 09:46:05 CEST 2013>  (x) lapwdm -up -p -c -so
>>> Tue Jul 30 09:46:08 CEST 2013>  (x) sumpara -du -d
>>> Tue Jul 30 09:46:08 CEST 2013>  (x) lcore -up
>>> Tue Jul 30 09:46:08 CEST 2013>  (x) lcore -dn
>>> Tue Jul 30 09:46:08 CEST 2013>  (x) mixer -orb
>>> ***end of SCF, beginning of DOS:
>>> Tue Jul 30 09:47:14 CEST 2013>  (x) qtl -p -up -so
>>> Tue Jul 30 09:48:04 CEST 2013>  (x) tetra -p -up
>>> ***end of DOS, beginning of Band-structure
>>> Tue Jul 30 09:50:36 CEST 2013>  (x) lapw1 -band -p -up -orb
>>> Tue Jul 30 09:50:44 CEST 2013>  (x) lapw1 -band -p -dn -orb
>>> Tue Jul 30 09:50:52 CEST 2013>  (x) lapwso -p -up -orb
>>> Tue Jul 30 09:51:17 CEST 2013>  (x) spaghetti -p -up -so
>>>
>>> This produces different position (and splitting, so its not the Fermi
>>> level shift) of the f-levels of bulk Gd. Would you be able to provide a
>>> sequence of programs after SCF, which produces the correct DOS with both
>>> GGA+U and SO?
>>>
>>> Regards,
>>> Lukasz
>>>
>>>
>>>
>>> On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:
>>>
>>> -orb forgotten or applied twice for the band structure ?
>>> first case 4f is to close to EF second case it is twice as far away from
>>> EF as compared to the DOS
>>>
>>> sometimes its easier to use w2web to see what switches are needed
>>> instead to guess what switch to use at the command line ? x something
>>> -arbitraryswitch ?
>&

Re: [Wien] DOS with GGA+U and SO

[Jose Mestnik Filho]

Hi Lukasz,
Sorry, I did'nt care you want to use the qtl program. In this case do, 
after the scf cycle:

x qtl -up -p -so
x tetra -up
dosplot -up

Regards
Jose



On 30-07-2013 08:14, Jose Mestnik Filho wrote:

Hi Lukasz,
After the scf cycle, do the following
x lapw2 -up -p -c -so -qtl
x lapw2 -dn -p -c -so -qtl

prepare your case.int file according to the case.qtlup / case.qtldn 
files generated at the steps above.

Then:

x tetra -up
x tetra -dn

dosplot -up
dosplot -dn

Best Regards,
Jose



On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote:

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is 
different
than in Band-structure. At this point it seems that DOS does not take 
into
account +U, because it seems the SO split (approx. 1eV broadening) of 
the
f-levels is present in DOS. Also, it's not the wrong Fermi level 
position

in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013>  (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013>  (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013>  (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013>  (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013>  (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013>  (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013>  (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013>  (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013>  (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013>  (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013>  (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013>  (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013>  (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013>  (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013>  (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013>  (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013>  (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013>  (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013>  (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013>  (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013>  (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013>  (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013>  (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013>  (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from
EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x 
something

-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need
also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:


Dear Wien2k experts,

I have a problem calculating DOS when both GGA+U and SO are switched 
on. I
tested on bulk Gd. I tried different options directly after SCF (x 
lapw2

-qtl -up -so, x qtl -up -so). The position of the f-bands comes out
different in DOS and different in band-structure calculation (which I
perform after DOS calculation). I suspect either that SO is not on when
calculating DOS...

It would help me if an expert could list the correct sequence of 
programs

after SCF to obtain the correct DOS with GGA+U and SO.

Regards,
Lukasz

___
Wien mailing l

Re: [Wien] DOS with GGA+U and SO

[Jose Mestnik Filho]

Hi Lukasz,
After the scf cycle, do the following
x lapw2 -up -p -c -so -qtl
x lapw2 -dn -p -c -so -qtl

prepare your case.int file according to the case.qtlup / case.qtldn 
files generated at the steps above.

Then:

x tetra -up
x tetra -dn

dosplot -up
dosplot -dn

Best Regards,
Jose



On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote:

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is different
than in Band-structure. At this point it seems that DOS does not take into
account +U, because it seems the SO split (approx. 1eV broadening) of the
f-levels is present in DOS. Also, it's not the wrong Fermi level position
in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013>  (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013>  (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013>  (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013>  (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013>  (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013>  (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013>  (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013>  (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013>  (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013>  (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013>  (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013>  (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013>  (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013>  (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013>  (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013>  (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013>  (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013>  (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013>  (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013>  (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013>  (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013>  (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013>  (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013>  (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from
EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x something
-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need
also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:

   

Dear Wien2k experts,

I have a problem calculating DOS when both GGA+U and SO are switched on. I
tested on bulk Gd. I tried different options directly after SCF (x lapw2
-qtl -up -so, x qtl -up -so). The position of the f-bands comes out
different in DOS and different in band-structure calculation (which I
perform after DOS calculation). I suspect either that SO is not on when
calculating DOS...

It would help me if an expert could list the correct sequence of programs
after SCF to obtain the correct DOS with GGA+U and SO.

Regards,
Lukasz

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Re: [Wien] DOS with GGA+U and SO

[pluto]

gt;>
>> 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
>> 
>> Von: wien-boun...@zeus.theochem.tuwien.ac.at
>> [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
>> "t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
>> Gesendet: Montag, 29. Juli 2013 19:53
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] DOS with GGA+U and SO
>>
>> If this is a complex calculation (no symmetry inversion) then you need
>> also -c
>>
>> F. Tran
>>
>> On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:
>>> Dear Wien2k experts,
>>>
>>> I have a problem calculating DOS when both GGA+U and SO are switched
on. I
>>> tested on bulk Gd. I tried different options directly after SCF (x lapw2
>>> -qtl -up -so, x qtl -up -so). The position of the f-bands comes out
>>> different in DOS and different in band-structure calculation (which I
>>> perform after DOS calculation). I suspect either that SO is not on when
>>> calculating DOS...
>>>
>>> It would help me if an expert could list the correct sequence of programs
>>> after SCF to obtain the correct DOS with GGA+U and SO.
>>>
>>> Regards,
>>> Lukasz
>>>
>>> ___
>>> 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
>> ___
>> 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
>> ___
>> 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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>> 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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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: 
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Re: [Wien] DOS with GGA+U and SO

[Hong Jiang]

Hi Lukasz,
I think the problem with your calculation is due to what was suggested 
by Gerhard: you included the contribution of U twice.

You can get some hints from the flow of SCF:

Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013> (x) lapwso -up -orb -p

So when you calculate DOS, do not include "-orb" when you run lapw1, and use 
"-orb" only when running lapwso.
The reason for this is that: in GGA+U+SO calculation, the contribution of +U is taken 
into account together with the second-order variational consideration of SOC, so 
"-orb" should not be included in lapw1, which solves the KS equations without 
SOC.

I hope it helps.

  Hong

于 2013/7/30 16:42, pl...@physics.ucdavis.edu 写道:

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is different
than in Band-structure. At this point it seems that DOS does not take into
account +U, because it seems the SO split (approx. 1eV broadening) of the
f-levels is present in DOS. Also, it's not the wrong Fermi level position
in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013> (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013> (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013> (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013> (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013> (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013> (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013> (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013> (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013> (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013> (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013> (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013> (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013> (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013> (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013> (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013> (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013> (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013> (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013> (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013> (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013> (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013> (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from
EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x something
-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need
also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:


Dear Wien2k experts,

I have a problem calculating DOS when both GGA+U and SO are switched on. I
tested on bulk Gd. I tried different options directly after SCF (x lapw2
-qtl -up -so, x qtl -up -so). The position of the f-bands comes out
different in DOS and different in band-structure calculation (which I
perform after DOS calculation). I suspect either that SO is not on when
calculating

Re: [Wien] DOS with GGA+U and SO

[pluto]

Dear Dr. Fecher, dear Dr. Tran,

Thank you for the answer. The first think I did, was to follow w2web.

According to the Userguide, the options for lapw2, qtl, and tetra (the
DOS-relevant programs) are following:
x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help
files -emin X -all X Y]
x qtl [ -up/dn -so -p -hf]
x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2]
There is no -orb option in any of them.

I tried several different options today, each time after a fresh scf
cycle. It does not work, and the position of f-levels in DOS is different
than in Band-structure. At this point it seems that DOS does not take into
account +U, because it seems the SO split (approx. 1eV broadening) of the
f-levels is present in DOS. Also, it's not the wrong Fermi level position
in case.insp, the spin-split of f-levels is also different in DOS and in
Band-structure.

Here is the last part of the :log file, of of SCF, the DOS, and the band
structure, all automatically using w2web:

Tue Jul 30 09:45:50 CEST 2013> (x) lcore -up
Tue Jul 30 09:45:50 CEST 2013> (x) lcore -dn
Tue Jul 30 09:45:50 CEST 2013> (x) mixer -orb
Tue Jul 30 09:45:51 CEST 2013> (x) lapw0 -p
Tue Jul 30 09:45:52 CEST 2013> (x) orb -up -p
Tue Jul 30 09:45:52 CEST 2013> (x) orb -dn -p
Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p
Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p
Tue Jul 30 09:45:57 CEST 2013> (x) lapwso -up -orb -p
Tue Jul 30 09:46:01 CEST 2013> (x) lapw2 -up -p -c -so
Tue Jul 30 09:46:03 CEST 2013> (x) sumpara -up -d
Tue Jul 30 09:46:03 CEST 2013> (x) lapw2 -dn -p -c -so
Tue Jul 30 09:46:05 CEST 2013> (x) sumpara -dn -d
Tue Jul 30 09:46:05 CEST 2013> (x) lapwdm -up -p -c -so
Tue Jul 30 09:46:08 CEST 2013> (x) sumpara -du -d
Tue Jul 30 09:46:08 CEST 2013> (x) lcore -up
Tue Jul 30 09:46:08 CEST 2013> (x) lcore -dn
Tue Jul 30 09:46:08 CEST 2013> (x) mixer -orb
***end of SCF, beginning of DOS:
Tue Jul 30 09:47:14 CEST 2013> (x) qtl -p -up -so
Tue Jul 30 09:48:04 CEST 2013> (x) tetra -p -up
***end of DOS, beginning of Band-structure
Tue Jul 30 09:50:36 CEST 2013> (x) lapw1 -band -p -up -orb
Tue Jul 30 09:50:44 CEST 2013> (x) lapw1 -band -p -dn -orb
Tue Jul 30 09:50:52 CEST 2013> (x) lapwso -p -up -orb
Tue Jul 30 09:51:17 CEST 2013> (x) spaghetti -p -up -so

This produces different position (and splitting, so its not the Fermi
level shift) of the f-levels of bulk Gd. Would you be able to provide a
sequence of programs after SCF, which produces the correct DOS with both
GGA+U and SO?

Regards,
Lukasz



On 7/30/2013 8:26 AM, Fecher, Gerhard wrote:

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from
EF as compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x something
-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need
also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:

> Dear Wien2k experts,
>
> I have a problem calculating DOS when both GGA+U and SO are switched on. I
> tested on bulk Gd. I tried different options directly after SCF (x lapw2
> -qtl -up -so, x qtl -up -so). The position of the f-bands comes out
> different in DOS and different in band-structure calculation (which I
> perform after DOS calculation). I suspect either that SO is not on when
> calculating DOS...
>
> It would help me if an expert could list the correct sequence of programs
> after SCF to obtain the correct DOS with GGA+U and SO.
>
> Regards,
> Lukasz
>
> ___
> 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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Re: [Wien] DOS with GGA+U and SO

[Fecher, Gerhard]

-orb forgotten or applied twice for the band structure ?
first case 4f is to close to EF second case it is twice as far away from EF as 
compared to the DOS

sometimes its easier to use w2web to see what switches are needed
instead to guess what switch to use at the command line ? x something 
-arbitraryswitch ?


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

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von 
"t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 29. Juli 2013 19:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] DOS with GGA+U and SO

If this is a complex calculation (no symmetry inversion) then you need also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:

> Dear Wien2k experts,
>
> I have a problem calculating DOS when both GGA+U and SO are switched on. I
> tested on bulk Gd. I tried different options directly after SCF (x lapw2
> -qtl -up -so, x qtl -up -so). The position of the f-bands comes out
> different in DOS and different in band-structure calculation (which I
> perform after DOS calculation). I suspect either that SO is not on when
> calculating DOS...
>
> It would help me if an expert could list the correct sequence of programs
> after SCF to obtain the correct DOS with GGA+U and SO.
>
> Regards,
> Lukasz
>
> ___
> 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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Re: [Wien] DOS with GGA+U and SO

[tran]

If this is a complex calculation (no symmetry inversion) then you need also -c

F. Tran

On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote:

> Dear Wien2k experts,
> 
> I have a problem calculating DOS when both GGA+U and SO are switched on. I
> tested on bulk Gd. I tried different options directly after SCF (x lapw2
> -qtl -up -so, x qtl -up -so). The position of the f-bands comes out
> different in DOS and different in band-structure calculation (which I
> perform after DOS calculation). I suspect either that SO is not on when
> calculating DOS...
> 
> It would help me if an expert could list the correct sequence of programs
> after SCF to obtain the correct DOS with GGA+U and SO.
> 
> Regards,
> Lukasz
> 
> ___
> 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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[Wien] DOS with GGA+U and SO

[pluto]

Dear Wien2k experts,

I have a problem calculating DOS when both GGA+U and SO are switched on. I
tested on bulk Gd. I tried different options directly after SCF (x lapw2
-qtl -up -so, x qtl -up -so). The position of the f-bands comes out
different in DOS and different in band-structure calculation (which I
perform after DOS calculation). I suspect either that SO is not on when
calculating DOS...

It would help me if an expert could list the correct sequence of programs
after SCF to obtain the correct DOS with GGA+U and SO.

Regards,
Lukasz

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Re: [Wien] Dos calcuation

[Peter Blaha]

No.

Am 18.05.2013 12:11, schrieb wasim raja Mondal:

Dear wien2k experts
I am attaching dos for TiC. It is not matching wth UG. Is it corrcet?
Regards
wasim


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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] Dos calcuation

[wasim raja Mondal]

Dear wien2k experts
I am attaching dos for TiC. It is not matching wth UG. Is it corrcet?
Regards
wasim
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[Wien] DOS plots VS band strucutre plots

[Jifeng Sun]

Dear Dr. Blaha,

Thank you for your reply. Your guess is right, I am using LDA+U and those flat 
bands
are f electrons. But I remember I had -orb switch in x lapw1 -up -band -orb. 
Anyway, 
I'll double check. Thank you so much.

Regards,
Jifeng

--
PhD candidate 
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering 
FAMU-FSU College of Engineering
Florida State University
sun at magnet.fsu.edu 

- Original Message -
From: "Peter Blaha" 
To: "A Mailing list for WIEN2k users" 
Sent: Thursday, December 20, 2012 4:21:43 AM
Subject: Re: [Wien] DOS plots VS band strucutre plots

In general it seems to match quite well, with two exceptions:

i) You have a couple of VERY flat bands, which don't show up in the DOS.

The reason for this is your E-mesh (case.int). The DOS is calculated 
ONLY on this E-grid. And you have so flat bands (f-electrons?) that they 
do not fall on this energy grid, but in between.

Try to decrease the delta-E (case.int) unless you get the desired DOS 
for the flat bands.   (I assume, you are using a "good" kmesh for the DOS.)

ii) On the other hand, I can also see some DOS at an energy, where you 
don't have bands 
This leads me to speculate that you are using LDA+U or ... ?
And you forgot to add the -orb switch   to x lapw1 -up -band -orb


PS: Next time create a low resolution jpg file and attach a small file.

Am 20.12.2012 10:11, schrieb wien-bounces at zeus.theochem.tuwien.ac.at:

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] DOS plots VS band strucutre plots

[Peter Blaha]

In general it seems to match quite well, with two exceptions:

i) You have a couple of VERY flat bands, which don't show up in the DOS.

The reason for this is your E-mesh (case.int). The DOS is calculated 
ONLY on this E-grid. And you have so flat bands (f-electrons?) that they 
do not fall on this energy grid, but in between.

Try to decrease the delta-E (case.int) unless you get the desired DOS 
for the flat bands.   (I assume, you are using a "good" kmesh for the DOS.)

ii) On the other hand, I can also see some DOS at an energy, where you 
don't have bands 
This leads me to speculate that you are using LDA+U or ... ?
And you forgot to add the -orb switch   to x lapw1 -up -band -orb


PS: Next time create a low resolution jpg file and attach a small file.

Am 20.12.2012 10:11, schrieb wien-bounces at zeus.theochem.tuwien.ac.at:

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

[Wien] DOS + SO

[Ali ALLAM]

Dear Wien2k users
I am PhD student
I work on wien2k 
I want to calculate the DOS of my material
First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO 
(Spin-Orbit) calculation on the same mesh
For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px 
lapw2 -qtl -so -p
But, the calculation for 'x lapw2 -qtl -so -p' is so long,
My question is if my calculation for the DOS+SO is true, or i must directly 
call the 'x lapw2 -qtl -so -p' after the 'x lapw1 -p' , without calling the 'x 
lapwso -p' ?
Thanks for your help
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - 
FRANCE  
 
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[Wien] DOS of isolated H atom

[Maxim Rakitin]

Dear WIEN2k community,

I am trying to plot DOS for isolated hydrogen atom in a large box 
(20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5; 
0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But 
when I try to plot the total H DOS or total DOS of the cell, I get zero 
values. Does anybody have any idea what I did wrong? Is it possible to 
plot DOS of isolated atoms in principle?

Thank you in advance.

-- 
Best regards,
Maxim Rakitin
South Ural State University
Chelyabinsk, Russia
email: rms85 at physics.susu.ac.ru
web: http://www.susu.ac.ru

[Wien] DOS of isolated H atom

[Fecher, Gerhard]

what do you expect when you try to plot the density of states of a single 
hydrogen atom ?

a delta function at -1 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 Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Maxim Rakitin [rms85 at 
physics.susu.ac.ru]
Gesendet: Montag, 10. September 2012 14:52
An: A Mailing list for WIEN2k users
Betreff: [Wien] DOS of isolated H atom

Dear WIEN2k community,

I am trying to plot DOS for isolated hydrogen atom in a large box
(20x20x20 a.u.), so the H atom is in the center of the cell (0.5; 0.5;
0.5 with P group of symmetry). I use Rmt(H)=0.7 a.u. and 1 k-point. But
when I try to plot the total H DOS or total DOS of the cell, I get zero
values. Does anybody have any idea what I did wrong? Is it possible to
plot DOS of isolated atoms in principle?

Thank you in advance.

--
Best regards,
Maxim Rakitin
South Ural State University
Chelyabinsk, Russia
email: rms85 at physics.susu.ac.ru
web: http://www.susu.ac.ru

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[Wien] DOS

[Peter Blaha]

The message about reading the QTLs is not error, just an information.
spaghetti dedected a case.qtl file (from your DOS calculation and noticed that 
it does not fit
to the bandstructure mesh. Thus one cannot make "fat-bands".

To get rid of the message, either run also thex lapw2 -qtl -band  switch, 
or remove  and case.qtl.

Am 26.04.2012 11:37, schrieb ben amara imen:
> Hello!
>   I'm trying to determine the electronic structure of binary compound but 
> when I plot its DOS, the antisymmetric gap which is an intrinsic property of 
> each binary compound,  have
> not appeared in valence band. .However, when i plot the Band structure this 
> antisymmetric gap appear but xspagetti give this note:
>
>   error reading QTLs (inconsistent qtl-file):
>band:  20  k-point:  38
>execution continued without fat-bands ...
>
>   I have tryed to correct the in1 file but the problem still ( the 
> antissymetric gap have not appeared)
>
>   Can you help me and thanks in advance
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] DOS

[ben amara imen]

Hello!
 I'm trying to determine the electronic structure of binary compound but
when I plot its DOS, the antisymmetric gap which is an intrinsic property
of each binary compound,  have not appeared in valence band. .However, when
i plot the Band structure this antisymmetric gap appear but xspagetti give
this note:

 error reading QTLs (inconsistent qtl-file):
  band:  20  k-point:  38
  execution continued without fat-bands ...

 I have tryed to correct the in1 file but the problem still ( the
antissymetric gap have not appeared)
 Can you help me and thanks in advance
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[Wien] DOS at gamma point

[ali ghafari]

Dear Prof. Blaha and users

I have calculated DOS and band structure, but How can I calculate the DOS at 
the Gamma point??
Best Regards
Ali
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[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

[Madhav Ghimire]

Dear Prof. Blaha,
   Thank you very very much for explaining the difference between results
of DOS and bandstructure with and without SOC. Now i understand their
difference and can visualize the picture nicely.
On your explanation, you raised one very important and interesting point
about the "fat band" plot for bandstructure when SOC is included. I do not
know how to plot this and how it separates the spin up and spin down bands
in band structure.
I would love to know and learn this important point from you sir.
May I bother you again to explain this point.
Thank you.
Best wishes
M. P. Ghimire
NIMS, Tsukuba

On Wed, Apr 11, 2012 at 9:35 PM, Peter Blaha
wrote:

> Of course you get two different DOS plot for up and dn. Add them together
> and you get
> the total DOS corresponding to your bandstructure.
>
> You also get two different DOS for s and d states of an atom, although you
> have only ONE band structure
> and not one bandstructure for s and another one for d-states 
>
> So once again:
>
> Without SO: the eigenvalues for spin-up and dn aer "different" and we
> calculate them separate. Thus you can
> plot both, the bands AND the DOS for spin-up and dn separately.
>
> With SO: all eigenvalues are MIXTURES of spin-up and dn, thus we get them
> only "together" and a normal
> bandstructure has both spins included.
> Do the "fat band" plots for spin-up and dn for your bandstructure, you
> will see that some of your
> bands have spin-up and others have spin-dn character.
> For the DOS we do the same trick. Of course there is only ONE DOS, but we
> project out spin-up leading to
> a spin-up DOS and the same for spin-dn. Thus we get two different DOS
> curves.
>
> Maybe you understand it then.
>
>
> Am 11.04.2012 10:11, schrieb Madhav Ghimire:
>
>> Dear Prof. Blaha,
>> Thank you very much for your prompt reply.
>> I am bit confused with the statement you provided for DOS (my first
>> question).
>> (a) Did you mean that the appearance of DOS plot for spin up and spin
>> down should be coupled to single DOS plot like the band structure. *
>> If it is so, I am not getting it. Rather I am getting two separate DOS
>> for spin up and spin down. How can the problem be resolved?*
>>
>>  OR,
>> (b) Did you mean that we can have both different nature of spin up and
>> spin down DOS.
>> *If it it so, then how is it possible as the SOC couples two spin into
>> one in band structure. So shouldn't it be same? Please explain.*
>>
>>
>> Sorry for the inconvenience
>> I will be very grateful to you for explaining this part again.
>>
>> M. P. Ghimire
>>
>>
>>
>> On Wed, Apr 11, 2012 at 5:09 PM, Madhav Ghimire > gmail.com> ghimire.mpg at gmail.com>**> wrote:
>>
>>Dear Prof. Blaha,
>> Thank you very much for your prompt reply.
>>I am bit confused with the statement you provided for DOS (my first
>> question).
>>(a) Did you mean that the appearance of DOS plot for spin up and spin
>> down should be coupled to single DOS plot like the band structure. *
>>If it is so, I am not getting it. Rather I am getting two separate DOS
>> for spin up and spin down. How can the problem be resolved?*
>>
>>  OR,
>>(b) Did you mean that we can have both different nature of spin up and
>> spin down DOS.
>>*If it it so, then how is it possible as the SOC couples two spin into
>> one in band structure. So shouldn't it be same?* Please explain.
>>
>>For your convenience, I am attaching herewith the DOS plot which are
>> not similar for both spins. (Pls note, y-axis corresponds to DOS
>> (states/ev) and x-axis corresponds to
>>Energy (eV)
>>Sorry for the inconvenience
>>
>>I will be very grateful to you for explaining this part again.
>>
>>M. P. Ghimire
>>
>>
>>On Wed, Apr 11, 2012 at 4:34 PM, Madhav Ghimire > gmail.com> ghimire.mpg at gmail.com>**> wrote:
>>
>>Dear Prof. Blaha,
>> Thank you very much for your prompt reply.
>>I am bit confused with the statement you provided for DOS (my
>> first question).
>>Did you mean that the appearance of DOS plot for spin up and spin
>> down should have same plot like the band structure.
>>  OR, we can have different nature of DOS for spin up and spin
>> down.
>>For your convenience, I am attaching herewith the spin orbit
>> coupled DOS plot whose nature differs in spin up and spin down cases
>> showing the ferromagnetic behaviour.
>>I will be very grateful to you for explaining this part again.
>>Sorry for the inconvenience
>>M. P. Ghimire
>>
>>
>>On Wed, Apr 11, 2012 at 3:20 PM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at > theochem.**tuwien.ac.at>>
>> wrote:
>>
>>SO couples spin-up and dn, thus you get only "one" band
>> structure.
>>
>>Still, you could use the "fat-bands" and indicate the spin-up
>> and dn character of each band.
>>In most cases you will still see a clear domination of either
>> spin

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

[Madhav Ghimire]

Dear Prof. Blaha,
Thank you very much for your prompt reply.
I am bit confused with the statement you provided for DOS (my first
question).
(a) Did you mean that the appearance of DOS plot for spin up and spin down
should be coupled to single DOS plot like the band structure. *
If it is so, I am not getting it. Rather I am getting two separate DOS for
spin up and spin down. How can the problem be resolved?*
 OR,
(b) Did you mean that we can have both different nature of spin up and spin
down DOS.
*If it it so, then how is it possible as the SOC couples two spin into one
in band structure. So shouldn't it be same? Please explain.*

Sorry for the inconvenience
I will be very grateful to you for explaining this part again.

M. P. Ghimire



On Wed, Apr 11, 2012 at 5:09 PM, Madhav Ghimire wrote:

> Dear Prof. Blaha,
> Thank you very much for your prompt reply.
> I am bit confused with the statement you provided for DOS (my first
> question).
> (a) Did you mean that the appearance of DOS plot for spin up and spin down
> should be coupled to single DOS plot like the band structure. *
> If it is so, I am not getting it. Rather I am getting two separate DOS for
> spin up and spin down. How can the problem be resolved?*
>  OR,
> (b) Did you mean that we can have both different nature of spin up and
> spin down DOS.
> *If it it so, then how is it possible as the SOC couples two spin into
> one in band structure. So shouldn't it be same?* Please explain.
> For your convenience, I am attaching herewith the DOS plot which are not
> similar for both spins. (Pls note, y-axis corresponds to DOS (states/ev)
> and x-axis corresponds to Energy (eV)
> Sorry for the inconvenience
>
> I will be very grateful to you for explaining this part again.
>
> M. P. Ghimire
>
>
> On Wed, Apr 11, 2012 at 4:34 PM, Madhav Ghimire  gmail.com>wrote:
>
>> Dear Prof. Blaha,
>> Thank you very much for your prompt reply.
>> I am bit confused with the statement you provided for DOS (my first
>> question).
>> Did you mean that the appearance of DOS plot for spin up and spin down
>> should have same plot like the band structure.
>>  OR, we can have different nature of DOS for spin up and spin down.
>> For your convenience, I am attaching herewith the spin orbit coupled DOS
>> plot whose nature differs in spin up and spin down cases showing the
>> ferromagnetic behaviour.
>> I will be very grateful to you for explaining this part again.
>> Sorry for the inconvenience
>> M. P. Ghimire
>>
>>
>> On Wed, Apr 11, 2012 at 3:20 PM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at> wrote:
>>
>>> SO couples spin-up and dn, thus you get only "one" band structure.
>>>
>>> Still, you could use the "fat-bands" and indicate the spin-up and dn
>>> character of each band.
>>> In most cases you will still see a clear domination of either spin-up or
>>> dn in a single ("mixed")
>>> eigenvalue.
>>> The same we do for the DOS: we simply project out the spin-up/dn
>>> character of each single eigenvalue
>>> and plot the corresponding "partial" DOS. It is like an s and p DOS. A
>>> single eigenvalue may have both,
>>> s and p character, but we project out its s (or p) character.
>>>
>>> No, you cannot "play" with the spin-orbit coupling parameter. This is
>>> NOT an external parameter, but
>>> clearly defined by quantum mechanics (proportional to dV/dr).
>>>
>>> Am 11.04.2012 06:33, schrieb Madhav Ghimire:
>>>
 Dear wien2k developers and users,
 Since few weeks, I am concentrating on the calculations of
 spin-polarized iridates with inclusion of spin-orbit coupling. The guidance
 from Prof. Blaha is greatly appreciated
 for identifying the problem with initso_lapw and sending me the proper
 file. That matter is solved and the scf cycles converges smoothly for
 serial version (for parallel version
 with 32 CPU, I still observe crash in lapw2 etc) PC.
 Now I have one more problem to post. The problem is in DOS plot for
 spin-up and spin-down cases. While performing the LAPW2 calculation, I
 observed two different structure of DOS
 for spin-up and spin-down.  Could anyone tell me how the DOS cases
 differ from that of band structure. If this case is correct I would like to
 know the reason. If not correct, how
 can I correct. By the way, In band structure, I get the coupled
 bandstructure for spin-up and spin down (I mean, the up and down
 bandstructure are same which is due to coupling of
 spin up and spin down bands).
 Similarly, for 5d atoms, the U value is small due to which spin-orbit
 interaction parameter is large (~2 eV). But by using wien2k, I found that
 it generates by itself. In such
 case, how will we know whether the generated parameters are the
 required one for our calculations. Is there any way to change the
 spin-orbit coupling parameter.
 Please help me to solve out this problem. I will be very grateful to you
 Thank you in advance
 W

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

[Peter Blaha]

Of course you get two different DOS plot for up and dn. Add them together and 
you get
the total DOS corresponding to your bandstructure.

You also get two different DOS for s and d states of an atom, although you have 
only ONE band structure
and not one bandstructure for s and another one for d-states 

So once again:

Without SO: the eigenvalues for spin-up and dn aer "different" and we calculate 
them separate. Thus you can
plot both, the bands AND the DOS for spin-up and dn separately.

With SO: all eigenvalues are MIXTURES of spin-up and dn, thus we get them only 
"together" and a normal
bandstructure has both spins included.
Do the "fat band" plots for spin-up and dn for your bandstructure, you will see 
that some of your
bands have spin-up and others have spin-dn character.
For the DOS we do the same trick. Of course there is only ONE DOS, but we 
project out spin-up leading to
a spin-up DOS and the same for spin-dn. Thus we get two different DOS curves.

Maybe you understand it then.


Am 11.04.2012 10:11, schrieb Madhav Ghimire:
> Dear Prof. Blaha,
>  Thank you very much for your prompt reply.
> I am bit confused with the statement you provided for DOS (my first question).
> (a) Did you mean that the appearance of DOS plot for spin up and spin down 
> should be coupled to single DOS plot like the band structure. *
> If it is so, I am not getting it. Rather I am getting two separate DOS for 
> spin up and spin down. How can the problem be resolved?*
>   OR,
> (b) Did you mean that we can have both different nature of spin up and spin 
> down DOS.
> *If it it so, then how is it possible as the SOC couples two spin into one in 
> band structure. So shouldn't it be same? Please explain.*
>
> Sorry for the inconvenience
> I will be very grateful to you for explaining this part again.
>
> M. P. Ghimire
>
>
>
> On Wed, Apr 11, 2012 at 5:09 PM, Madhav Ghimire  > wrote:
>
> Dear Prof. Blaha,
>  Thank you very much for your prompt reply.
> I am bit confused with the statement you provided for DOS (my first 
> question).
> (a) Did you mean that the appearance of DOS plot for spin up and spin 
> down should be coupled to single DOS plot like the band structure. *
> If it is so, I am not getting it. Rather I am getting two separate DOS 
> for spin up and spin down. How can the problem be resolved?*
>   OR,
> (b) Did you mean that we can have both different nature of spin up and 
> spin down DOS.
> *If it it so, then how is it possible as the SOC couples two spin into 
> one in band structure. So shouldn't it be same?* Please explain.
> For your convenience, I am attaching herewith the DOS plot which are not 
> similar for both spins. (Pls note, y-axis corresponds to DOS (states/ev) and 
> x-axis corresponds to
> Energy (eV)
> Sorry for the inconvenience
>
> I will be very grateful to you for explaining this part again.
>
> M. P. Ghimire
>
>
> On Wed, Apr 11, 2012 at 4:34 PM, Madhav Ghimire  > wrote:
>
> Dear Prof. Blaha,
>  Thank you very much for your prompt reply.
> I am bit confused with the statement you provided for DOS (my first 
> question).
> Did you mean that the appearance of DOS plot for spin up and spin 
> down should have same plot like the band structure.
>   OR, we can have different nature of DOS for spin up and spin down.
> For your convenience, I am attaching herewith the spin orbit coupled 
> DOS plot whose nature differs in spin up and spin down cases showing the 
> ferromagnetic behaviour.
> I will be very grateful to you for explaining this part again.
> Sorry for the inconvenience
> M. P. Ghimire
>
>
> On Wed, Apr 11, 2012 at 3:20 PM, Peter Blaha  theochem.tuwien.ac.at > wrote:
>
> SO couples spin-up and dn, thus you get only "one" band structure.
>
> Still, you could use the "fat-bands" and indicate the spin-up and 
> dn character of each band.
> In most cases you will still see a clear domination of either 
> spin-up or dn in a single ("mixed")
> eigenvalue.
> The same we do for the DOS: we simply project out the spin-up/dn 
> character of each single eigenvalue
> and plot the corresponding "partial" DOS. It is like an s and p 
> DOS. A single eigenvalue may have both,
> s and p character, but we project out its s (or p) character.
>
> No, you cannot "play" with the spin-orbit coupling parameter. 
> This is NOT an external parameter, but
> clearly defined by quantum mechanics (proportional to dV/dr).
>
> Am 11.04.2012 06:33, schrieb Madhav Ghimire:
>
> Dear wien2k developers and users,
>  Since few weeks, I am concentrating on the calculations 
> of spin-polarized iridates with 

[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

[Madhav Ghimire]

Dear wien2k developers and users,
Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The guidance
from Prof. Blaha is greatly appreciated for identifying the problem with
initso_lapw and sending me the proper file. That matter is solved and the
scf cycles converges smoothly for serial version (for parallel version with
32 CPU, I still observe crash in lapw2 etc) PC.
Now I have one more problem to post. The problem is in DOS plot for spin-up
and spin-down cases. While performing the LAPW2 calculation, I observed two
different structure of DOS for spin-up and spin-down.  Could anyone tell me
how the DOS cases differ from that of band structure. If this case is
correct I would like to know the reason. If not correct, how can I correct.
By the way, In band structure, I get the coupled bandstructure for spin-up
and spin down (I mean, the up and down bandstructure are same which is due
to coupling of spin up and spin down bands).
Similarly, for 5d atoms, the U value is small due to which spin-orbit
interaction parameter is large (~2 eV). But by using wien2k, I found that
it generates by itself. In such case, how will we know whether the
generated parameters are the required one for our calculations. Is there
any way to change the spin-orbit coupling parameter.
Please help me to solve out this problem. I will be very grateful to you
Thank you in advance
With best regards
-- 
M. P. Ghimire
NIMS, Tsukuba
-- next part --
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[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

[Peter Blaha]

SO couples spin-up and dn, thus you get only "one" band structure.

Still, you could use the "fat-bands" and indicate the spin-up and dn character 
of each band.
In most cases you will still see a clear domination of either spin-up or dn in 
a single ("mixed")
eigenvalue.
The same we do for the DOS: we simply project out the spin-up/dn character of 
each single eigenvalue
and plot the corresponding "partial" DOS. It is like an s and p DOS. A single 
eigenvalue may have both,
s and p character, but we project out its s (or p) character.

No, you cannot "play" with the spin-orbit coupling parameter. This is NOT an 
external parameter, but
clearly defined by quantum mechanics (proportional to dV/dr).

Am 11.04.2012 06:33, schrieb Madhav Ghimire:
> Dear wien2k developers and users,
>  Since few weeks, I am concentrating on the calculations of 
> spin-polarized iridates with inclusion of spin-orbit coupling. The guidance 
> from Prof. Blaha is greatly appreciated
> for identifying the problem with initso_lapw and sending me the proper file. 
> That matter is solved and the scf cycles converges smoothly for serial 
> version (for parallel version
> with 32 CPU, I still observe crash in lapw2 etc) PC.
> Now I have one more problem to post. The problem is in DOS plot for spin-up 
> and spin-down cases. While performing the LAPW2 calculation, I observed two 
> different structure of DOS
> for spin-up and spin-down.  Could anyone tell me how the DOS cases differ 
> from that of band structure. If this case is correct I would like to know the 
> reason. If not correct, how
> can I correct. By the way, In band structure, I get the coupled bandstructure 
> for spin-up and spin down (I mean, the up and down bandstructure are same 
> which is due to coupling of
> spin up and spin down bands).
> Similarly, for 5d atoms, the U value is small due to which spin-orbit 
> interaction parameter is large (~2 eV). But by using wien2k, I found that it 
> generates by itself. In such
> case, how will we know whether the generated parameters are the required one 
> for our calculations. Is there any way to change the spin-orbit coupling 
> parameter.
> Please help me to solve out this problem. I will be very grateful to you
> Thank you in advance
> With best regards
> --
> M. P. Ghimire
> NIMS, Tsukuba
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] DOS map for TiC

[Zhou Bing]

Dear Xavier,
Many thanks for your great helps these days! I am digesting your information 
now, hopefully I will solve my problems based on your instructions.
Have a good day!
Bing



> 
> You have two different solutions:
> 1/ use the w2web interface and select TOTAL DOS
> 2/ edit the case.int file. You will have a file as:
> 
> Title
>   -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
>  1  NUMBER OF DOS-CASES specified below
>  01   total atom, case=column in qtl-header, label
>  11   Atom1 tot
>  12   Atom1 s
>  13   Atom1 p
>  21   Atom2 tot
> 
> At the line 4, you see 2 numbers.
> The first one define the atom number. If you put 0, it means that 
> consider all atoms in the unit cell.
> The second one define the column number in the case.qtl file. If you use 
> the column 1, you will plot the total DOS.
> 
> For more details, look at the userguide, where the case.int file is 
> defined (see TETRA program).
> 
> Best Regards
> 
> Xavier
> 
> 
> 
> 
> On 02/27/2012 04:09 PM, Zhou Bing wrote:.
> > Dear all,
> > I can only produce DOS maps (ps format) for each single orbital such as 
> > d-orbital for Ti, s- and p- orbital for C, however, what I need is a single 
> > DOS map which contains all of the relavent orbitals with different colors, 
> > i.e., like Fig.3-9 and Fig.3-10 in UG.
> > Could you please let me how to fix the problem?
> > Thank you in advance!
> > Bing
> >
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] DOS map for TiC

[Zhou Bing]

Dear all,
I can only produce DOS maps (ps format) for each single orbital such as 
d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS 
map which contains all of the relavent orbitals with different colors, i.e., 
like Fig.3-9 and Fig.3-10 in UG. 
Could you please let me how to fix the problem?
Thank you in advance!
Bing

[Wien] DOS map for TiC

[Rocquefelte]

Just one more detail when you use atom=0, you have not only all the 
atoms in the cell but also the interstitial region.
It really gives you the TOTAL DOS.

In addition, if you want to see only the interstitial region in a 
compound having N atoms you should use atom=N+1.

P.S.: It seems that I do not reply to your question which was more w2web 
question. To have more than one DOS on the screen, you simply have to do 
multiple selections.
Then if you want to plot them in a postscript format, you must use an 
external tool (gnuplot, excel, origin ...) based on the case.dos1, 
case.dos2 ... files or case.dos1ev, case.dos2ev ... files.

Best Regards

Xavier


On 02/27/2012 04:52 PM, Rocquefelte wrote:
> You have two different solutions:
> 1/ use the w2web interface and select TOTAL DOS
> 2/ edit the case.int file. You will have a file as: ou
>
> Title
>  -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
> 1  NUMBER OF DOS-CASES specified below
> 01   total atom, case=column in qtl-header, label
> 11   Atom1 tot
> 12   Atom1 s
> 13   Atom1 p
> 21   Atom2 tot
>
> At the line 4, you see 2 numbers.
> The first one define the atom number. If you put 0, it means that 
> consider all atoms in the unit cell.
> The second one define the column number in the case.qtl file. If you 
> use the column 1, you will plot the total DOS.
>
> For more details, look at the userguide, where the case.int file is 
> defined (see TETRA program).
>
> Best Regards
>
> Xavier
>
>
>
>
> On 02/27/2012 04:09 PM, Zhou Bing wrote:.
>> Dear all,
>> I can only produce DOS maps (ps format) for each single orbital such 
>> as d-orbital for Ti, s- and p- orbital for C, however, what I need is 
>> a single DOS map which contains all of the relavent orbitals with 
>> different colors, i.e., like Fig.3-9 and Fig.3-10 in UG.
>> Could you please let me how to fix the problem?
>> Thank you in advance!
>> Bing
>>
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] DOS map for TiC

[Rocquefelte]

You have two different solutions:
1/ use the w2web interface and select TOTAL DOS
2/ edit the case.int file. You will have a file as:

Title
  -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
 1  NUMBER OF DOS-CASES specified below
 01   total atom, case=column in qtl-header, label
 11   Atom1 tot
 12   Atom1 s
 13   Atom1 p
 21   Atom2 tot

At the line 4, you see 2 numbers.
The first one define the atom number. If you put 0, it means that 
consider all atoms in the unit cell.
The second one define the column number in the case.qtl file. If you use 
the column 1, you will plot the total DOS.

For more details, look at the userguide, where the case.int file is 
defined (see TETRA program).

Best Regards

Xavier




On 02/27/2012 04:09 PM, Zhou Bing wrote:.
> Dear all,
> I can only produce DOS maps (ps format) for each single orbital such as 
> d-orbital for Ti, s- and p- orbital for C, however, what I need is a single 
> DOS map which contains all of the relavent orbitals with different colors, 
> i.e., like Fig.3-9 and Fig.3-10 in UG.
> Could you please let me how to fix the problem?
> Thank you in advance!
> Bing
>
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>