Re: [Wien] Volume optimization

[prasad jayasena]

 
Dear Dr. Gerhad

I am not good at programing. So I am not sure whether what I have tried is what 
you have said. I copied the optimize.job below. But it did not work. 


for each i ( \
 case___-5.00 \
 case___-4.00 \
 case___-3.00 \
 case___-2.00 \
 case___-1.00 \
 case0.00 \
 case1.00 \
 casel2.00 \
 case3.00 \
 case4.00 \
 case5.00 \
 )
 
 rm case.struct # NFS-bug
 cp ${i}.struct case.struct
 
 
 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
 # cp ${i}_default.clmsum case.clmsum
 # cp ${i}_default.clmup case.clmup
 # cp ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 # x dstart -p 
 # x dstart -up -p 
 # x dstart -dn -p 
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup && ! -z case.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif
 
 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...) or
 # comment the run_lapw line and activate spinpolarization
 
 x symmetso
 cp ${i}.struct_so case.struct


 cp ${i}_default.clmsum_so case.clmsum
 cp ${i}_default.clmup_so case.clmup
 cp ${i}_default.clmdn_so case.clmdn


 runsp_lapw -p -ec 0.1 -cc 0.0001 -so



If it is possible could you please let me know what is wrong with this script. 
Thank you
Prasad





 On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:  
 
 Depends whether it is spin polarized or not

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

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

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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Re: [Wien] Bandstructure with SOC

[Oleg Rubel]

While awaiting the reply from wien2k team, I would try to consolidate 
output files

cat case.outputso_1 > case.outputso
cat case.outputso_2 >> case.outputso
cat case.outputso_3 >> case.outputso
etc...

Maybe it will help?

Best regards
Oleg

--
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Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 11/8/2019 3:13 PM, prasad jayasena wrote:

Dear Prof. Oleg

I have used 32 processors in the calculation and it has created 32 
outputso_* files. So I do not no whether it is possible and how to do 
single output file with them.


Thank you
Prasad


On Friday, November 8, 2019, 12:56:39 p.m. CST, Oleg Rubel 
 wrote:



It seems that we should expect case.outputso_* files being present
because of the [-p] option in "x lapwso -up -p".

Here is what the manual says:

x spaghetti [-up|dn] [-so] [-p] [-hf] [-enefile]

The -p switch directs spaghetti to use the case.output1_* files of a
k-point parallel lapw1.

It seems that [-p] option in spaghetti switches to correct file names
for lapw1 output files, but does not do it for lapwso for some reason?

In case you have only one file case.outputso_1, maybe you can simply copy it
     cp case.outputso_1 case.outputso


Best regards
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca 
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2019-Nov.-08 12:09, prasad jayasena wrote:
 > Dear wien2k community
 >
 >
 > I am using WIEN2k Version 18.2 and am trying to do a bandstructure 
calculation of a fcc structure with spin-polarized, FM and SOC added. I 
first finished SCF and saved the calculation. Then finished the scf with 
SOC added and saved it.

 >
 > After I tried doing bandstructure. Here is my procedure;
 >  1. created klist_band
 > 2.
 > x lapw1 -band -up -p
 > x lapw1 -band -dn -p
 > x lapwso -up -p
 >
 > x lapw2 -band -qtl -up -p
 >
 > All these runs finished correct.
 >
 > 3. I added the E_fermi in case.insp
 > 4. xspaghetti -so -up -p
 >
 > But at this step I get errors and all the files spaghettiup_ps, 
spaghettiup_ene,  outputspup,  irrepsoup, bandsup.agr  are empty.

 >
 > In upspaghetti.def I get the following.
 > 5, 'case.insp',        'old',    'formatted',0
 > 6, 'case.outputspup',    'unknown','formatted',0
 > 9, 'case.qtlup',          'unknown','formatted',0
 > 10,'case.spaghettiup_ene','unknown','formatted',0
 > 11,'case.spaghettiup_ps', 'unknown','formatted',0
 > 20,'case.struct',      'old',    'formatted',0
 > 30,'case.irrepsoup',          'unknown','formatted',0
 > 40,'case.bandsup.agr',      'unknown','formatted',0
 > 7, 'case.outputso',  'old','formatted',0
 >
 >
 > In the slurm job file I see the following message .
 >
 > case.outputso created from 0 parallel files
 >    ERROR IN OPENING UNIT:          7
 >          FILENAME:
 >  case.outputso
 >      STATUS: old          FORM:formatted
 > OPEN FAILED
 > 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w
 >
 >
 > Can someone identify the problem with this ? I appreciate your 
suggestion very much.

 >
 > Thank you
 > Prasad

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 >
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Re: [Wien] Bandstructure with SOC

[prasad jayasena]

 Dear Karel

Lapw1 does not run with -so. I already have included -so in lapw2. I noticed I 
have not put -so in spaghetti in the email. But my actual run includes it. 
Unfortunately it does not give me the plot.

Thank you for your time on behalf of me.

prasad 


 On Friday, November 8, 2019, 11:37:59 a.m. CST, Karel Vyborny 
 wrote:  
 
 Try using -so with lapw1, lapw2 (and if needed also with lapwso)

KV


--- x ---
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Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 8 Nov 2019, prasad jayasena wrote:

> Dear wien2k community
>
>
> I am using WIEN2k Version 18.2 and am trying to do a bandstructure 
> calculation of a fcc structure with spin-polarized, FM and SOC added. I 
> first finished SCF and saved the calculation. Then finished the scf with 
> SOC added and saved it.
>
> After I tried doing bandstructure. Here is my procedure;
> 1. created klist_band
> 2.
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -p
>
> x lapw2 -band -qtl -up -p
>
> All these runs finished correct.
>
> 3. I added the E_fermi in case.insp
> 4. xspaghetti -so -up -p
>
> But at this step I get errors and all the files spaghettiup_ps, 
> spaghettiup_ene,  outputspup,  irrepsoup, bandsup.agr  are empty.
>
> In upspaghetti.def I get the following.
> 5, 'case.insp',        'old',    'formatted',0
> 6, 'case.outputspup',    'unknown','formatted',0
> 9, 'case.qtlup',          'unknown','formatted',0
> 10,'case.spaghettiup_ene','unknown','formatted',0
> 11,'case.spaghettiup_ps', 'unknown','formatted',0
> 20,'case.struct',      'old',    'formatted',0
> 30,'case.irrepsoup',          'unknown','formatted',0
> 40,'case.bandsup.agr',      'unknown','formatted',0
> 7, 'case.outputso',  'old','formatted',0
>
>
> In the slurm job file I see the following message .
>
> case.outputso created from 0 parallel files
>  ERROR IN OPENING UNIT:          7
>        FILENAME:
> case.outputso
>    STATUS: old          FORM:formatted
> OPEN FAILED
> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w
>
>
> Can someone identify the problem with this ? I appreciate your suggestion 
> very much.
>
> Thank you
> Prasad
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Re: [Wien] Bandstructure with SOC

[prasad jayasena]

 Dear Prof. Oleg

I have used 32 processors in the calculation and it has created 32 outputso_* 
files. So I do not no whether it is possible and how to do single output file 
with them.

Thank you
Prasad


 On Friday, November 8, 2019, 12:56:39 p.m. CST, Oleg Rubel 
 wrote:  
 
 It seems that we should expect case.outputso_* files being present 
because of the [-p] option in "x lapwso -up -p".

Here is what the manual says:

x spaghetti [-up|dn] [-so] [-p] [-hf] [-enefile]

The -p switch directs spaghetti to use the case.output1_* files of a 
k-point parallel lapw1.

It seems that [-p] option in spaghetti switches to correct file names 
for lapw1 output files, but does not do it for lapwso for some reason?

In case you have only one file case.outputso_1, maybe you can simply copy it
    cp case.outputso_1 case.outputso


Best regards
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2019-Nov.-08 12:09, prasad jayasena wrote:
> Dear wien2k community
> 
> 
> I am using WIEN2k Version 18.2 and am trying to do a bandstructure 
> calculation of a fcc structure with spin-polarized, FM and SOC added. I first 
> finished SCF and saved the calculation. Then finished the scf with SOC added 
> and saved it.
> 
> After I tried doing bandstructure. Here is my procedure;
>  1. created klist_band
> 2.
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -p
> 
> x lapw2 -band -qtl -up -p
> 
> All these runs finished correct.
> 
> 3. I added the E_fermi in case.insp
> 4. xspaghetti -so -up -p
> 
> But at this step I get errors and all the files spaghettiup_ps, 
> spaghettiup_ene,  outputspup,  irrepsoup, bandsup.agr  are empty.
> 
> In upspaghetti.def I get the following.
> 5, 'case.insp',        'old',    'formatted',0
> 6, 'case.outputspup',    'unknown','formatted',0
> 9, 'case.qtlup',          'unknown','formatted',0
> 10,'case.spaghettiup_ene','unknown','formatted',0
> 11,'case.spaghettiup_ps', 'unknown','formatted',0
> 20,'case.struct',      'old',    'formatted',0
> 30,'case.irrepsoup',          'unknown','formatted',0
> 40,'case.bandsup.agr',      'unknown','formatted',0
> 7, 'case.outputso',  'old','formatted',0
> 
> 
> In the slurm job file I see the following message .
> 
> case.outputso created from 0 parallel files
>    ERROR IN OPENING UNIT:          7
>          FILENAME:
>  case.outputso
>      STATUS: old          FORM:formatted
> OPEN FAILED
> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w
> 
> 
> Can someone identify the problem with this ? I appreciate your suggestion 
> very much.
> 
> Thank you
> Prasad
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Re: [Wien] Bandstructure with SOC

[Oleg Rubel]

It seems that we should expect case.outputso_* files being present 
because of the [-p] option in "x lapwso -up -p".


Here is what the manual says:

x spaghetti [-up|dn] [-so] [-p] [-hf] [-enefile]

The -p switch directs spaghetti to use the case.output1_* files of a 
k-point parallel lapw1.


It seems that [-p] option in spaghetti switches to correct file names 
for lapw1 output files, but does not do it for lapwso for some reason?


In case you have only one file case.outputso_1, maybe you can simply copy it
cp case.outputso_1 case.outputso


Best regards
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2019-Nov.-08 12:09, prasad jayasena wrote:

Dear wien2k community


I am using WIEN2k Version 18.2 and am trying to do a bandstructure calculation 
of a fcc structure with spin-polarized, FM and SOC added. I first finished SCF 
and saved the calculation. Then finished the scf with SOC added and saved it.

After I tried doing bandstructure. Here is my procedure;
  1. created klist_band
2.
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p

x lapw2 -band -qtl -up -p

All these runs finished correct.

3. I added the E_fermi in case.insp
4. xspaghetti -so -up -p

But at this step I get errors and all the files spaghettiup_ps, 
spaghettiup_ene,  outputspup,   irrepsoup, bandsup.agr   are empty.

In upspaghetti.def I get the following.
5, 'case.insp', 'old','formatted',0
6, 'case.outputspup', 'unknown','formatted',0
9, 'case.qtlup',  'unknown','formatted',0
10,'case.spaghettiup_ene','unknown','formatted',0
11,'case.spaghettiup_ps', 'unknown','formatted',0
20,'case.struct',   'old','formatted',0
30,'case.irrepsoup',  'unknown','formatted',0
40,'case.bandsup.agr',   'unknown','formatted',0
7, 'case.outputso',  'old','formatted',0


In the slurm job file I see the following message .

case.outputso created from 0 parallel files
   ERROR IN OPENING UNIT:   7
 FILENAME:
  case.outputso
 STATUS: old  FORM:formatted
OPEN FAILED
0.001u 0.009s 0:00.10 0.0%  0+0k 8784+0io 28pf+0w


Can someone identify the problem with this ? I appreciate your suggestion very 
much.

Thank you
Prasad
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Re: [Wien] Bandstructure with SOC

[Karel Vyborny]

Try using -so with lapw1, lapw2 (and if needed also with lapwso)

KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 8 Nov 2019, prasad jayasena wrote:


Dear wien2k community


I am using WIEN2k Version 18.2 and am trying to do a bandstructure 
calculation of a fcc structure with spin-polarized, FM and SOC added. I 
first finished SCF and saved the calculation. Then finished the scf with 
SOC added and saved it.


After I tried doing bandstructure. Here is my procedure;
1. created klist_band
2.
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p

x lapw2 -band -qtl -up -p

All these runs finished correct.

3. I added the E_fermi in case.insp
4. xspaghetti -so -up -p

But at this step I get errors and all the files spaghettiup_ps, 
spaghettiup_ene,  outputspup,   irrepsoup, bandsup.agr   are empty.

In upspaghetti.def I get the following.
5, 'case.insp', 'old','formatted',0
6, 'case.outputspup', 'unknown','formatted',0
9, 'case.qtlup',  'unknown','formatted',0
10,'case.spaghettiup_ene','unknown','formatted',0
11,'case.spaghettiup_ps', 'unknown','formatted',0
20,'case.struct',   'old','formatted',0
30,'case.irrepsoup',  'unknown','formatted',0
40,'case.bandsup.agr',   'unknown','formatted',0
7, 'case.outputso',  'old','formatted',0


In the slurm job file I see the following message .

case.outputso created from 0 parallel files
 ERROR IN OPENING UNIT:   7
   FILENAME:
case.outputso
   STATUS: old  FORM:formatted
OPEN FAILED
0.001u 0.009s 0:00.10 0.0%  0+0k 8784+0io 28pf+0w


Can someone identify the problem with this ? I appreciate your suggestion very 
much.

Thank you
Prasad
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[Wien] Bandstructure with SOC

[prasad jayasena]

Dear wien2k community


I am using WIEN2k Version 18.2 and am trying to do a bandstructure calculation 
of a fcc structure with spin-polarized, FM and SOC added. I first finished SCF 
and saved the calculation. Then finished the scf with SOC added and saved it.

After I tried doing bandstructure. Here is my procedure;
 1. created klist_band
2. 
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p

x lapw2 -band -qtl -up -p 

All these runs finished correct.

3. I added the E_fermi in case.insp
4. xspaghetti -so -up -p

But at this step I get errors and all the files spaghettiup_ps, 
spaghettiup_ene,  outputspup,   irrepsoup, bandsup.agr   are empty. 

In upspaghetti.def I get the following. 
5, 'case.insp', 'old','formatted',0
6, 'case.outputspup', 'unknown','formatted',0
9, 'case.qtlup',  'unknown','formatted',0
10,'case.spaghettiup_ene','unknown','formatted',0
11,'case.spaghettiup_ps', 'unknown','formatted',0
20,'case.struct',   'old','formatted',0
30,'case.irrepsoup',  'unknown','formatted',0
40,'case.bandsup.agr',   'unknown','formatted',0
7, 'case.outputso',  'old','formatted',0


In the slurm job file I see the following message .

case.outputso created from 0 parallel files
  ERROR IN OPENING UNIT:   7
FILENAME: 
 case.outputso  
STATUS: old  FORM:formatted  
OPEN FAILED
0.001u 0.009s 0:00.10 0.0%  0+0k 8784+0io 28pf+0w


Can someone identify the problem with this ? I appreciate your suggestion very 
much.

Thank you
Prasad
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[Abderrahmane Reggad]

Thanks for the answers

The electronic structure of the Au is [Xe]4f145d106s1   and that of Au+ is [
Xe]4f145d10 .  Does the fullness of the d orbitals which make the magnetic
moment of Au metal zero ? and what about the s electron in the 6 shell?



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

[Peter Blaha]

Au has an odd number of electrons, so it is NOT a paired system.

The Au atom is spinpolarized and fcc Au at some (probably very large) 
lattice parameter will behave like a single Au atom.


Zn or Cd are paired electron systems.

On 11/8/19 2:12 PM, Abderrahmane Reggad wrote:


Can we get the NM structure of fcc Fe which gives a zero moment when
we use spin polarized calculation? Is it the FSM procedure the good
choice?

I have to mention that the fe metal is an unpaired electron system 
wheras the Au  metal is a paired electron system. Can we get a 
ferromagnetic solution for a Fcc Au metal?





--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
Algeria

Tel: +213(0)561861963 - Algeria

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[Tran, Fabien]

Yes using FSM for Fe and Au is a good idea, but the lattice constant at which 
you do the calculations is important.




From: Wien  on behalf of Abderrahmane 
Reggad 
Sent: Friday, November 8, 2019 2:12 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations

 Can we get the NM structure of fcc Fe which gives a zero moment when we use 
spin polarized calculation? Is it the FSM procedure the good choice?
I have to mention that the fe metal is an unpaired electron system wheras the 
Au  metal is a paired electron system. Can we get a ferromagnetic solution for 
a Fcc Au metal?




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

[Abderrahmane Reggad]

  Can we get the NM structure of fcc Fe which gives a zero moment when we
use spin polarized calculation? Is it the FSM procedure the good choice?
I have to mention that the fe metal is an unpaired electron system wheras
the Au  metal is a paired electron system. Can we get a ferromagnetic
solution for a Fcc Au metal?




-- 
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
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Re: [Wien] new mBJ parameters (PHYSICAL REVIEW B99, 035139 (2019))

[Tran, Fabien]

Hi,

Don't use these parameters with WIEN2k, because they were

proposed to be used with pseudo-potentials codes and are not adapted

for all-electron codes like WIEN2k. If you want to study perovskites, then

use the parameters of Jishi et al. (option 4) that you already know.


FT



From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Friday, November 8, 2019 1:36 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] new mBJ parameters (PHYSICAL REVIEW B99, 035139 (2019))

Dear Dr. Tran,

I found a RRB paper [1] where the authors have re-parameterized the c parameter.

cfit=2.2507?0.03376L (L=0 for 3D systems).

As we need A,B,e and c to do a mBJ calculation.
Could you please estimate and tell us (or add one more mBJ option in Wien2K) 
the values of above parameters from this paper?
[1]. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.99.035139

regards
Bhamu

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[Wien] new mBJ parameters (PHYSICAL REVIEW B99, 035139 (2019))

[Dr. K. C. Bhamu]

Dear Dr. Tran,

I found a RRB paper [1] where the authors have re-parameterized the c
parameter.

cfit=2.2507−0.03376L (L=0 for 3D systems).

As we need A,B,e and c to do a mBJ calculation.
Could you please estimate and tell us (or add one more mBJ option in
Wien2K) the values of above parameters from this paper?
[1]. https://journals.aps.org/prb/pdf/10.1103/PhysRevB.99.035139

regards
Bhamu
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Re: [Wien] Beween non spin polarized and spin polarized calculations

[Abderrahmane Reggad]

Sorry for the error

What is the difference between the two cases: fcc Fe an fcc Au?

In the first case (fcc Fe), there is a ferromagnetic solution with
magnetic moment equal to 0.96 MB but it's higher in energy than NM
solution

and

in the second case ( fcc Au) the spin polarized calculation converges
to a zero moment solution
which should be identical to the non spin polarized one.


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

[Abderrahmane Reggad]

Thanks Gerhard for the information

Best regards

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

[Abderrahmane Reggad]

Thanks tran for your anwser

What is the difference between the two cases: fcc Fe an fcc Au?

In the first case, there is a ferromagnetic solution with  magnetic moment
equal to 0.96 MB but it's higher in energy than NM solution and the second
solution the spin polarized calculation converges to a zero moment solution
which should be identical to the non spin polarized one.

Best regards

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

[Fecher, Gerhard]

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

Ciao
Gerhard

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


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

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

Hello wien2k users

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

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

Best regards

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

[Tran, Fabien]

Hello,


That means that FCC NM is more stable than FCC FM. Besides, from my own 
calculations

PBE gives basically the same total energy for NM and FM when FCC structure is 
used,

while PBEsol should give NM as more stable. I optimized the lattice constant 
separately

for the NM and FM calculations, and the lattice constant is smaller in the NM 
phase.

How to proceed depends on the goal of your study.


F. Tran



From: Wien  on behalf of Abderrahmane 
Reggad 
Sent: Friday, November 8, 2019 10:39 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Beween non spin polarized and spin polarized calculations


Hello wien2k users

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

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

Best regards

--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria
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[Wien] Beween non spin polarized and spin polarized calculations

[Abderrahmane Reggad]

Hello wien2k users

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

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

Best regards

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