Re: [Wien] Incomplete DOS

2015-09-15 Thread Fecher, Gerhard 
did you check that the file
case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup
are ok ? can you use them to plot the DOS ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 15. September 2015 06:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Incomplete DOS

I want to add that the DOS plotting for the Pd case is quite strange;
The system is magnetic, if I plot spin up, then the y coordinates are [0:1], 
the same happens if I plot both up and dn spin in the same plot, but when I put 
"with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative 
plot does not appear.
This problem I have seen in other systems.
(I have Fedora and the latest WIEN2k)

 Saludos

 Pablo

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

Enviado: lunes, 14 de septiembre de 2015 10:01 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Incomplete DOS

Dear WIEN2k Users,
This seems to be an old problem, see the Mail Archive 2013-02-22 
"Incomplete DOS", but I do not know how to solve.

I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
I put in
  Pd.in1;
***
 00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
***
I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 
80
and in
  Pd.int
***
Pd #Title
 -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
  8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 **
"Emax" was increased to 15.5

In spite of these changes the DOS does not reach Ef.
On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
in the DOS.

  Thanks

Pablo
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Re: [Wien] volume optimistion in doping

2015-09-15 Thread Laurence Marks 
Yes, and no.

You should think about what you really have.

Do you have a compound where the lattice parameter is set by 10^N atoms of
bulk not the dopant. In this case it is incorrect to change the lattice
parameter, but you need a large enough supercell to adequately model the
local relaxations (strain fields).

Alternatively, do you have a true alloy where the overall dopant
concentration is high enough that the lattice parameter changes? In that
case you do have to optimize the volume of the alloy.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Sep 15, 2015 02:57, "Khoirom Kabita"  wrote:

> Dear Sir,
>
> I generally perform volume optimization during calculation of
> materials. Does the same apply for doped materials also.
>
> yours faithfully,
> kabita
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Re: [Wien] Incomplete DOS

2015-09-15 Thread delamora 
Thank you, this solved both problems, the plot is complete and the y axis are 
now correct.
Pablo


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

Enviado: martes, 15 de septiembre de 2015 08:43 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Incomplete DOS

You never told us that you do SO !!

There is another   Emax in case.inso, which you need to increase.

On 09/15/2015 03:39 PM, delamora wrote:
> Gerhard,
> Thanks
> Checking further I tried Fe, I had no problem, it was OK, but when I tried 
> with SO then the plot ended shortly after Ef
> With this information I tried Pd without SO and the plot came OK, I repeated 
> the calculation with SO and again the plot stopped below Ef, only the up spin 
> plot was shown, and the axis were [-1:1]
> So it seems that the problem is with SO
> The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) 
> stop before Ef;
> tail -3 Pd.dos2evup
>-1.279210.00552685
>-1.252000.00518302
>-1.224780.00383628
>
>  Saludos
>
>   Pablo
> 
> De: wien-boun...@zeus.theochem.tuwien.ac.at 
>  en nombre de Fecher, Gerhard 
> 
> Enviado: martes, 15 de septiembre de 2015 02:17 a. m.
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] Incomplete DOS
>
> did you check that the file
> case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup
> are ok ? can you use them to plot the DOS ?
>
> 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-boun...@zeus.theochem.tuwien.ac.at 
> [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
> [delam...@unam.mx]
> Gesendet: Dienstag, 15. September 2015 06:16
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Incomplete DOS
>
> I want to add that the DOS plotting for the Pd case is quite strange;
> The system is magnetic, if I plot spin up, then the y coordinates are [0:1], 
> the same happens if I plot both up and dn spin in the same plot, but when I 
> put "with negative spin-dn DOS" then the y-coordinates are [-1:1], but the 
> negative plot does not appear.
> This problem I have seen in other systems.
> (I have Fedora and the latest WIEN2k)
>
>   Saludos
>
>   Pablo
> 
> De: wien-boun...@zeus.theochem.tuwien.ac.at 
>  en nombre de delamora 
> 
> Enviado: lunes, 14 de septiembre de 2015 10:01 p. m.
> Para: A Mailing list for WIEN2k users
> Asunto: [Wien] Incomplete DOS
>
> Dear WIEN2k Users,
>  This seems to be an old problem, see the Mail Archive 2013-02-22 
> "Incomplete DOS", but I do not know how to solve.
>
>  I am doing Pd;
> FCC a=b=c=3.89A
> But when I plot DOS it does not reach Ef.
> Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
> I put in
>Pd.in1;
> ***
>   00.30  0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
> ***
> I increased the "de" to 15 and in a second run I increased "nbands" from 37 
> to 80
> and in
>Pd.int
> ***
> Pd #Title
>   -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
>8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
>   **
> "Emax" was increased to 15.5
>
> In spite of these changes the DOS does not reach Ef.
> On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
> in the DOS.
>
>Thanks
>
>  Pablo
> ___
> Wien mailing list
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[Wien] Optic

2015-09-15 Thread Lawal Mohammed 
Dear Developers and Users,
I need some guidance.

I understand that in gga/lda the Kohn-Sham eigenstates are regarded as excited 
only when the scissors operator is non zero, is this correct? 
If yes then how valid is optical calculation when the scissors operator is set 
to zero? If no then what bring about the optical excitations that allow 
determination of some optical properties?

Thanks in advance

With Kind regards
Lawal Mohammed


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[Wien] need your help please

2015-09-15 Thread sikander Azam 
Resp. all
I am confused a bit that the Properties like, Electronic structure, optical
and thermoelectric properties are microscopic or macroscopic properties.
Regards
SIkander
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Re: [Wien] Diference in EFG values

2015-09-15 Thread Muhammad Sajjad 
Dear Prof. Stefaan and Blaha
Thank you for your reply.
Actually I have to reduce separation energy to -8.5 Ry because core leakage
issue was appearing with Ge.

If I focus on Co, the useful information is:

*Magnetic moment *

 VASPWIEN2K

Co1 2.530:MMI001:  = 2.35929

Co2 -2.530   :MMI002:  = -2.35900

*Core states *

VASP
   WIEN2K

VRHFIN = Co: d8 s1
E-up(Ry) E-dn(Ry) Occupancy q/sphere
   core-state


1S -557.761897  -557.761629   1.00  1.00
1.T


2S -66.048914 -65.9348801.00  1.00
  1.T


2P* -57.314278-57.2287991.00  1.00
  1.T


2P  -56.225866 -56.1379022.00  2.00
  1.T


3S  -7.605100   -7.363843  1.00  1.00
0.9968 F


3P* -5.003328   -4.767091  1.00  1.00
0.9917 F


3P  -4.866118   -4.631354   2.00  2.00
  0.9909F


3D* -0.699000  -0.490964   2.00  2.00
 0.8948F

 3D
  -0.684578  -0.477338   3.00  0.00
   0.9053F

 4S
  -0.423921  -0.381223   1.00  1.00
0.1768F


If I use -6 Ry as the separation energy then core states are


E-up(Ry) E-dn(Ry) Occupancy q/sphere
   core-state


1S -557.761897  -557.761629   1.00  1.00
1.T


2S -66.048914 -65.9348801.00  1.00
  1.T


2P* -57.314278-57.2287991.00  1.00
  1.T


2P  -56.225866 -56.1379022.00  2.00
  1.T


3S  -7.605100   -7.363843  1.00  1.00
0.9968 T


3P* -5.003328   -4.767091  1.00  1.00
0.9917 F


3P  -4.866118   -4.631354   2.00  2.00
  0.9909F


3D* -0.699000  -0.490964   2.00  2.00
 0.8948F

 3D
  -0.684578  -0.477338   3.00  0.00
   0.9053F

 4S
  -0.423921  -0.381223   1.00  1.00
0.1768F

According to my understanding, core-state with tag F are valence states. AM
I right? If yes then why it is taking 3P states as valence states? The
valence electrons for Co are 3d7, 4s2.

Kind Regards

On Mon, Sep 14, 2015 at 5:16 PM, Peter Blaha 
wrote:

> And of course, make sure that the same DFT functionals are used (not
> comparing DFT+U and DFT alone. This could explain the differences on Co.
>
> PS: In addition, I'd make sure that the basic "electronic structure" is
> identical (magnetic moments, DOS, bands, ...)
>
> On 09/14/2015 04:07 PM, Stefaan Cottenier wrote:
>
>>
>> First guess (assuming everything is numerically converged): do you
>> consider the same electrons as valence electrons both in vasp and wien2k
>> ? It could happen that a 'semicore' state is taken as valence in wien2k
>> and core in vasp. As long as the EFG contribution of these states are
>> small, wien2k and vasp will show no differences. But if you hit a
>> crystal structure where these states have a larger EFG contribution,
>> then the differences will show up.
>>
>> You can find out whether or not this is the case by (1) explicitly
>> taking the same core/valence assignment in both codes, or (2) examining
>> the contribution to the EFG of all different oribitals (or regions of
>> the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9)
>> for the procedure to follow in wien2k.
>>
>> No warranty, just a guess...
>>
>> Stefaan
>>
>>
>> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:
>>
>>> Dear Users
>>>
>>> I run some test calculations for EFG values for different compounds
>>> (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in
>>> agreement with that of previous values. Then I computed the EFG values
>>> with WIEN2K and are in strong agreement with previous as well as VASP
>>> values.
>>>
>>>
>>> But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with
>>> that of VASP values (no previous study

Re: [Wien] Diference in EFG values

2015-09-15 Thread Stefaan Cottenier 

According to my understanding, core-state with tag F are valence states.
AM I right? If yes then why it is taking 3P states as valence states?
The valence electrons for Co are 3d7, 4s2.


You use the words 'valence electrons' in the traditional 'chemical' way 
as states outside the noble gas core. In the context of the DFT, the 
term 'valence electrons' refers to all states that are not forced to 
behave as in a free atom (i.e. they allow to feel the presence of the 
surrounding crystal).


You cannot avoid to use Co-3p as valence states with wien2k, the 
numerics would break down if you didn't.


Your output shows that wien2k has Co-3s and Co-3p as valence states, 
whereas vasp considers these as core states (i.e. they will not 
contribute to the EFG in vasp). Co-3s will never contribute to the EFG 
(spherical), whereas Co-3p could (albeit not very likely).


First consider the suggestion by Peter Blaha: make sure you have 
identical XC-functionals in both codes, and inspect whether all magnetic 
moments and the DOS and band structure pictures agree for both codes.


If that is all right, then use the procedure to which I refered in my 
previous post to isolate the EFG contribution of Co-3p. If that is 
nearly zero, I don't know what is going on. If it would be equal to the 
vasp-wien2k difference, then you have found the origin of your problem.


Stefaan

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Re: [Wien] Incomplete DOS

2015-09-15 Thread delamora 
Gerhard,
Thanks
Checking further I tried Fe, I had no problem, it was OK, but when I tried with 
SO then the plot ended shortly after Ef
With this information I tried Pd without SO and the plot came OK, I repeated 
the calculation with SO and again the plot stopped below Ef, only the up spin 
plot was shown, and the axis were [-1:1] 
So it seems that the problem is with SO
The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) 
stop before Ef;
tail -3 Pd.dos2evup 
  -1.279210.00552685
  -1.252000.00518302
  -1.224780.00383628

Saludos

 Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Fecher, Gerhard 

Enviado: martes, 15 de septiembre de 2015 02:17 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Incomplete DOS

did you check that the file
case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup
are ok ? can you use them to plot the DOS ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 15. September 2015 06:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Incomplete DOS

I want to add that the DOS plotting for the Pd case is quite strange;
The system is magnetic, if I plot spin up, then the y coordinates are [0:1], 
the same happens if I plot both up and dn spin in the same plot, but when I put 
"with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative 
plot does not appear.
This problem I have seen in other systems.
(I have Fedora and the latest WIEN2k)

 Saludos

 Pablo

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

Enviado: lunes, 14 de septiembre de 2015 10:01 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Incomplete DOS

Dear WIEN2k Users,
This seems to be an old problem, see the Mail Archive 2013-02-22 
"Incomplete DOS", but I do not know how to solve.

I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
I put in
  Pd.in1;
***
 00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
***
I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 
80
and in
  Pd.int
***
Pd #Title
 -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
  8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 **
"Emax" was increased to 15.5

In spite of these changes the DOS does not reach Ef.
On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
in the DOS.

  Thanks

Pablo
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Re: [Wien] Incomplete DOS

2015-09-15 Thread delamora 
I meant that the "y" axis were [-1:1]


De: delamora
Enviado: martes, 15 de septiembre de 2015 08:39 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: Incomplete DOS

Gerhard,
Thanks
Checking further I tried Fe, I had no problem, it was OK, but when I tried with 
SO then the plot ended shortly after Ef
With this information I tried Pd without SO and the plot came OK, I repeated 
the calculation with SO and again the plot stopped below Ef, only the up spin 
plot was shown, and the axis were [-1:1]
So it seems that the problem is with SO
The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) 
stop before Ef;
tail -3 Pd.dos2evup
  -1.279210.00552685
  -1.252000.00518302
  -1.224780.00383628

Saludos

 Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Fecher, Gerhard 

Enviado: martes, 15 de septiembre de 2015 02:17 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Incomplete DOS

did you check that the file
case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup
are ok ? can you use them to plot the DOS ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 15. September 2015 06:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Incomplete DOS

I want to add that the DOS plotting for the Pd case is quite strange;
The system is magnetic, if I plot spin up, then the y coordinates are [0:1], 
the same happens if I plot both up and dn spin in the same plot, but when I put 
"with negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative 
plot does not appear.
This problem I have seen in other systems.
(I have Fedora and the latest WIEN2k)

 Saludos

 Pablo

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

Enviado: lunes, 14 de septiembre de 2015 10:01 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Incomplete DOS

Dear WIEN2k Users,
This seems to be an old problem, see the Mail Archive 2013-02-22 
"Incomplete DOS", but I do not know how to solve.

I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
I put in
  Pd.in1;
***
 00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
***
I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 
80
and in
  Pd.int
***
Pd #Title
 -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
  8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 **
"Emax" was increased to 15.5

In spite of these changes the DOS does not reach Ef.
On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
in the DOS.

  Thanks

Pablo
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Re: [Wien] Incomplete DOS

2015-09-15 Thread Peter Blaha 

You never told us that you do SO !!

There is another   Emax in case.inso, which you need to increase.

On 09/15/2015 03:39 PM, delamora wrote:

Gerhard,
Thanks
Checking further I tried Fe, I had no problem, it was OK, but when I tried with 
SO then the plot ended shortly after Ef
With this information I tried Pd without SO and the plot came OK, I repeated 
the calculation with SO and again the plot stopped below Ef, only the up spin 
plot was shown, and the axis were [-1:1]
So it seems that the problem is with SO
The "dos" files (case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup) 
stop before Ef;
tail -3 Pd.dos2evup
   -1.279210.00552685
   -1.252000.00518302
   -1.224780.00383628

 Saludos

  Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at  
en nombre de Fecher, Gerhard 
Enviado: martes, 15 de septiembre de 2015 02:17 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Incomplete DOS

did you check that the file
case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup
are ok ? can you use them to plot the DOS ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 15. September 2015 06:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Incomplete DOS

I want to add that the DOS plotting for the Pd case is quite strange;
The system is magnetic, if I plot spin up, then the y coordinates are [0:1], the same 
happens if I plot both up and dn spin in the same plot, but when I put "with 
negative spin-dn DOS" then the y-coordinates are [-1:1], but the negative plot does 
not appear.
This problem I have seen in other systems.
(I have Fedora and the latest WIEN2k)

  Saludos

  Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at  
en nombre de delamora 
Enviado: lunes, 14 de septiembre de 2015 10:01 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Incomplete DOS

Dear WIEN2k Users,
 This seems to be an old problem, see the Mail Archive 2013-02-22 
"Incomplete DOS", but I do not know how to solve.

 I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
I put in
   Pd.in1;
***
  00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   15.080   emin / de (emax=Ef+de) / nband
***
I increased the "de" to 15 and in a second run I increased "nbands" from 37 to 
80
and in
   Pd.int
***
Pd #Title
  -0.50   0.002   15.500  0.003   #Emin, DE, Emax, Gauss-Broad
   8   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
  **
"Emax" was increased to 15.5

In spite of these changes the DOS does not reach Ef.
On the other hand, when I replace 1/4 of Pd by Ag; Pd3Ag, there is no problem 
in the DOS.

   Thanks

 Pablo
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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:

Re: [Wien] Diference in EFG values

2015-09-15 Thread Muhammad Sajjad 
Right
I forgot to mention about XC potentials. Identical Potentials were used. I
already read the document related to computing EFG by WIEN2K. How to  isolate
the EFG contribution of Co-3p?


On Tue, Sep 15, 2015 at 2:55 PM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:

> According to my understanding, core-state with tag F are valence states.
>> AM I right? If yes then why it is taking 3P states as valence states?
>> The valence electrons for Co are 3d7, 4s2.
>>
>
> You use the words 'valence electrons' in the traditional 'chemical' way as
> states outside the noble gas core. In the context of the DFT, the term
> 'valence electrons' refers to all states that are not forced to behave as
> in a free atom (i.e. they allow to feel the presence of the surrounding
> crystal).
>
> You cannot avoid to use Co-3p as valence states with wien2k, the numerics
> would break down if you didn't.
>
> Your output shows that wien2k has Co-3s and Co-3p as valence states,
> whereas vasp considers these as core states (i.e. they will not contribute
> to the EFG in vasp). Co-3s will never contribute to the EFG (spherical),
> whereas Co-3p could (albeit not very likely).
>
> First consider the suggestion by Peter Blaha: make sure you have identical
> XC-functionals in both codes, and inspect whether all magnetic moments and
> the DOS and band structure pictures agree for both codes.
>
> If that is all right, then use the procedure to which I refered in my
> previous post to isolate the EFG contribution of Co-3p. If that is nearly
> zero, I don't know what is going on. If it would be equal to the
> vasp-wien2k difference, then you have found the origin of your problem.
>
> Stefaan
>
>
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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