Re: [Wien] Basic question of convergence of structure

[shamik chakrabarti]

Dear Prof. Marks and Wien2k users,

  The structure 2 is taking almost 150 iterations for each structure
(during volume optimization) and at each step I have to change iqtslave to
0 as there appears an error semicore band ranges are too large. After
converging with iqtslave 0 I am changing it to 1 again for final
convergence. Doing these are taking unnecessary time. Do you think that I
should continue or abandoned it & take structure 1 which converge in
maximum 25 iterations without showing any error.

Looking forward to hearing from you.

with regards,

On Tue, 19 Mar 2024 at 22:21, shamik chakrabarti 
wrote:

> Thank you Prof. Marks, yes the composition is same & also the k-points are
> same. For 10% uncertainty I would go and complete the calculation for
> structure 2.
>
> On Tue, 19 Mar 2024 at 22:07, Laurence Marks 
> wrote:
>
>> Assuming that the composition is the same and the technical parameters
>> are comparable, I would say that there is a 90% probability that the one
>> that converged in 25 iterations is lower in energy -- and a 10% uncertainty.
>>
>> ---
>> Professor Laurence Marks (Laurie)
>> www.numis.northwestern.edu
>> https://scholar.google.com/citations?user=zmHhI9gJ=en
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Tue, Mar 19, 2024, 21:25 shamik chakrabarti 
>> wrote:
>>
>>> Dear Wien2k users,
>>>
>>>I have a basic question regarding convergence
>>> achieved in structural model. If we see that one type of structure (with
>>> definite space group symmetry) converge smoothly with much less number of
>>> iteration ~ 25 iterations while another type of structure with primitive
>>> lattice converge with a large number iterations ~ 100 iterations, can we
>>> qualitatively conclude that structure 1 is more stable & correct structure
>>> in comparison to structure 2, before simulating energy of the two
>>> structures for comparison.
>>>
>>> Looking forward to your response eagerly.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
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>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
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>>
>
>
> --
> 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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Re: [Wien] Basic question of convergence of structure

[shamik chakrabarti]

Thank you Prof. Marks, yes the composition is same & also the k-points are
same. For 10% uncertainty I would go and complete the calculation for
structure 2.

On Tue, 19 Mar 2024 at 22:07, Laurence Marks 
wrote:

> Assuming that the composition is the same and the technical parameters are
> comparable, I would say that there is a 90% probability that the one that
> converged in 25 iterations is lower in energy -- and a 10% uncertainty.
>
> ---
> Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gJ=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Mar 19, 2024, 21:25 shamik chakrabarti 
> wrote:
>
>> Dear Wien2k users,
>>
>>I have a basic question regarding convergence
>> achieved in structural model. If we see that one type of structure (with
>> definite space group symmetry) converge smoothly with much less number of
>> iteration ~ 25 iterations while another type of structure with primitive
>> lattice converge with a large number iterations ~ 100 iterations, can we
>> qualitatively conclude that structure 1 is more stable & correct structure
>> in comparison to structure 2, before simulating energy of the two
>> structures for comparison.
>>
>> Looking forward to your response eagerly.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> 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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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Basic question of convergence of structure

[Laurence Marks]

Assuming that the composition is the same and the technical parameters are
comparable, I would say that there is a 90% probability that the one that
converged in 25 iterations is lower in energy -- and a 10% uncertainty.

---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Mar 19, 2024, 21:25 shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>I have a basic question regarding convergence
> achieved in structural model. If we see that one type of structure (with
> definite space group symmetry) converge smoothly with much less number of
> iteration ~ 25 iterations while another type of structure with primitive
> lattice converge with a large number iterations ~ 100 iterations, can we
> qualitatively conclude that structure 1 is more stable & correct structure
> in comparison to structure 2, before simulating energy of the two
> structures for comparison.
>
> Looking forward to your response eagerly.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
> 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
>
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[Wien] Basic question of convergence of structure

[shamik chakrabarti]

Dear Wien2k users,

   I have a basic question regarding convergence
achieved in structural model. If we see that one type of structure (with
definite space group symmetry) converge smoothly with much less number of
iteration ~ 25 iterations while another type of structure with primitive
lattice converge with a large number iterations ~ 100 iterations, can we
qualitatively conclude that structure 1 is more stable & correct structure
in comparison to structure 2, before simulating energy of the two
structures for comparison.

Looking forward to your response eagerly.

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] Basic Question on ELNES.

[Fecher, Gerhard]

n=3 l=2 is not the M_2,3 absorption edge,
please check a textbook on the notation of the X-ray absorption edges

(3d states of Fe are in the valence band anyway !)

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Pranjal 
Nandi [pna...@ub.edu]
Gesendet: Montag, 18. März 2024 20:53
An: 曹迎迎 via Wien
Betreff: [Wien] Basic Question on ELNES.

Dear All,

I am a little confused on a basic knowledge.

In the ELNES programme where we design the innes file, there is an option to 
specify either K, L23 edge or put the values of n

When I choose L23, the values of n and l are automatically set to n=2 and l=1 .


  1.  Does it mean that when it calculates, it calculates for only the p 
electrons in the L shell? Or it takes the contribution of both, s & p? (I think 
it will be only p as the s orbitals do not participate in any interaction)



  1.  I am asking because if I want to calculate the M23 edge (for Iron as an 
example), is n=3 and l=2 the right parameter? That way it will calculate d 
orbital electrons only. But is it ok to ignore the contribution of p orbital? 
Maybe yes, because only the d electrons participate….but I am a little confused 
here.

It would be helpful if someone could kindly clarify this doubt for me.

Thank you.

Regards,
Pranjal


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[Wien] Basic Question on ELNES.

[Pranjal Nandi]

Dear All,

I am a little confused on a basic knowledge.

In the ELNES programme where we design the innes file, there is an option to 
specify either K, L23 edge or put the values of n

When I choose L23, the values of n and l are automatically set to n=2 and l=1 .


  1.  Does it mean that when it calculates, it calculates for only the p 
electrons in the L shell? Or it takes the contribution of both, s & p? (I think 
it will be only p as the s orbitals do not participate in any interaction)



  1.  I am asking because if I want to calculate the M23 edge (for Iron as an 
example), is n=3 and l=2 the right parameter? That way it will calculate d 
orbital electrons only. But is it ok to ignore the contribution of p orbital? 
Maybe yes, because only the d electrons participate….but I am a little confused 
here.

It would be helpful if someone could kindly clarify this doubt for me.

Thank you.

Regards,
Pranjal


Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir 
informacio confidencial o protegida legalment i s’adreca exclusivament a la 
persona o entitat destinataria. Si no consteu com a destinatari final o no 
teniu l’encarrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, 
modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu 
rebut per error, informeu-ne el remitent i elimineu del sistema tant el 
missatge com els fitxers adjunts que hi pugui haver.

Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener 
informacion confidencial o legalmente protegida y esta exclusivamente dirigido 
a la persona o entidad destinataria. Si usted no consta como destinatario final 
ni es la persona encargada de recibirlo, no esta autorizado a leerlo, 
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lo ha recibido por error, informe de ello al remitente y elimine del sistema 
tanto el mensaje como los ficheros adjuntos que pueda contener.

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Re: [Wien] Basic question regarding mixing parameter & force optimization

[shamik chakrabarti]

Dear Prof. Marks,

   Thank you for your explanations Sir. Comments
are very informative.

with regards,

On Wed, 6 Oct 2021 at 18:30, Laurence Marks 
wrote:

> Some mixer and optimization comments, to clarify.
>
> 99.999% of cases where there are convergence problems are due to:
>
> 1) Inappropriate physics. A bad model does not have to have a fixed-point
> solution, that is there may be no converged solution. (Nothing says there
> has to be.)
>
> 2) Inappropriate numerics. For instance, a functional that jumps around
> very noisily may not be smooth. I know this can happen for 4f electrons
> using -eece.
>
> 3) Discontinuity at the solution. There is such a discontinuity
> (electronic phase transition) for systems such as isolated Fe atoms without
> spin, T=0.
>
> 4) User error. I recently ran a case with 16 symmetry elements which only
> should have had 8. While it came close, it would not converge.
>
> Sometimes the pseudo-forces are quite bad with large density residues, so
> MSR1a can be slow. There can also be issues if the electron-phonon coupling
> is large.
>
> PORT is sometimes better, particularly with repetitive calculations such
> as lattice parameter optimizations. However, it is very sensitive to
> inconsistent forces and energies.
>
> In my opinion NEWT & NEWT1 should be removed. My opinion.
>
> Always look first at how the model is setup.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
> ___
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Basic question regarding mixing parameter & force optimization

[Laurence Marks]

Some mixer and optimization comments, to clarify.

99.999% of cases where there are convergence problems are due to:

1) Inappropriate physics. A bad model does not have to have a fixed-point
solution, that is there may be no converged solution. (Nothing says there
has to be.)

2) Inappropriate numerics. For instance, a functional that jumps around
very noisily may not be smooth. I know this can happen for 4f electrons
using -eece.

3) Discontinuity at the solution. There is such a discontinuity (electronic
phase transition) for systems such as isolated Fe atoms without spin, T=0.

4) User error. I recently ran a case with 16 symmetry elements which only
should have had 8. While it came close, it would not converge.

Sometimes the pseudo-forces are quite bad with large density residues, so
MSR1a can be slow. There can also be issues if the electron-phonon coupling
is large.

PORT is sometimes better, particularly with repetitive calculations such as
lattice parameter optimizations. However, it is very sensitive to
inconsistent forces and energies.

In my opinion NEWT & NEWT1 should be removed. My opinion.

Always look first at how the model is setup.

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
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Re: [Wien] Basic question regarding mixing parameter & force optimization

[Tran, Fabien]

I think that the original question of Shamik concerns PORT, and not MSR1. In 
some cases, in particular with non-standard potentials, I could converge only 
with PORT and with a very small mixing (typically 0.02). Then, I was checking 
what happens if the calculation is restarted (after a save_lapw) with normal 
mixing scheme (MSR1 with 0.20), and in most cases (but not all) it was ok (no 
pseudo-convergence).


From: Wien  on behalf of Laurence 
Marks 
Sent: Wednesday, October 6, 2021 9:48 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Basic question regarding mixing parameter & force 
optimization

On Wed, Oct 6, 2021, 2:20 AM Tran, Fabien 
mailto:fabien.t...@tuwien.ac.at>> wrote:
0.01 should in principle leads to slower convergence, except of course if 0.2 
is too large and does not allow for convergence at all.

Sorry, but this is not how the mixing code works. The input parameter mainly 
controls the maximum unpredicted step, and small values trigger a few internal 
parameters to be more conservative. If you do "grep :MIX *.scf" you can see how 
the GREED is dynamically changing.

The commonly seen statement in dft folklore "reduce the mixing factor if it 
does not converge" is a misunderstanding of the math.

If the convergence can be achieved properly with 0.2 and 0.01, then the results 
should be identical.


From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Sent: Wednesday, October 6, 2021 8:29 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Basic question regarding mixing parameter & force optimization

Dear Wien2k users,

 I have few questions regarding mixing parameters & 
force optimization
(1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the 
convergence will come slowly?
(2) Whether it will be accurate?
(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?

Any response will be eagerly awaited.

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] Basic question regarding mixing parameter & force optimization

[Laurence Marks]

NEWT is obsolete.

Also, as I said before, unfortunately Fabien's answer iwas not really
right. 邏

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Wed, Oct 6, 2021, 2:32 AM shamik chakrabarti 
wrote:

> Dear Prof. Tran,
>
>  Sorry to bother you again. What about changing PORT
> to NEWT/NEW1 for force convergence?
>
> with regards,
>
> On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti 
> wrote:
>
>> Dear Prof. Tran,
>>
>> Thank you for your reply. It removes my confusion :)
>>
>> On Wed, 6 Oct 2021 at 12:50, Tran, Fabien 
>> wrote:
>>
>>> 0.01 should in principle leads to slower convergence, except of course
>>> if 0.2 is too large and does not allow for convergence at all.
>>>
>>> If the convergence can be achieved properly with 0.2 and 0.01, then the
>>> results should be identical.
>>>
>>> 
>>> From: Wien  on behalf of
>>> shamik chakrabarti 
>>> Sent: Wednesday, October 6, 2021 8:29 AM
>>> To: A Mailing list for WIEN2k users
>>> Subject: [Wien] Basic question regarding mixing parameter & force
>>> optimization
>>>
>>> Dear Wien2k users,
>>>
>>>  I have few questions regarding mixing
>>> parameters & force optimization
>>> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
>>> convergence will come slowly?
>>> (2) Whether it will be accurate?
>>> (3) If we do not get force convergence with PORT should we go for
>>> NEWT/NEW1?
>>>
>>> Any response will be eagerly awaited.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AeH8ocuBlj6QnBeXz1yjLTXMMMVGavZsN8yjUCEhdnkdHVA_SY5PHr52gUxZHAItMn3_6w$>
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>>>
>>
>>
>> --
>> 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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Re: [Wien] Basic question regarding mixing parameter & force optimization

[Laurence Marks]

On Wed, Oct 6, 2021, 2:20 AM Tran, Fabien  wrote:

> 0.01 should in principle leads to slower convergence, except of course if
> 0.2 is too large and does not allow for convergence at all.
>

Sorry, but this is not how the mixing code works. The input parameter
mainly controls the maximum unpredicted step, and small values trigger a
few internal parameters to be more conservative. If you do "grep :MIX
*.scf" you can see how the GREED is dynamically changing.

The commonly seen statement in dft folklore "reduce the mixing factor if it
does not converge" is a misunderstanding of the math.

>
> If the convergence can be achieved properly with 0.2 and 0.01, then the
> results should be identical.
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> Sent: Wednesday, October 6, 2021 8:29 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Basic question regarding mixing parameter & force
> optimization
>
> Dear Wien2k users,
>
>  I have few questions regarding mixing parameters
> & force optimization
> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
> convergence will come slowly?
> (2) Whether it will be accurate?
> (3) If we do not get force convergence with PORT should we go for
> NEWT/NEW1?
>
> Any response will be eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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>  small
>
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Re: [Wien] Basic question regarding mixing parameter & force optimization

[shamik chakrabarti]

Dear Prof. Tran,

 Sorry to bother you again. What about changing PORT to
NEWT/NEW1 for force convergence?

with regards,

On Wed, 6 Oct 2021 at 12:57, shamik chakrabarti 
wrote:

> Dear Prof. Tran,
>
> Thank you for your reply. It removes my confusion :)
>
> On Wed, 6 Oct 2021 at 12:50, Tran, Fabien 
> wrote:
>
>> 0.01 should in principle leads to slower convergence, except of course if
>> 0.2 is too large and does not allow for convergence at all.
>>
>> If the convergence can be achieved properly with 0.2 and 0.01, then the
>> results should be identical.
>>
>> 
>> From: Wien  on behalf of shamik
>> chakrabarti 
>> Sent: Wednesday, October 6, 2021 8:29 AM
>> To: A Mailing list for WIEN2k users
>> Subject: [Wien] Basic question regarding mixing parameter & force
>> optimization
>>
>> Dear Wien2k users,
>>
>>  I have few questions regarding mixing parameters
>> & force optimization
>> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
>> convergence will come slowly?
>> (2) Whether it will be accurate?
>> (3) If we do not get force convergence with PORT should we go for
>> NEWT/NEW1?
>>
>> Any response will be eagerly awaited.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
>> 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
>>
>
>
> --
> 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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Re: [Wien] Basic question regarding mixing parameter & force optimization

[shamik chakrabarti]

Dear Prof. Tran,

Thank you for your reply. It removes my confusion :)

On Wed, 6 Oct 2021 at 12:50, Tran, Fabien  wrote:

> 0.01 should in principle leads to slower convergence, except of course if
> 0.2 is too large and does not allow for convergence at all.
>
> If the convergence can be achieved properly with 0.2 and 0.01, then the
> results should be identical.
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> Sent: Wednesday, October 6, 2021 8:29 AM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] Basic question regarding mixing parameter & force
> optimization
>
> Dear Wien2k users,
>
>  I have few questions regarding mixing parameters
> & force optimization
> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
> convergence will come slowly?
> (2) Whether it will be accurate?
> (3) If we do not get force convergence with PORT should we go for
> NEWT/NEW1?
>
> Any response will be eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Basic question regarding mixing parameter & force optimization

[Tran, Fabien]

0.01 should in principle leads to slower convergence, except of course if 0.2 
is too large and does not allow for convergence at all.

If the convergence can be achieved properly with 0.2 and 0.01, then the results 
should be identical.


From: Wien  on behalf of shamik 
chakrabarti 
Sent: Wednesday, October 6, 2021 8:29 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Basic question regarding mixing parameter & force optimization

Dear Wien2k users,

 I have few questions regarding mixing parameters & 
force optimization
(1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the 
convergence will come slowly?
(2) Whether it will be accurate?
(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?

Any response will be eagerly awaited.

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] Basic question regarding mixing parameter & force optimization

[Laurence Marks]

I am 200% certain that these questions arise because Wien2k is not giving
you the result you think it should. I am 2000% certain it is not converging
because you have made mistakes. You must check that you have a valid
calculation.

On Wed, Oct 6  wrote:

> Dear Wien2k users,
>
>  I have few questions regarding mixing parameters
> & force optimization
> (1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
> convergence will come slowly?
>

Do not do this.

(2) Whether it will be accurate?
>

Not a relevant question.

(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?
>

No. If you do not get force convergence with PORT it means that you have
invalid patameter

>
> Any response will be eagerly awaited.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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[Wien] Basic question regarding mixing parameter & force optimization

[shamik chakrabarti]

Dear Wien2k users,

 I have few questions regarding mixing parameters &
force optimization
(1) If we reduce the mixing parameter from 0.2 to say 0.01, whether the
convergence will come slowly?
(2) Whether it will be accurate?
(3) If we do not get force convergence with PORT should we go for NEWT/NEW1?

Any response will be eagerly awaited.

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] basic-question-about-PORT-mini

[‪Amir lot‬ ‪]

Dear Prof. Fecher,Thanks for reply.I know FORTRAN as i can write some 
programs.Yes. it is clear that mini calls haupt subroutine and haupt calls 
..But, I would like to know background of them.Why we call this 
program/subroutine and what this program do.
Sincerely,Amir   ___
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Re: [Wien] basic-question-about-PORT-mini

[Fecher, Gerhard]

The series of subroutines is easy,
The main program is obviously mini
this calls haupt


How much do you know about Fortran ?

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 ‪Amir lot‬ ‪‬ 
[lot.a...@yahoo.com]
Gesendet: Mittwoch, 17. Februar 2016 04:36
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] basic-question-about-PORT-mini

Dear Prof. Blaha and and Prof. Marks,
Thanks for your reply.
But i think the main step of min_lapw program is "SRC_mini".
I have checked it ( SRC_mini) for several times but i could not understand it
because the job of subroutines are not clear.
For example, which program reads or makes struct file or which one checks 
symmetry for generates equivalent positions and ...

With best,
Amir
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Re: [Wien] basic-question-about-PORT-mini

[‪Amir lot‬ ‪]

Dear Prof. Blaha and and Prof. Marks,Thanks for your reply.But i think the main 
step of min_lapw program is "SRC_mini".I have checked it ( SRC_mini) for 
several times but i could not understand it because the job of subroutines are 
not clear.For example, which program reads or makes struct file or which one 
checks symmetry for generates equivalent positions and ...
With best,Amir    ___
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Re: [Wien] basic-question-about-PORT-mini

[Peter Blaha]

The whole procedure is managed by the script min_lapw.

It starts an scf cycle (run_lapw ...)
then it calls   the  program mini  (x mini)
and this program reads the struct file and forces (also of previous 
steps) and eventually uses the PORT method to calculate the new atomic 
positions (including the proper symmetry) and writes a new case.struct file.
min_lapw then initiatess another scf cycle and this goes on untile 
forces are small.


Am 16.02.2016 um 18:49 schrieb ‪Amir lot‬ ‪:

Dear Prof. L. Marks,
Thanks for your reply.
Can I know the steps of your PORT-program step by step along with the
job that step/program does?
If it is possible please as:
For example : XXX program reads struct file and 
YYY program gets Energy and 
ZZZ program checks symmetry ..

With best,
Amir


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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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Re: [Wien] basic-question-about-PORT-mini

[Laurence Marks]

Sorry, but this is asking a bit too much. You should read the code.


---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Tue, Feb 16, 2016 at 11:49 AM, ‪Amir lot‬ ‪‬  wrote:

> Dear Prof. L. Marks,
> Thanks for your reply.
> Can I know the steps of your PORT-program step by step along with the job
> that step/program does?
> If it is possible please as:
> For example : XXX program reads struct file and 
> YYY program gets Energy and 
> ZZZ program checks symmetry ..
>
> With best,
> Amir
>
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Re: [Wien] basic-question-about-PORT-mini

[‪Amir lot‬ ‪]

Dear Prof. L. Marks,Thanks for your reply.Can I know the steps of your 
PORT-program step by step along with the job that step/program does?If it is 
possible please as:For example : XXX program reads struct file and YYY 
program gets Energy and ZZZ program checks symmetry ..
With best,Amir
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Re: [Wien] basic-question-about-mini-PORT

[Laurence Marks]

Inlined


---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Mon, Feb 15, 2016 at 11:08 PM, ‪Amir lot‬ ‪‬  wrote:

> Dear WIEN2k users,
> As I can guess mini or PORT program works as:
> The program gets Energy ( and forces) of compound and positions of atoms
> which have forces.
> PORT program using these data provides next new positions related to atoms
> which have forces.
> using new generated struct file with new positions, the PORT program does
> a scf.
> Now, The program gets new energy of compound with new positions of atoms
> which have forces and produces next new positions.
> The PORT repeats the above steps till forces drops  below for example 1 .
>
>
> First question
> Are the above steps correct?
>

Yes

>
> second question
> How does PORT produces equivalent positions related to new positions When
> the program want to generate the new struct file with new positions?
>

It uses the symmetry relations between the positions which are at the end
of case.struct

>
> Third question
> When the positions of atom are as X=Y=Z, Does PORT program get only energy
> and for example X position or energy and (X,Y,Z) positions as input data?
> Because when (X=Y=Z) and PORT program get (X,Y,Z) as a input data may
> produces new positions as (Xn#Yn#Zn) which make error because (X=Y=Z).
>

Port obeys the symmetry relationships. If due to these X=Y=Z the atomic
positions always obey this constraint. If no symmetry forces this the
positions may change so this is no longer an equality. Symmetry rules.

N.B., MSR1a is similar, but does not use the forces in the same way and
ignores the energy.

>
>
> With best,
> Amir
>
>
>
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[Wien] basic-question-about-mini-PORT

[‪Amir lot‬ ‪]

 Dear WIEN2k users,As I can guess mini or PORT program works as: The program 
gets Energy ( and forces) of compound and positions of atoms which have 
forces.PORT program using these data provides next new positions related to 
atoms which have forces.using new generated struct file with new positions, the 
PORT program does a scf.Now, The program gets new energy of compound with new 
positions of atoms which have forces and produces next new positions.The PORT 
repeats the above steps till forces drops  below for example 1 .  

First questionAre the above steps correct?
second questionHow does PORT produces equivalent positions related to new 
positions When the program want to generate the new struct file with new 
positions?
Third questionWhen the positions of atom are as X=Y=Z, Does PORT program get 
only energy and for example X position or energy and (X,Y,Z) positions as input 
data? Because when (X=Y=Z) and PORT program get (X,Y,Z) as a input data may 
produces new positions as (Xn#Yn#Zn) which make error because (X=Y=Z).

With best,Amir 
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[Wien] Basic question about DOS of onsite-hybrid functional calculation

[tran]

Hi,

Yes, as you said, NE in case.in2 was not properly copied in
case.in2eece. This is due to a bug in the script runeece_lapw.

In runeece_lapw, replace these two lines

set nocut=`head -2 $file.in2${complex} |tail -1 | cut -c 12-80`
echo $emin $nocut >>  $file.in2${complex}eece

by these two

set nocut=`head -2 $file.in2${complex} |tail -1 `
echo $emin $nocut[2-] >>  $file.in2${complex}eece

Then it should be fine.

F. Tran


Hi, all:

I have a basic question on the DOS calculation of onsite-hybrid 
functional 
(ONF) calculation. When I check the UG, I can’t find  any notes about the 
DOS plotting of ONF, so I assume the program flow is the same in ONF as 
normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I 
compare the DOS from ONF and pure PBE-GGA calculations, I find that 
there’s no any change in the selected orbitals with ONF. This stays even 
when I change the mixing factor alpha from 0.25 to 1.0, which confuses me. 
Can anyone tell me whether the way I use lapw2 is wrong?


Some details about my calculations:
I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals 
of Cr is treated with ONF. HYBR mode is used.


If any further information is needed, please let me know.

Thanks,
Wenhao___
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[Wien] Basic question about DOS of onsite-hybrid functional calculation

[Hu, Wenhao]

Hi, all:

I have a basic question on the DOS calculation of onsite-hybrid functional 
(ONF) calculation. When I check the UG, I can’t find  any notes about the DOS 
plotting of ONF, so I assume the program flow is the same in ONF as normal (x 
lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I compare the DOS 
from ONF and pure PBE-GGA calculations, I find that there’s no any change in 
the selected orbitals with ONF. This stays even when I change the mixing factor 
alpha from 0.25 to 1.0, which confuses me. Can anyone tell me whether the way I 
use lapw2 is wrong?

Some details about my calculations:
I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals of Cr 
is treated with ONF. HYBR mode is used.

If any further information is needed, please let me know.

Thanks,
Wenhao
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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

[Laurence Marks]

Did you fully converge the calculation or just do one iteration? You have
to fully converge. Also, what does "grep :MV case.scf | tail" give?

On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao  wrote:

> Hi, all:
>
> I have a basic question on the DOS calculation of onsite-hybrid functional
> (ONF) calculation. When I check the UG, I can’t find  any notes about the
> DOS plotting of ONF, so I assume the program flow is the same in ONF as
> normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s
> no any change in the selected orbitals with ONF. This stays even when I
> change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> anyone tell me whether the way I use lapw2 is wrong?
>
> Some details about my calculations:
> I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals
> of Cr is treated with ONF. HYBR mode is used.
>
> If any further information is needed, please let me know.
>
> Thanks,
> Wenhao
> ___
> 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
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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
___
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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

[Hu, Wenhao]

Hi, Prof. Laurence:

This result is converged to large extent with respect to force, charge and 
energy. The forces on individual atoms are all below 0.5 and the total force in 
z is 3.5, which is the direction without symmetry. The :MV flag gives the 
following information:

:MVORD  NDM  100 L1   1.324705E-06 %   1.9515E+00
:MVORD  NDM  100 L1   5.048483E-07 %   7.4904E-01
:MVORD  NDM  100 L1   5.945770E-07 %   8.E-01
:MVORD  NDM  100 L1   1.812394E-06 %   2.7020E+00
:MVORD  NDM  100 L1   4.148287E-07 %   6.2033E-01
:MVORD  NDM  100 L1   7.931515E-07 %   1.1769E+00
:MVORD  NDM  100 L1   5.749884E-07 %   8.5153E-01
:MVORD  NDM  100 L1   2.831283E-07 %   4.1772E-01
:MVORD  NDM  100 L1   2.054397E-07 %   3.0163E-01
:MVORD  NDM  100 L1   1.773378E-07 %   2.6035E-01

Best,
Wenhao


> Did you fully converge the calculation or just do one iteration? You have
> to fully converge. Also, what does "grep :MV case.scf | tail" give?
> 
> On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao  wrote:
> 
> > Hi, all:
> >
> > I have a basic question on the DOS calculation of onsite-hybrid functional
> > (ONF) calculation. When I check the UG, I can’t find  any notes about the
> > DOS plotting of ONF, so I assume the program flow is the same in ONF as
> > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> > compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s
> > no any change in the selected orbitals with ONF. This stays even when I
> > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> > anyone tell me whether the way I use lapw2 is wrong?
> >
> > Some details about my calculations:
> > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals
> > of Cr is treated with ONF. HYBR mode is used.
> >
> > If any further information is needed, please let me know.
> >
> > Thanks,
> > Wenhao
> > ___
> > 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
> 
> >
> 
> 
> 
> -- 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: 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
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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

[Laurence Marks]

That looks converged. Are you using -so, or is the orbital potential being
applied in lapw1? (Look for lapw1 -up -orb lines in :log).

On Tue, Jan 26, 2016 at 11:43 AM, Hu, Wenhao  wrote:

> Hi, Prof. Laurence:
>
> This result is converged to large extent with respect to force, charge and
> energy. The forces on individual atoms are all below 0.5 and the total
> force in z is 3.5, which is the direction without symmetry. The :MV flag
> gives the following information:
>
> :MVORD  NDM  100 L1   1.324705E-06 %   1.9515E+00
> :MVORD  NDM  100 L1   5.048483E-07 %   7.4904E-01
> :MVORD  NDM  100 L1   5.945770E-07 %   8.E-01
> :MVORD  NDM  100 L1   1.812394E-06 %   2.7020E+00
> :MVORD  NDM  100 L1   4.148287E-07 %   6.2033E-01
> :MVORD  NDM  100 L1   7.931515E-07 %   1.1769E+00
> :MVORD  NDM  100 L1   5.749884E-07 %   8.5153E-01
> :MVORD  NDM  100 L1   2.831283E-07 %   4.1772E-01
> :MVORD  NDM  100 L1   2.054397E-07 %   3.0163E-01
> :MVORD  NDM  100 L1   1.773378E-07 %   2.6035E-01
>
> Best,
> Wenhao
>
>
> > Did you fully converge the calculation or just do one iteration? You have
> > to fully converge. Also, what does "grep :MV case.scf | tail" give?
> >
> > On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao 
> wrote:
> >
> > > Hi, all:
> > >
> > > I have a basic question on the DOS calculation of onsite-hybrid
> functional
> > > (ONF) calculation. When I check the UG, I can’t find  any notes about
> the
> > > DOS plotting of ONF, so I assume the program flow is the same in ONF as
> > > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> > > compare the DOS from ONF and pure PBE-GGA calculations, I find that
> there’s
> > > no any change in the selected orbitals with ONF. This stays even when I
> > > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> > > anyone tell me whether the way I use lapw2 is wrong?
> > >
> > > Some details about my calculations:
> > > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d
> orbitals
> > > of Cr is treated with ONF. HYBR mode is used.
> > >
> > > If any further information is needed, please let me know.
> > >
> > > Thanks,
> > > Wenhao
> > > ___
> > > 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
> >
> > >
> >
> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > www.numis.northwestern.edu
> > Corrosion in 4D: 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
> ___
> 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
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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
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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

[Hu, Wenhao]

Hi, Prof. Laurence:

No, I don’t include the SO effect. The orbital potential is applied in lapw1. 
Basically, I’m using the -eece flag of runs_lapw.  The program flow is as 
follows:

>   (runeece_lapw) options: -p
Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c
Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d
Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c
Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d
Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece
Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d
Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece
Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d
Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece
Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p
Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p
Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb
Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p
Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c
Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c
Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c
Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d
Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c
Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d
Sun Jan 24 15:03:29 CST 2016> (x) lcore -up
Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn

My case.ineece setup is as follows:
-12.0  1   emin natom
32 1 2 iatom nlorb lorb
HYBR  HYBR / EECE mode
1.00  amount of exact exchange
 
where 32 is the index of chromium.

Best,
Wenhao


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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

[Hu, Wenhao]

Hi, Prof. Laurence:

By following your suggestion, It seems that everything is normal except for the 
case.in2eece file. My case.in2eece is as follows:

TOT  EECE (TOT,FOR,QTL,EFG,FERMI)
-12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)

It seems that NE is truncated, which should be 452 here. I’ll modify it and see 
what happens.

Thank you very much for your help,
Wenhao

> Hard to say. Thoughts:
> 
> Check case.scf2up/dn and look at the Cr d-occupancy
> 
>  grep :EORB *scforb*
> If everything is zero then no orbital terms were being applied.
> 
> Check case.vorbup/dn -- non zero terms?
> 
> Check case.scforbup/dn
> Last line should be
>PRATT mixing scheme with 1.000
> 
> head case.in2eece
> 
> Check that the number of electrons is right. There is a bug with how this
> file is created which can lead to problems. In one case I have it is
> TOT  EECE (TOT,FOR,QTL,EFG,FERMI)
> -9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
> 
> and the corresponding first two lines in case.in2 are
> TOT (FOR,FOR,QTL,EFG,FERMI)
>  -12.0 592.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
> 
> Here the 592 is what matters. If it has got truncated add some spaces
> before it in case.in2.
> 
> 
> 
> 
> 
> On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao  wrote:
> 
> > Hi, Prof. Laurence:
> >
> > No, I don’t include the SO effect. The orbital potential is applied in
> > lapw1. Basically, I’m using the -eece flag of runs_lapw.  The program flow
> > is as follows:
> >
> > >   (runeece_lapw) options: -p
> > Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c
> > Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d
> > Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c
> > Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d
> > Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece
> > Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d
> > Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece
> > Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d
> > Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece
> > Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p
> > Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p
> > Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb
> > Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p
> > Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c
> > Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c
> > Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c
> > Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d
> > Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c
> > Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d
> > Sun Jan 24 15:03:29 CST 2016> (x) lcore -up
> > Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn
> >
> > My case.ineece setup is as follows:
> > -12.0  1   emin natom
> > 32 1 2 iatom nlorb lorb
> > HYBR  HYBR / EECE mode
> > 1.00  amount of exact exchange
> >
> > where 32 is the index of chromium.
> >
> > Best,
> > Wenhao
> >
> >
> > ___
> > 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
> 
> >
> 
> 
> 
> -- 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: 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
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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

[Laurence Marks]

Caveat: you have to modify case.in2, not case.in2eece. Add a few spaces
(2-3) before the 452, and then do runeece -p as this just does the part
where case.in2eece is created.

On Tue, Jan 26, 2016 at 2:51 PM, Hu, Wenhao  wrote:

> Hi, Prof. Laurence:
>
> By following your suggestion, It seems that everything is normal except
> for the case.in2eece file. My case.in2eece is as follows:
>
> TOT  EECE (TOT,FOR,QTL,EFG,FERMI)
> -12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
> TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
>
> It seems that NE is truncated, which should be 452 here. I’ll modify it
> and see what happens.
>
> Thank you very much for your help,
> Wenhao
>
> > Hard to say. Thoughts:
> >
> > Check case.scf2up/dn and look at the Cr d-occupancy
> >
> >  grep :EORB *scforb*
> > If everything is zero then no orbital terms were being applied.
> >
> > Check case.vorbup/dn -- non zero terms?
> >
> > Check case.scforbup/dn
> > Last line should be
> >PRATT mixing scheme with 1.000
> >
> > head case.in2eece
> >
> > Check that the number of electrons is right. There is a bug with how this
> > file is created which can lead to problems. In one case I have it is
> > TOT  EECE (TOT,FOR,QTL,EFG,FERMI)
> > -9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
> >
> > and the corresponding first two lines in case.in2 are
> > TOT (FOR,FOR,QTL,EFG,FERMI)
> >  -12.0 592.0 0.50 0.05EMIN, NE, ESEPERMIN,
> ESEPER0
> >
> > Here the 592 is what matters. If it has got truncated add some spaces
> > before it in case.in2.
> >
> >
> >
> >
> >
> > On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao  wrote:
> >
> > > Hi, Prof. Laurence:
> > >
> > > No, I don’t include the SO effect. The orbital potential is applied in
> > > lapw1. Basically, I’m using the -eece flag of runs_lapw.  The program
> flow
> > > is as follows:
> > >
> > > >   (runeece_lapw) options: -p
> > > Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c
> > > Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d
> > > Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c
> > > Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d
> > > Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece
> > > Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d
> > > Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece
> > > Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d
> > > Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece
> > > Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p
> > > Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p
> > > Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb
> > > Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p
> > > Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c
> > > Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c
> > > Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c
> > > Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d
> > > Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c
> > > Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d
> > > Sun Jan 24 15:03:29 CST 2016> (x) lcore -up
> > > Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn
> > >
> > > My case.ineece setup is as follows:
> > > -12.0  1   emin natom
> > > 32 1 2 iatom nlorb lorb
> > > HYBR  HYBR / EECE mode
> > > 1.00  amount of exact exchange
> > >
> > > where 32 is the index of chromium.
> > >
> > > Best,
> > > Wenhao
> > >
> > >
> > > ___
> > > 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
> >
> > >
> >
> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > www.numis.northwestern.edu
> > Corrosion in 4D: 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
> ___
> 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
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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
___
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[Wien] Basic question regarding band gap calculation using GGA+U approach

[shamik chakrabarti]

Dear wien2k users,

   We know that charge transfer type band gap
(transition metal d - oxygen p) is generally underestimated in simple DFT
calculation. Situation may improve a bit by using DFT+U approach, however,
more accurate band gap may be found in Hybrid-DFT calculation.

Now, my question is that is there any scaling factor by which the
underestimation for a charge-transfer type gap in a simple DFT calculation
can be approximated.

Say, in a simple DFT we have found 0.5 eV gap for charge transfer type
states...then whether it can be said that the accurate gap may be 1.5
eV...that mean there is an underestimation of 1 eV for a charge-transfer
type gap in simple DFT calculation..whether there is any such thumb
rule like that or it strictly depends on the system under consideration?

Any response in this regard will be very helpful for us.

Thanks in advance.

with regards,


-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Basic question regarding band gap calculation using GGA+U approach

[tran]

Hi,

Not to my knowledge. In addition such thumb rule would be difficult
to apply when the band gap with LDA/GGA is zero.

F. Tran

On Tue, 11 Nov 2014, shamik chakrabarti wrote:



Dear wien2k users,

                           We know that charge transfer type band gap
(transition metal d - oxygen p) is generally underestimated in simple DFT
calculation. Situation may improve a bit by using DFT+U approach, however,
more accurate band gap may be found in Hybrid-DFT calculation. 

Now, my question is that is there any scaling factor by which the
underestimation for a charge-transfer type gap in a simple DFT calculation
can be approximated.   

Say, in a simple DFT we have found 0.5 eV gap for charge transfer type
states...then whether it can be said that the accurate gap may be 1.5
eV...that mean there is an underestimation of 1 eV for a charge-transfer
type gap in simple DFT calculation..whether there is any such thumb rule
like that or it strictly depends on the system under consideration?  

Any response in this regard will be very helpful for us.

Thanks in advance.

with regards,


--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA

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[Wien] basic question

[swati chaudhury]

Dear all wien users and Peter Blaha sir,
                         Is there any file where we can get detail informations 
about bond length, bond angels  etc. of any system after running a simple scf  
( instead of opening the structure file in Xcrysden) ?

Warm regards
Dr Swati Chaudhury
Visiting Scientist
ICRISAT, India
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Re: [Wien] basic question

[Anurag Srivastava]

Dear Dr. Swati,

Greetings from AMRG, ABV-IIITM, Gwalior
As you are WIEN2k userhere is an opportunity for you to attend a very
good workshop on computational condensed matter physics and materials
science IWCCMP-2013..
details are at http://tiiciiitm.com/profanurag/iwccmp

in this workshop, there is a special session on WIEN-2K and XCRYSDEN

Looking forward to meeting u soon..

Regards.

Anurag


On Tue, Oct 29, 2013 at 1:08 PM, swati chaudhury sw...@rcais.res.in wrote:

 Dear all wien users and Peter Blaha sir,
  Is there any file where we can get detail
 informations about bond length, bond angels  etc. of any system after
 running a simple scf  ( instead of opening the structure file in Xcrysden) ?

 Warm regards
 Dr Swati Chaudhury
 Visiting Scientist
 ICRISAT, India


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Associate Professor सह प्राध्य़ापक; Coordinator, Technology Innovation and
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Management,
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Re: [Wien] basic question

[Peter Blaha]

x nn

and case.outputnn lists all nn-distances.

However, there is no tool which gives bond angles.

In principle all data are available in nn, but it is not so easy to 
select useful angles as an output.

For every structure you may have different angles of interest and for
something like a distorted perovskite very many angles could be printed 
and including possible torsion angles 

So I think, a tool like xcrysden (or VESTA, which also runs under 
MS-Windofs) is the proper tool, as it lets you select the angle you are 
interested in.


On 10/29/2013 08:38 AM, swati chaudhury wrote:

Dear all wien users and Peter Blaha sir,
  Is there any file where we can get detail
informations about bond length, bond angels etc. of any system after
running a simple scf  ( instead of opening the structure file in Xcrysden) ?

Warm regards
Dr Swati Chaudhury
Visiting Scientist
ICRISAT, India



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

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Re: [Wien] basic question

[swati chaudhury]

thank you very much.
warm regards



 From: Peter Blaha pbl...@theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Tuesday, 29 October 2013 1:48 PM
Subject: Re: [Wien] basic question
 

x nn

and case.outputnn lists all nn-distances.

However, there is no tool which gives bond angles.

In principle all data are available in nn, but it is not so easy to select 
useful angles as an output.
For every structure you may have different angles of interest and for
something like a distorted perovskite very many angles could be printed 
and including possible torsion angles 

So I think, a tool like xcrysden (or VESTA, which also runs under MS-Windofs) 
is the proper tool, as it lets you select the angle you are interested in.

On 10/29/2013 08:38 AM, swati chaudhury wrote:
 Dear all wien users and Peter Blaha sir,
                           Is there any file where we can get detail
 informations about bond length, bond angels etc. of any system after
 running a simple scf  ( instead of opening the structure file in Xcrysden) ?
 
 Warm regards
 Dr Swati Chaudhury
 Visiting Scientist
 ICRISAT, India
 
 
 
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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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 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.at    WWW: http://info.tuwien.ac.at/theochem/
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[Wien] Basic question about mbj potential

[shamik chakrabarti]

Dear wien2k users,

 I have a basic question regarding mbj potential. As GGA+U is an useful
scheme for mott-hubbard type insulator, similarly, whether acquiring mbj
potential is an good approach for any types of insulator?.

specifically, whether it is useful for both mott-hubbard and
charge-transfer type insulator?also if an insulator/semiconductor
posses both mott-hubbard and charge transfer type band gaps...whether still
mbj is an useful option?

Please, pardon me, as I have not gone through the basics of mbj yet through
any lit. survey.

.
with regards,

-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Basic question about mbj potential

[tran]

Hi,

It has been shown that MBJ yields (very often) band gaps which are in
better agreement with experiment than LDA/PBE for many types of
semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there
are also a few cases where MBJ does not improve over LDA/PBE.
There is no reason to think that MBJ would not work for systems with
mixed Mott-Hubbard/charge-transfer band gaps. For instance, NiO (whose gap
contains a non-negligible charge-transfer character) is a system for which
MBJ works well. If you look at the papers citing our PRL [Phys. Rev.
Lett. 102, 226401 (2009)], maybe you will find something useful.

F. Tran

On Fri, 25 Oct 2013, shamik chakrabarti wrote:


Dear wien2k users,

     I have a basic question regarding mbj potential. As GGA+U is an useful 
scheme for mott-hubbard type
insulator, similarly, whether acquiring mbj potential is an good approach for 
any types of insulator?.

specifically, whether it is useful for both mott-hubbard and charge-transfer 
type insulator?also if an
insulator/semiconductor posses both mott-hubbard and charge transfer type band 
gaps...whether still mbj is an
useful option?

Please, pardon me, as I have not gone through the basics of mbj yet through any 
lit. survey.

.  
with regards,

--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA

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Re: [Wien] Basic question about mbj potential

[shamik chakrabarti]

Dear Dr. Tran,

 Thanks for your reply. I will read the literature
suggested by you. Thanks a lot.

with regards,


On Fri, Oct 25, 2013 at 7:59 PM, t...@theochem.tuwien.ac.at wrote:

 Hi,

 It has been shown that MBJ yields (very often) band gaps which are in
 better agreement with experiment than LDA/PBE for many types of
 semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there
 are also a few cases where MBJ does not improve over LDA/PBE.
 There is no reason to think that MBJ would not work for systems with
 mixed Mott-Hubbard/charge-transfer band gaps. For instance, NiO (whose gap
 contains a non-negligible charge-transfer character) is a system for which
 MBJ works well. If you look at the papers citing our PRL [Phys. Rev.
 Lett. 102, 226401 (2009)], maybe you will find something useful.

 F. Tran


 On Fri, 25 Oct 2013, shamik chakrabarti wrote:

  Dear wien2k users,

  I have a basic question regarding mbj potential. As GGA+U is an
 useful scheme for mott-hubbard type
 insulator, similarly, whether acquiring mbj potential is an good approach
 for any types of insulator?.

 specifically, whether it is useful for both mott-hubbard and
 charge-transfer type insulator?also if an
 insulator/semiconductor posses both mott-hubbard and charge transfer type
 band gaps...whether still mbj is an
 useful option?

 Please, pardon me, as I have not gone through the basics of mbj yet
 through any lit. survey.

 .
 with regards,

 --
 Shamik Chakrabarti
 Senior Research Fellow
 Dept. of Physics  Meteorology
 Material Processing  Solid State Ionics Lab
 IIT Kharagpur
 Kharagpur 721302
 INDIA


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-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics  Meteorology
Material Processing  Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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