Re: [Wien] relaxation and optimisation using r2SCAN

[Hamza Bouafia]

Dear Prof. P. Blaha and Prof. Laurence Marks
Thank you very much for your response

Le ven. 2 juin 2023 à 17:20, Peter Blaha  a
écrit :

> No, relaxation is not possible as forces with mGGA are not implemented.
>
> You only need   init_mgga once (or most likely twice) in a directory. It
> does not do anything with the struct files.
>
>
> Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:
> > Dear WIEN2k users,
> > using r2SCAN (mgga)
> > - relaxation can be done with mGGA with WIEN2k*?
> > - For optimization, we perform init_mgga at the beginning or we have to
> > change the script to launch it at each case.struct
> > thank you in advance
> > H Bouafia
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
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Re: [Wien] relaxation and optimisation using r2SCAN

[Laurence Marks]

In the first email from Boufia, does "every case" refer to changing the
lattice parameters? That only requires the total energy so works with mGGA.
It is internal position which cannot be relaxed currently, i.e. -min.

--
Professor Laurence Marks (Laurie)
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 Fri, Jun 2, 2023, 11:20 Peter Blaha  wrote:

> No, relaxation is not possible as forces with mGGA are not implemented.
>
> You only need   init_mgga once (or most likely twice) in a directory. It
> does not do anything with the struct files.
>
>
> Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:
> > Dear WIEN2k users,
> > using r2SCAN (mgga)
> > - relaxation can be done with mGGA with WIEN2k*?
> > - For optimization, we perform init_mgga at the beginning or we have to
> > change the script to launch it at each case.struct
> > thank you in advance
> > H Bouafia
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
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>
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Re: [Wien] relaxation and optimisation using r2SCAN

[Peter Blaha]

No, relaxation is not possible as forces with mGGA are not implemented.

You only need   init_mgga once (or most likely twice) in a directory. It 
does not do anything with the struct files.



Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:

Dear WIEN2k users,
using r2SCAN (mgga)
- relaxation can be done with mGGA with WIEN2k*?
- For optimization, we perform init_mgga at the beginning or we have to 
change the script to launch it at each case.struct

thank you in advance
H Bouafia

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] relaxation and optimisation using r2SCAN

[Hamza Bouafia]

Dear WIEN2k users,
using r2SCAN (mgga)
- relaxation can be done with mGGA with WIEN2k*?
- For optimization, we perform init_mgga at the beginning or we have to
change the script to launch it at each case.struct
thank you in advance
H Bouafia
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Re: [Wien] relaxation

[Tomas Kana]

Dear Shalika, 

Alternatively, you may use the package OrthoOpt 
available at 
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
This package automatically determines the orthorhombic or monoclinic 
lattice parameters a,b,c (the monoclinic angle is fixed). 
You can try this for several values of the monoclinic angle 
and optimize the angle in this way. The a,b,c will be optimized 
automatically, too.
Tomas 

See option "[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)" 
in section "5.3.1 Lattice parameters (Volume, c/a, lattice parameters)" 
on page 74 of the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

Since there are so many degrees of freedom (is a calculation for 4 
dimensions), the calculation is likely very computational expensive.  
Hopefully you have a cluster with many cores.

That should be just lattice parameter optimization.  If atomic position 
optimization is need as well, that may require even more computation.  
The "Structure optimization-notes (pdf)" on the textbook page [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/ ], I think 
describes simultaneous optimization of lattice parameters and atomic 
positions with a simpler case as an example pretty well.

On 9/18/2017 5:49 AM, Shalika R. Bhandari wrote:
  Hi sir,
  I want to learn the steps  optimisation of monoclinic crystal ?

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Re: [Wien] relaxation

[Gavin Abo]

See option "[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)" 
in section "5.3.1 Lattice parameters (Volume, c/a, lattice parameters)" 
on page 74 of the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].


Since there are so many degrees of freedom (is a calculation for 4 
dimensions), the calculation is likely very computational expensive.  
Hopefully you have a cluster with many cores.


That should be just lattice parameter optimization.  If atomic position 
optimization is need as well, that may require even more computation.  
The "Structure optimization-notes (pdf)" on the textbook page [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/ ], I think 
describes simultaneous optimization of lattice parameters and atomic 
positions with a simpler case as an example pretty well.


On 9/18/2017 5:49 AM, Shalika R. Bhandari wrote:

Hi sir,
I want to learn the steps  optimisation of monoclinic crystal ?


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[Wien] relaxation

[Shalika R. Bhandari]

Hi sir,
I want to learn the steps  optimisation of monoclinic crystal ?
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Re: [Wien] Relaxation

[Gavin Abo]

As described in the optimization notes [ 
http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf ], the 
loop of new scf-cycles continues until convergence is reached.  WIEN2k 
outputs timing information [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html 
, 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12374.html 
]; so after a few cycles, by looking at the timings and convergence 
values (how much the values change and how far they are from the 
stopping convergence criteria), you can try to roughly predict how long 
it will take.


After the calculation has converged, the nsp.struct should contain the 
relaxed positions.  The nsp_1.struct, nsp_2.struct, ... are intermediate 
files that can be ignored [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10329.html 
].  As described in section "10.3 Rutile (TiO2)" of the UG, the relaxed 
positions should also be given next to the labels :POSxxx under the last 
iteration in the case.scf_mini file.


On 4/1/2016 11:43 PM, hüsnü kara wrote:

Dear Wien Users,

I try to do relaxation with the " min_lapw -p " command like in UG.

(Alternatively you can use"min_lapw -p" which is identical to:
min_lapw -j ‘‘run_lapw -I -fc 1 -p’’)
automatica
The relaxation starts and finishes

>   stop
>>  (mini) arrived at end -> exit

and automatically continue like below:

Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and 
struct files saved under nsp_1

starting parallel dstart at Wed Mar 30 13:28:15 EEST 2016
 .machine0 : processors
running dstart in single mode
DSTART ENDS
438.7u 0.3s 7:19.40 99.9% 0+0k 4440+464416io 11pf+0w
6.1u 0.2s 0:06.50 98.7% 0+0k 1704+265104io 8pf+0w
clmextrapol_lapw has generated a new nsp.clmsum
LAPW0 END


again,


>   stop
>>  (mini) arrived at end -> exit

and again automatically continue like below:

Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and 
struct files saved under nsp_2

starting parallel dstart at Fri Apr  1 10:38:06 EEST 2016
 .machine0 : processors
running dstart in single mode
DSTART ENDS
437.7u 0.3s 7:18.86 99.8% 0+0k 4464+464408io 11pf+0w
6.5u 0.2s 0:07.31 92.3% 0+0k 1736+265096io 8pf+0w
clmextrapol_lapw has generated a new nsp.clmsum
 LAPW0 END


I do not know how long time does this cycle continue?

I want to learn about that which one is my relaxed struct file 
nsp_1.struct , nsp_2.struct, nsp_?.struct.


Thanks for in advance,

Best Regards,

Hüsnü



--
*
*
Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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[Wien] Relaxation

[hüsnü kara]

Dear Wien Users,

I try to do relaxation with the " min_lapw -p " command like in UG.

(Alternatively you can use "min_lapw -p" which is identical to:
min_lapw -j ‘‘run_lapw -I -fc 1 -p’’)
automatica
The relaxation starts and finishes

>   stop
>>  (mini) arrived at end -> exit

and automatically continue like below:

Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files saved under nsp_1
starting parallel dstart at Wed Mar 30 13:28:15 EEST 2016
 .machine0 : processors
running dstart in single mode
DSTART ENDS
438.7u 0.3s 7:19.40 99.9% 0+0k 4440+464416io 11pf+0w
6.1u 0.2s 0:06.50 98.7% 0+0k 1704+265104io 8pf+0w
clmextrapol_lapw has generated a new nsp.clmsum
LAPW0 END


again,


>   stop
>>  (mini) arrived at end -> exit

and again automatically continue like below:

Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files saved under nsp_2
starting parallel dstart at Fri Apr  1 10:38:06 EEST 2016
 .machine0 : processors
running dstart in single mode
DSTART ENDS
437.7u 0.3s 7:18.86 99.8% 0+0k 4464+464408io 11pf+0w
6.5u 0.2s 0:07.31 92.3% 0+0k 1736+265096io 8pf+0w
clmextrapol_lapw has generated a new nsp.clmsum
 LAPW0 END


I do not know how long time does this cycle continue?

I want to learn about that which one is my relaxed struct file nsp_1.struct
, nsp_2.struct, nsp_?.struct.

Thanks for in advance,

Best Regards,

Hüsnü



-- 

Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[tran]

Indeed, forces are not implemented for hybrid functionals. Also not for
SOC. So, no relaxation of atomic positions is possible.

On Thu, 24 Dec 2015, kadda AMARA wrote:


so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling
or the full hybrid functionals.



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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

Dear Kadda,

A friend published a paper related to this issue;

http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf

Evaluation of hardness in Kohn-Sham theory with local 
...
nopr.niscair.res.in
Indian Journal of Chemistry Vol. 53A, Aug-Sept 2014, pp. 949-957 Evaluation of 
hardness in Kohn-Sham theory with local density and generalized gradient 
approximations

Although he only works with LDA and GGA, but it seems that gives an idea about 
the issue that you are interested.

He also works with deMon2k and not with WIEN2, but do not worry, deMon 
and Demon different, ha, ha.


Pablo




so much the better it is very cold here !!!
(correct me if I am wrong)
I cannot correct you since I do not know where you are!

relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling or the full hybrid functionals.
About this I think you are right. As I said, for forces the type of 
functional is not that important and better heat your room with a more 
efficient heater!

Saludos from Mexico City (North of Mexico can be quite cold this time 
of the year)

Pablo
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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

so much the better it is very cold here !!!
(correct me if I am wrong)
I cannot correct you since I do not know where you are!

relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling or the full hybrid functionals.
About this I think you are right. As I said, for forces the type of 
functional is not that important and better heat your room with a more 
efficient heater!

Saludos from Mexico City (North of Mexico can be quite cold this time 
of the year)

Pablo
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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

My impression is that for the forces the full hybrid functionals won't give you 
better results, but your computer will get much hotter!!!



De: wien-boun...@zeus.theochem.tuwien.ac.at 
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de kadda AMARA 
<kamara...@gmail.com>
Enviado: jueves, 24 de diciembre de 2015 06:24 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] relaxation of atomic positions with the full hybrid functionals

Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a) with 
the full hybrid functionals?
best regards
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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[kadda AMARA]

so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for functionals for which
the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is
not the case with spin-orbit coupling or the full hybrid functionals.
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[Wien] relaxation of atomic positions with the full hybrid functionals

[kadda AMARA]

Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a)
with the full hybrid functionals?
best regards
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Re: [Wien] relaxation

[Mona Rahimian]

hi
how can I parallel my pc?
please help me.
thanks

 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪Gavin Abo‬ ‪gs...@crimson.ua.edu‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Tuesday, 11 November 2014, 1:10:53
Subject: Re: [Wien] relaxation
 


Probably nobody can help, unless you provide your case.struct file.  More than 
likely, the errors are caused by a problem with your case.struct.




On 11/11/2014 1:16 AM, Mona Rahimian wrote:

hi friend
I do your suggestions, but I have same errors.
in your openion , what should I do?
 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 





 From: ‪delamora‬ ‪delam...@unam.mx‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Monday, 10 November 2014, 6:20:31
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
 


 
Dear Mona,
Now you have a relaxed supercell, that is no longer a supercell, in 
 the sense that it is relaxed, the atoms have moved and you have no 
 translation symmetry within the cell.
You need to reinitiate the system, the Rmt need to be adjusted to 0% 
 reduction to reduce the calculation time. You have problems with .inst, so 
 remove it and it will be created in the reinitiation.In the reinitiation you 
 will need to put again the atomic magnetic orientations; up, down or no 
 magnetic.


Saludos




Pablo



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Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

[Mona Rahimian]

hi friend
I do your suggestions, but I have same errors.
in your openion , what should I do?
 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪delamora‬ ‪delam...@unam.mx‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Monday, 10 November 2014, 6:20:31
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
 


Dear Mona,
Now you have a relaxed supercell, that is no longer a supercell, in the 
sense that it is relaxed, the atoms have moved and you have no translation 
symmetry within the cell.
You need to reinitiate the system, the Rmt need to be adjusted to 0% 
reduction to reduce the calculation time. You have problems with .inst, so 
remove it and it will be created in the reinitiation.In the reinitiation you 
will need to put again the atomic magnetic orientations; up, down or no 
magnetic.

Saludos


Pablo





 
De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian 
rahimia...@ymail.com
Enviado: lunes, 10 de noviembre de 2014 12:22 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) 
 
hi
I relax my supercell. when I want to initial my nano layer, I have this error 
in nn
 case.inst not consistent with Z 

edit case.inst and rerun lstart:
which parameter should be chang?
thanks
 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪delamora‬ ‪delam...@unam.mx‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Saturday, 8 November 2014, 6:56:18
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)



 
​the forces are in .scf, so you can look at the end of that file or


grepline :for .scf 10


where .scf = real name of scf

10 = # of lines you want to see. grepline lists the last '#' lines of the 
.scf​ file that have ':for' or :FOR', so you will see the results of the 
last iteration, but posibly of earlier iterations as well.

the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good.






 
De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian 
rahimia...@ymail.com
Enviado: sábado, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) 
 
hi
how can I sure, force in my supercell is 0 and it is relax?
thanks
 

-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪Stefaan Cottenier‬ ‪stefaan.cotten...@ugent.be‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)




 I want to start relax calculation for my supercell.
 I dont know what should I do?
 help me.

step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in 
particular

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
 
: this one contains information about a.o. relaxation

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf
 
: this one contains exercises about a.o. relaxation

After having done this, most likely your question will have been solved.

Stefaan 




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Re: [Wien] relaxation

[Gavin Abo]

Probably nobody can help, unless you provide your case.struct file.  
More than likely, the errors are caused by a problem with your case.struct.


On 11/11/2014 1:16 AM, Mona Rahimian wrote:

hi friend
I do your suggestions, but I have same errors.
in your openion , what should I do?*:( sad
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


*From:* ?delamora? ?delam...@unam.mx?
*To:* ?A Mailing list for WIEN2k users? 
?wien@zeus.theochem.tuwien.ac.at?

*Sent:* Monday, 10 November 2014, 6:20:31
*Subject:* Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

Dear Mona,
Now you have a relaxed supercell, that is no longer a 
supercell, in the sense that it is relaxed, the atoms have moved and 
you have no translation symmetry within the cell.
You need to reinitiate the system, the Rmt need to be adjusted 
to 0% reduction to reduce the calculation time. You have problems with 
.inst, so remove it and it will be created in the 
reinitiation.In the reinitiation you will need to put again the atomic 
magnetic orientations; up, down or no magnetic.


Saludos


Pablo


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Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

[delamora]

Dear Mona,

Now you have a relaxed supercell, that is no longer a supercell, in the 
sense that it is relaxed, the atoms have moved and you have no translation 
symmetry within the cell.

You need to reinitiate the system, the Rmt need to be adjusted to 0% 
reduction to reduce the calculation time. You have problems with .inst, so 
remove it and it will be created in the reinitiation.In the reinitiation you 
will need to put again the atomic magnetic orientations; up, down or no 
magnetic.


Saludos



Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian 
rahimia...@ymail.com
Enviado: lunes, 10 de noviembre de 2014 12:22 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

hi
I relax my supercell. when I want to initial my nano layer, I have this error 
in nn
 case.inst not consistent with Z
edit case.inst and rerun lstart:
which parameter should be chang?
thanks

--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


From: ?delamora? ?delam...@unam.mx?
To: ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at?
Sent: Saturday, 8 November 2014, 6:56:18
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

?the forces are in .scf, so you can look at the end of that file or

grepline :for .scf 10

where .scf = real name of scf
10 = # of lines you want to see. grepline lists the last '#' lines of the 
.scf? file that have ':for' or :FOR', so you will see the results of the 
last iteration, but posibly of earlier iterations as well.

the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good.





De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian 
rahimia...@ymail.com
Enviado: sábado, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

hi
how can I sure, force in my supercell is 0 and it is relax?
thanks

--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


From: ?Stefaan Cottenier? ?stefaan.cotten...@ugent.be?
To: ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at?
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)


 I want to start relax calculation for my supercell.
 I dont know what should I do?
 help me.

step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in
particular

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
: this one contains information about a.o. relaxation

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf
: this one contains exercises about a.o. relaxation

After having done this, most likely your question will have been solved.

Stefaan




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SEARCH the MAILING-LIST at:  
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Re: [Wien] relaxation

[Gavin Abo]

case.inst not consistent with Z can happen if one or more of your Z 
values in your struct file are not correct.  In StructGen, the element 
name of an atom should match with the atomic number (Z) like in the 
periodic table.  An easy way to correct this is to delete all the values 
in the Z boxes in StructGen so that they are blank, then resave the 
struct file, and the program should automatically set them to correct 
values [1,2].


Regarding edit case.inst and rerun lstart, as Pablo has said, this 
message is telling you that you should recreate case.inst (with 
instgen_lapw) [3].  If you used w2web in an old Wien2k version, you had 
to remove case.inst in order to get instgen_lapw back during initialize 
calc. (as it would disappear when case.inst was created after first 
use).  However, in the latest Wien2k version (14.2), the interface has 
been improved so that it is always there, such that it can be ran again 
without having to remove case.inst first.  Except that there might be a 
bug in 14.2, where it does not highlight x lstart as the next step in 
red when instgen_lapw has been completed (i.e., it seems to be always 
stuck highlighting instgen_lapw as the next step in red).


[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html
[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html


On 11/9/2014 11:22 PM, Mona Rahimian wrote:

hi
I relax my supercell. when I want to initial my nano layer, I have 
this error in nn

 case.inst not consistent with Z
edit case.inst and rerun lstart:
which parameter should be chang?
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com
___
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Re: [Wien] relaxation

[Mona Rahimian]

thanks friends.

 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪Gavin Abo‬ ‪gs...@crimson.ua.edu‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Monday, 10 November 2014, 7:07:41
Subject: Re: [Wien] relaxation
 


case.inst not consistent with Z can happen if one or more of your Z values in 
your struct file are not correct.  In StructGen, the element name of an atom 
should match with the atomic number (Z) like in the periodic table.  An easy 
way to correct this is to delete all the values in the Z boxes in StructGen so 
that they are blank, then resave the struct file, and the program should 
automatically set them to correct values [1,2].

Regarding edit case.inst and rerun lstart, as Pablo has said,
  this message is telling you that you should recreate case.inst
  (with instgen_lapw) [3].  If you used w2web in an old Wien2k
  version, you had to remove case.inst in order to get instgen_lapw
  back during initialize calc. (as it would disappear when case.inst
  was created after first use).  However, in the latest Wien2k
  version (14.2), the interface has been improved so that it is
  always there, such that it can be ran again without having to
  remove case.inst first.  Except that there might be a bug in 14.2,
  where it does not highlight x lstart as the next step in red
  when instgen_lapw has been completed (i.e., it seems to be always
  stuck highlighting instgen_lapw as the next step in red).

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html
[2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html
[3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html




On 11/9/2014 11:22 PM, Mona Rahimian wrote:

hi
I relax my supercell. when I want to initial my nano layer, I have this error 
in nn
 case.inst not consistent with Z 

edit case.inst and rerun lstart:
which parameter should be chang?
thanks
 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com

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Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

[Mona Rahimian]

hi
I relax my supercell. when I want to initial my nano layer, I have this error 
in nn
 case.inst not consistent with Z 

edit case.inst and rerun lstart:
which parameter should be chang?
thanks

 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪delamora‬ ‪delam...@unam.mx‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Saturday, 8 November 2014, 6:56:18
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
 


​the forces are in .scf, so you can look at the end of that file or


grepline :for .scf 10


where .scf = real name of scf

10 = # of lines you want to see. grepline lists the last '#' lines of the 
.scf​ file that have ':for' or :FOR', so you will see the results of the 
last iteration, but posibly of earlier iterations as well.

the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good.






 
De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian 
rahimia...@ymail.com
Enviado: sábado, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) 
 
hi
how can I sure, force in my supercell is 0 and it is relax?
thanks
 

-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪Stefaan Cottenier‬ ‪stefaan.cotten...@ugent.be‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)




 I want to start relax calculation for my supercell.
 I dont know what should I do?
 help me.

step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in 
particular

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
 
: this one contains information about a.o. relaxation

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf
 
: this one contains exercises about a.o. relaxation

After having done this, most likely your question will have been solved.

Stefaan 




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Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

[delamora]

?the forces are in .scf, so you can look at the end of that file or


grepline :for .scf 10


where .scf = real name of scf

10 = # of lines you want to see. grepline lists the last '#' lines of the 
.scf? file that have ':for' or :FOR', so you will see the results of the 
last iteration, but posibly of earlier iterations as well.


the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good.




De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian 
rahimia...@ymail.com
Enviado: sábado, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

hi
how can I sure, force in my supercell is 0 and it is relax?
thanks

--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com


From: ?Stefaan Cottenier? ?stefaan.cotten...@ugent.be?
To: ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at?
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)


 I want to start relax calculation for my supercell.
 I dont know what should I do?
 help me.

step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in
particular

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
: this one contains information about a.o. relaxation

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf
: this one contains exercises about a.o. relaxation

After having done this, most likely your question will have been solved.

Stefaan




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SEARCH the MAILING-LIST at:  
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Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

[Mona Rahimian]

hi
how can I sure, force in my supercell is 0 and it is relax?
thanks

 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimia...@ymail.com 




 From: ‪Stefaan Cottenier‬ ‪stefaan.cotten...@ugent.be‬
To: ‪A Mailing list for WIEN2k users‬ ‪wien@zeus.theochem.tuwien.ac.at‬ 
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
 



 I want to start relax calculation for my supercell.
 I dont know what should I do?
 help me.

step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in 
particular

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
 
: this one contains information about a.o. relaxation

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf
 
: this one contains exercises about a.o. relaxation

After having done this, most likely your question will have been solved.

Stefaan




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Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)

[Stefaan Cottenier]

I want to start relax calculation for my supercell.
I dont know what should I do?
help me.


step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in 
particular


http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf 
: this one contains information about a.o. relaxation


http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf 
: this one contains exercises about a.o. relaxation


After having done this, most likely your question will have been solved.

Stefaan

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Re: [Wien] Relaxation of already known structure

[Jihoon Park]

Dear All,

Thank you for your replied all. It helps me a lot.
I usually only calculate magnetic properties, and it seems like that the
relaxation does not affect the magnetic properties much (at least the
material I calculate now).
I am wondering if the other properties are affected a lot more. Because two
of my coworkers in another university told me that the relaxation must be
performed for all calculations.
I am still not sure how to convince myself.
If the magnetic properties for relaxed structure is a little bit different
from the magnetic properties for experimental (not relaxed) structure, what
results should I believe?
Should I just believe the results that are close to experimental magnetic
properties?
Then why the expert Dr. Novak did not do the relaxation? Is it because the
relaxation for the known structures is really not needed?


All my best,
Jihoon Park


On Mon, Jul 21, 2014 at 2:59 PM, Víctor Luaña 
vic...@fluor.quimica.uniovi.es wrote:

 On Mon, Jul 21, 2014 at 02:16:27PM -0500, Jihoon Park wrote:
  I am wondering if we must do the relaxation for all calculations.
  I have found some first principles studies with experimental lattice
  constants, including Dr. Novak's work PRB 71, 1844422 (2005).
  Therefore, I need to know if the first principles calculations with
  experimental lattice constants are reliable or in what case, it is good
  enough or somethings.
  Could anybody please give me some guidance?

 It depends very much on your intention. Optimizing an structure can be
 taken as a test of how appropriate is your calculation method for the
 system you are trying to analyze. The experimental value is the thing
 you are trying to reproduce, but not all experiments are done under
 the same precision, nor all experiments provide a well defined result.

 Remember that science is understanding, not only producing tables
 of numbers. Very simple models have been fundamental in science.
 For instance we owe our periodic table of the elements basically to
 ideas and concepts generated before quantum mechanics.

 It is not wrong, of course, the use a simple well defined recipe on a
 large collection of compounds trying to get some systematic rule.

 So, try to learn from the literature in your field and try to follow
 an unexploited road from the best starting point. Not a simple way but
 remember: It is easy to imagine a simple solution for a complex problem
 ... the pity is that most are wrong!

 Best regards,
  Dr. Víctor Luaña

 --
\|/a  After years of working on a problem the genius shout:
   |^.^| what an idiot I am ... the solution is trivial!'
 +-!OO--\_/--OO!--+---
 !Dr.Víctor Luaña   !
 ! Departamento de Química Física y Analítica   !
 ! Universidad de Oviedo, 33006-Oviedo, Spain   !
 ! e-mail:   vic...@fluor.quimica.uniovi.es !
 ! phone: +34-985-103491  fax: +34-985-103125   !
 +--+
  GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)
 ___
 Wien mailing list
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[Wien] Relaxation of already known structure

[Jihoon Park]

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice
constants, including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the first principles calculations with
experimental lattice constants are reliable or in what case, it is good
enough or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
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Re: [Wien] Relaxation of already known structure

[delamora]

Experimental results are the real thing, but usually the optimized parameters 
are close to these values, so you can use the experimental results.

I did an optimization of Li2O2 to discern between 2 possible structures:

Féher et al (1953) Chem. Ber. 86, 1429

Föppl (1957) Z. Anorg. Allg. Chem 291, 12

and with optimizations we were able to discard Féher's structure.




De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Jihoon Park 
maximumenergyprod...@gmail.com
Enviado: lunes, 21 de julio de 2014 02:16 p.m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, 
including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the first principles calculations with 
experimental lattice constants are reliable or in what case, it is good enough 
or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
___
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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

Re: [Wien] Relaxation of already known structure

[Parker, David S.]

Jihoon, it depends on the sensitivity of the calculations. I generally always 
use the experimental lattice constants, and then relax the internal coordinates 
if forces are significant - greater than 5 or so mRyd/bohr (the units WIEN 
uses). But this takes a lot longer than a simple scf run and often has little, 
if any effect on the results.  For a first pass at a calculation, unless the 
forces are huge, I don't do a relaxation.  If the result is interesting enough 
that a publication may result, then I do a relaxation. Best, David Parker

From: Jihoon Park 
maximumenergyprod...@gmail.commailto:maximumenergyprod...@gmail.com
Reply-To: A users 
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Date: Monday, July 21, 2014 3:16 PM
To: A users 
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, 
including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the first principles calculations with 
experimental lattice constants are reliable or in what case, it is good enough 
or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Relaxation of already known structure

[delamora]

For totally symmetric structures forces are zero, for example NaCl, Li2O, so 
the forces criterion does not apply!

De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Parker, David S. 
parke...@ornl.gov
Enviado: lunes, 21 de julio de 2014 02:42 p.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Relaxation of already known structure

Jihoon, it depends on the sensitivity of the calculations. I generally always 
use the experimental lattice constants, and then relax the internal coordinates 
if forces are significant - greater than 5 or so mRyd/bohr (the units WIEN 
uses). But this takes a lot longer than a simple scf run and often has little, 
if any effect on the results.  For a first pass at a calculation, unless the 
forces are huge, I don't do a relaxation.  If the result is interesting enough 
that a publication may result, then I do a relaxation. Best, David Parker

From: Jihoon Park 
maximumenergyprod...@gmail.commailto:maximumenergyprod...@gmail.com
Reply-To: A users 
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Date: Monday, July 21, 2014 3:16 PM
To: A users 
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, 
including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the first principles calculations with 
experimental lattice constants are reliable or in what case, it is good enough 
or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
___
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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
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Re: [Wien] Relaxation of already known structure

[Víctor Luaña Cabal]

On Mon, Jul 21, 2014 at 02:16:27PM -0500, Jihoon Park wrote:
 I am wondering if we must do the relaxation for all calculations.
 I have found some first principles studies with experimental lattice
 constants, including Dr. Novak's work PRB 71, 1844422 (2005).
 Therefore, I need to know if the first principles calculations with
 experimental lattice constants are reliable or in what case, it is good
 enough or somethings.
 Could anybody please give me some guidance?

It depends very much on your intention. Optimizing an structure can be
taken as a test of how appropriate is your calculation method for the
system you are trying to analyze. The experimental value is the thing
you are trying to reproduce, but not all experiments are done under
the same precision, nor all experiments provide a well defined result.

Remember that science is understanding, not only producing tables
of numbers. Very simple models have been fundamental in science.
For instance we owe our periodic table of the elements basically to
ideas and concepts generated before quantum mechanics.

It is not wrong, of course, the use a simple well defined recipe on a
large collection of compounds trying to get some systematic rule.

So, try to learn from the literature in your field and try to follow
an unexploited road from the best starting point. Not a simple way but
remember: It is easy to imagine a simple solution for a complex problem
... the pity is that most are wrong!

Best regards,
 Dr. Víctor Luaña

--
   \|/a  After years of working on a problem the genius shout:
  |^.^| what an idiot I am ... the solution is trivial!'
+-!OO--\_/--OO!--+---
!Dr.Víctor Luaña   !
! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
! e-mail:   vic...@fluor.quimica.uniovi.es !
! phone: +34-985-103491  fax: +34-985-103125   !
+--+
 GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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