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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--
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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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