Dear Prof. Tomas,
Yes, it might be a problem of misplaced of all three scripts.
Not its running for scf and each scf cycle is running triply.
A new issue what I observed is (before scf starts):
*mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or
directoryBefore running cellSha
Dear Bhamu,
It seems to me from the error messages that
you might not place the scripts volumeOrtho and
cellShapeOrtho into the case directory. I see nowhere
the name of your case in the messages. Or is the name
of your directory OrthoOpt? Than you should have inside the
files OrthoOpt.struct
ugh the energy landscape. By finding the energy minimum
> along one slice, fix it, then go on with the next slice, etc. … you can
> gradually approach the absolute energy minimum. It might take several
> iterations through this scheme if your starting cell is far away from the
> minimum.
).
Stefaan
Předmět: Re: [Wien] optimization of an orthorhombic cell
Dear List,
Could you please help me to get optimize lattice
parameters from the procedure that I followed as
mentioned below:
The procedure is a four-step task what I am following:
The original lattice parameters were: a, b, c
ns *Dr.
> K. C. Bhamu
> *Verzonden:* vrijdag 13 oktober 2017 14:04
> *Aan:* A Mailing list for WIEN2k users
> *Onderwerp:* Re: [Wien] optimization of an orthorhombic cell
>
>
>
> Thank you very much for a hint.
>
> I thought the value obtained from "VARY C/A RATIO wi
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ____________
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at]
14:04
Aan: A Mailing list for WIEN2k users
Onderwerp: Re: [Wien] optimization of an orthorhombic cell
Thank you very much for a hint.
I thought the value obtained from "VARY C/A RATIO with CONSTANT VOLUME and B/A
(orthorh lattice)" are well optimised then why I do need to optimise al
___
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@gmail.com]
> Gesendet: Freitag, 13. Oktober 2017 00:42
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] optimization of an orthorhombic cell
>
> Dear Lis
uftrag von Dr. K. C.
Bhamu [kcbham...@gmail.com]
Gesendet: Freitag, 13. Oktober 2017 00:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] optimization of an orthorhombic cell
Dear List,
Could you please help me to get optimize lattice parameters from the procedure
that I followed as
Dear List,
Could you please help me to get optimize lattice parameters from the
procedure that I followed as mentioned below:
The procedure is a four-step task what I am following:
The original lattice parameters were: a, b, c=16.763005, 24.803600,
16.320431 >> vol 6785.64777697697 bohr^3.
13 years old!
Peter, perhaps that pdf should be removed, or at least updated.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northw
I read it from:
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Optimization-Notes.pdf
anyway, I need guidance how to find the optimized a, b, c from the process
mentioned in the previous email.
Bhamu
On Fri, Oct 13, 2017 at 3:38 AM, Laurence Marks
wrote:
> I did not write notes on cell
I did not write notes on cell optimizations, just MSR1a. Swamped.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Pa
Dear Prof. Marks,
I read your optimization notes for orthorhombic cell and tried to optimize
an orthorhombic cell but I could not obtain an optimization plot.
So I am following the standard procedure as below taken from your
suggestion in the mailing list https://www.mail-archive.com/
wien@zeus.
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