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
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
y 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. Best is to start first with the degree of free
).
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
Namens *Dr.
> K. C. Bhamu
> *Verzonden:* vrijdag 13 oktober 2017 14:04
> *Aan:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
> *Onderwerp:* Re: [Wien] optimization of an orthorhombic cell
>
>
>
> Thank you very much for a hint.
>
> I thought the value
14:04
Aan: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
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 opti
> 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
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
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
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/
12 matches
Mail list logo
