Hi
I have some old well tested .vps pseudopotential files. I would like to
keep using these, but we are changing computers, and the binary files
are not transferable.
Is there any way I can convert my .vps files to the ASCII .psf version?
With kind regards,
Carsten Rostgaard
--
Carsten Rost
Dear Carsten,
I guess the only way to "convert" is to generate the pseudopotential
from scratch using atom program. The cutoff radii as well as other
parameters you will find in the beginning of the .vps file.
regards,
Yurko
2008/10/31 Carsten Rostgaard <[EMAIL PROTECTED]>:
> Hi
>
> I have some o
Carsten,
the "Util"subdirectory contains two files vpsa2bin.f
c This program converts pseudopotential "VPS" files (created by
c the ATOM program) from ASCII to Binary.
and vpsb2asc.f:
c This program converts pseudopotential "VPS" files (created by
c the ATOM program) from Binary
Hi:
I would like to know how to calculate the bulk cohesion energy of a crystalline
solid (in my case, Fe) with Siesta. I guess it is the difference between the
total energies of the atom in the bulk and the isolated atom.
Thanks,
Roberto
I would like to know how to calculate the bulk cohesion energy of a
crystalline solid (in my case, Fe) with Siesta. I guess it is the
difference between the total energies of the atom in the bulk and the
isolated atom.
Yes. But you have to do it with identical grid.
And also don't forget about
Yes. But you have to do it with identical grid.
And also don't forget about basis set superposition error (BSSE) corrections,
i.e. your single atom should have the ghost atoms around it in the same
geometry as in your bulk (nearest neighbors would be enough).
Ok, but, see, the bcc Fe unit
Ok, but, see, the bcc Fe unit (primitive) cell has only one atom. If I
include ghost atoms in the calculation of the isolated atom, I will have
a basis set in this case larger than that used for the bulk calculation.
You have to take a unit cell of ~10A for an isolated atom,
carefully adjust th
7 matches
Mail list logo
