Dear Mohan maruthi sena,
I do not have an opportunity to look at your .cif-file in detail just
now, and you do not provide the full input file, so I can just guess with
two errors that I am particularly good at doing myself:
- Are your atomic coordinates in the crystal coordinates? Does your input
file have the correct option for that?
- Maybe your .cif file contains fractional occupations and thus several
configurations with different atomic positions might be possible; I do not
know what 'cif2qe.sh' would do in that case.
Constructing the input file starting from a pdb file would probably not
be too tedious (one might lose some symmetries, however, if present as the
pdb uses few digits in the atomic positions, in Angstroms if I am not
wrong). I do not fully understand your question 2), do you mean that the
structure that you built from the .cif file is a slab structure? Or that
the .cif contains a bulk structure and you want to create a slab starting
from that input? Well, you have first to determine the direction along the
surface of the slab and its normal (orthogonal to the surface), and then
add 10 Angstroms or more in that direction (and naturally adjust the
coordinates if they are in crystal coordiates).
Hopefully this helps you at least a little bit forward.
Greetings from Rome,
apsi
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Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sun, 18 Jan 2015, Mohan maruthi sena wrote:
Hi all,
I recently started using espresso. I want to optimize a crystal
structure. By looking at the previous posts , I tried to
use cif2qe.sh script to convert from .cif to .inp file. I tried with various
examples and it was working. I could not prepare inp
file for the attached cif file. I have visualized the cif file in vesta,
gaussian and then saved those .cif file. It prepared input
files but the atoms are too close.
1) Can some please let me how to give prepare input file for espresso 5.1.1,
using cif or pdb file?
2) If want to create a slab structure and maintain 10 angstorms distance
between the slabs? How can i do this in espresso?
3) I have used the following server
(http://j-ice.sourceforge.net/ondemand/index.html) but could not get the input
file.
Please find the attached cif and espresso input files.
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