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.
ja037055wsi20030711_112804.cif
Description: CIF chemical test
test.in
Description: Binary data
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