Dear Ari Paavo Seitsonen, Thank you sir for a reply. My apologies for not providing the input file. I want to create a slab structure from the bulk structure.
1) I have understood that, if slab structure is in xy plane and if we add +10 angstorms to the structure will suffice the need. [ the two slabs will be separated by 10 angstorms] 2) Please find the attached input obtained as output form cif2qsh. Thank you so much for a reply, with regards, K. Mohan On Mon, Jan 19, 2015 at 3:45 AM, Ari P Seitsonen <[email protected]> wrote: > > 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 > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > 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. >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
test.in
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