Search found 7 matches

by Phani Kanth
Sat Aug 14, 2010 5:37 am
Forum: VTSTTools
Topic: Generation of Surfaces from Bulk Crystal Structure
Replies: 0
Views: 10526

Generation of Surfaces from Bulk Crystal Structure

Hi All, Could you please tell me if there is an availability of code/tool for generating any surface of interest starting from bulk crystal structure. It looks generating the surfaces with any h k l apart from those for FCC and BCC looks more complicated (for eg. Orthorhombic unit cell). I am not su...
by Phani Kanth
Thu Jul 22, 2010 11:38 am
Forum: VTSTTools
Topic: cif2pos.pl script
Replies: 6
Views: 18214

cif2pos.pl script

Dear Sir, I was trying to use cif2pos.pl script for converting the cif file collected from ICSD to POSCAR file used in VASP. However, I couldn't do it. Could you please provide me, if latest version of this script is available. It seems the code available with me from your website is only considerin...
by Phani Kanth
Tue Jul 06, 2010 11:27 am
Forum: VTSTTools
Topic: using chgdiff.pl
Replies: 12
Views: 24712

Re: using chgdiff.pl

Dear Sir, Thanks for suggestions. Could you please tell me, if it is sufficient to relax a single atom of Li (with ISIF=2 ) in a large box where the influence of periodic images are nullified and then get that CHGCAR file? In LiCoO2-CoO2 system, we have 3 formula units in Unit Cell. So.. would it be...
by Phani Kanth
Thu Jun 24, 2010 12:36 pm
Forum: VTSTTools
Topic: using chgdiff.pl
Replies: 12
Views: 24712

Re: using chgdiff.pl

Hi, I have done calculations for LiCoO2 - CoO2 system (which is a layered hexagonal system with R-3m space group). If I need to see the charge transfer from Li to Co and O when lithium is inserted into CoO2 structure (i.e., difference in CHGCAR files of both compounds), the chgdiff.pl code works wit...
by Phani Kanth
Thu Jun 24, 2010 11:21 am
Forum: VTSTTools
Topic: using chgdiff.pl
Replies: 12
Views: 24712

Re: using chgdiff.pl

Hi,

I too have the same question. One more addition to that. If the KPOINTS are different, though atomic coordinates are same, will it work?

Could you please post, what happened when different atomic coordinates are taken for both files generation?

Thanks and Regards,
Phani Kanth
by Phani Kanth
Wed Jun 16, 2010 8:08 am
Forum: Bader
Topic: Radii of Sphere for Charge Integration
Replies: 1
Views: 8444

Radii of Sphere for Charge Integration

Dear Sir, Could you please tell me how to get the radii of spheres for individual atoms in a unit cell over which charge integration is carried out in obtaining Bader charges? Are they fixed for a given system or what is the criterion set in evaluating charges accurately? Is there a way to modify th...
by Phani Kanth
Fri May 28, 2010 10:42 am
Forum: Bader
Topic: if LAECHG=.TRUE. then AECCAR1?
Replies: 1
Views: 10470

if LAECHG=.TRUE. then AECCAR1?

Dear Sir, While carrying out Bader Analysis for calculating the charges, I used the LAECHG=.TRUE. tag to generate core and valance charge densities. As described in "http://theory.cm.utexas.edu/bader/vasp.php", the AECCAR0 file corresponds to core charge and AECCAR2 corresponds to valance ...