UT theoretical chemistry code forum

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 ...

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 ...

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 ...

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 ...

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

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 ...

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 charge ...