[Wien] COOP

[Gavin Abo]

You may want to contact Prof. Dronskowski's group and ask if they are 
doing any development of the COHP/COOP LOBSTER program for WIEN2k.  As 
it says "Other codes may follow…" on their website:

http://schmeling.ac.rwth-aachen.de/cohp/

If you are good at programming, you may want to ask them what VASP files 
are needed as input to their LOBSTER program.

If it doesn't require much data as input, maybe you can write your own 
program to extract any needed information from the WIEN2k files and 
write out the VASP files that LOBSTER needs or search the internet to 
see if you can find any conversion tools/programs/scripts that can help 
with that.

VESTA [ http://jp-minerals.org/vesta/en/ ] should be able to convert the 
WIEN2k case.struct file to the VASP POSCAR (or case.vasp).

Attached is my wien2chgcar script.  It is not well tested.  So use it 
cautiously.

In a terminal, this perl script is ran with:

wien2chgcar case.vasp case.rho3d >> CHGCAR

The script needs two files as input:

1. case.vasp: This is from the case.struct conversion using VESTA
2. case.rho3d: This is the file created by the wien2venus.py script [ 
http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html ]

The script outputs a VASP file: CHGCAR

The script was made to create the CHGCAR file just with the data needed 
as input for chgfilt, which converts CHGCAR to an OpenDx readable format 
[ https://hp.physnet.uni-hamburg.de/group_magno/sokatov/vasp.php ].

To help create wien2chgcar, I think I found the CHGCAR file format on 
the internet:

https://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html
https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=12631

If you need a description of the EIGENVAL file format for writing a 
code, it looks like it is described in the following VASP forum thread:

https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=7

On 10/9/2017 5:08 AM, ben amara imen wrote:
> Dear
>
> I don't know whether or not wien2k can calculate COOP (Crystal Orbital 
> Overlap Populations)?. Thanks
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#!/usr/bin/perl
#
# Used to convert Wien2k data to VASP's CHGCAR file
#
# usage: wien2chgcar file.vasp file.rho3d
#
# output to stdout
#
# To redirect stdout to a file:
# wien2chgcar file.vasp file.rho3d >> CHGCAR_outfilename
#
#
#Requires case.vasp and case.rho3d
#case.rho3d is created with the wien2venus.py script
#case.struct is opened in VESTA and exported as case.vasp
#

#Reads case.vasp
open FILE1,$ARGV[0];
  $line1 = <FILE1>;
  $line2 = <FILE1>;
  $line3 = <FILE1>;
  $line4 = <FILE1>;
  $line5 = <FILE1>;
  $line6 = <FILE1>;
  @line7 = split(' ',<FILE1>);
  @linestofile1end = <FILE1>;
close FILE1;

#Sums the number of atoms of each element to get the total number of atoms
$natoms=0;
foreach $i (@line7){
    $natoms+=$i;
}

open FILE2,$ARGV[1];
  $line1f2 = <FILE2>;
  $line2f2 = <FILE2>;
  $line3f2 = <FILE2>;
  @line4f2 = split(' ',<FILE2>);
  @linestofile2end = <FILE2>;
close(FILE2);

#Combines case.vasp and case.rho3d to create CHGCAR_case
print $line1;
print $line2;
print $line3;
print $line4;
print $line5;
print '    ',$natoms,"\n";
print @linestofile1end,"\n";
print $line4f2[0],' ',$line4f2[1],' ',$line4f2[2],"\n";
print @linestofile2end;