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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:<br>
<br>
<a class="moz-txt-link-freetext" href="http://schmeling.ac.rwth-aachen.de/cohp/">http://schmeling.ac.rwth-aachen.de/cohp/</a><br>
<br>
If you are good at programming, you may want to ask them what VASP
files are needed as input to their LOBSTER program. <br>
<br>
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.<br>
<br>
VESTA [ <a class="moz-txt-link-freetext" href="http://jp-minerals.org/vesta/en/">http://jp-minerals.org/vesta/en/</a> ] should be able to convert
the WIEN2k case.struct file to the VASP POSCAR (or case.vasp).<br>
<br>
Attached is my wien2chgcar script. It is not well tested. So use
it cautiously.<br>
<br>
In a terminal, this perl script is ran with:<br>
<br>
wien2chgcar case.vasp case.rho3d >> CHGCAR<br>
<br>
The script needs two files as input:<br>
<br>
1. case.vasp: This is from the case.struct conversion using VESTA<br>
2. case.rho3d: This is the file created by the wien2venus.py script
[ <a class="moz-txt-link-freetext" href="http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html">http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html</a> ]<br>
<br>
The script outputs a VASP file: CHGCAR<br>
<br>
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 [
<a class="moz-txt-link-freetext" href="https://hp.physnet.uni-hamburg.de/group_magno/sokatov/vasp.php">https://hp.physnet.uni-hamburg.de/group_magno/sokatov/vasp.php</a> ].<br>
<br>
To help create wien2chgcar, I think I found the CHGCAR file format
on the internet:<br>
<br>
<a class="moz-txt-link-freetext" href="https://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html">https://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html</a><br>
<a class="moz-txt-link-freetext" href="https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=12631">https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=12631</a><br>
<br>
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:<br>
<br>
<a class="moz-txt-link-freetext" href="https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=7">https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=7</a><br>
<br>
<div class="moz-cite-prefix">On 10/9/2017 5:08 AM, ben amara imen
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACAZvnrCQu3kmgH=FT5XUKJ5BrN0g=3oBNaK=3DQEEB+MLTQmg@mail.gmail.com">Dear
<div><br>
<span style="color:rgb(34,34,34);font-family:"Helvetica
Neue",Arial,sans-serif;line-height:20px">I don't know
whether or not wien2k can calculate COOP (Crystal Orbital </span><span
style="color:rgb(34,34,34);font-family:"Helvetica
Neue",Arial,sans-serif;line-height:20px">Overlap
Populations)?. Thanks</span><br
style="color:rgb(34,34,34);font-family:"Helvetica
Neue",Arial,sans-serif;line-height:20px">
</div>
</blockquote>
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