Search found 6 matches

by paapu
Fri Jun 17, 2011 10:17 am
Forum: VTSTTools
Topic: chgdiff failed
Replies: 0
Views: 36368

chgdiff failed

Dear All,

I added to vasp CHGCAR files with chgsum, that was fine.
But when using chgdiff for the output file resulting from chgsum (CHGCAR_sum) and another CHGCAR file
an error resulted
>Atoms in file1: 0, Atoms in file2: 0
>Points in file1: 0.195141112677741, Points in file2: 0.227019420883369 ...
by paapu
Tue Jun 07, 2011 8:10 am
Forum: Bader
Topic: DOS projected onto Bader volumes
Replies: 3
Views: 70087

Re: DOS projected onto Bader volumes

Hei,

Is it so that in step 4) INCAR for bader-dos-analysis
LAECHG = .TRUE.
is not needed?

Is it all electron density or the valence density one is analyzing in 'DOS projected onto Bader volumes' ?

Terveisin, Markus
by paapu
Fri Jun 03, 2011 12:12 pm
Forum: Bader
Topic: split_dos.ksh
Replies: 1
Views: 44732

split_dos.ksh

Dear Developers,

Just to be sure:

In documentation it is said
>Note: the split_dos.ksh script should be run first to get the resulting new files labeled as
>DOS1, DOS2, ..., DOSN,where N is the number of atoms in the unit cell.
(http://theory.cm.utexas.edu/vtsttools/scripts/ section 'Density of ...
by paapu
Fri Jun 03, 2011 11:53 am
Forum: Bader
Topic: Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes
Replies: 0
Views: 39213

Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes

Dear Developers,

I compiled 'DOS Projection in Bader Volumes' using VASP5.2.2. with no problems.

However, when running the example dosrun.tar.gz. at http://theory.cm.utexas.edu/vtsttools/dos/
I get a different PROCAR compared what is in dosrun_complete.tar.gz at http://theory.cm.utexas.edu ...
by paapu
Thu Apr 28, 2011 10:20 am
Forum: Bader
Topic: chgcar_mod.f90 VASP input problems
Replies: 2
Views: 54339

Re: chgcar_mod.f90 VASP input problems

Thank's! (that was quick)

With source code 04/27/11 - Version 0.27d, compiled with gfortran
I'm now able to reproduce example:
NaCl crystal (vasp chgcar) (at http://theory.cm.utexas.edu/vtsttools/bader/)

Terveisin, Markus
by paapu
Wed Apr 27, 2011 1:14 pm
Forum: Bader
Topic: chgcar_mod.f90 VASP input problems
Replies: 2
Views: 54339

chgcar_mod.f90 VASP input problems

Dear Baders,

I have a standard setup: a PC with Ubuntu 10.04 and gfortran shipped with it.

Since there was no binary of bader for me
(the binaries failed to run, complained about libraries). I compiled source with no problem
from http://theory.cm.utexas.edu/bader/
Source Code (v0.27b 02/23/11)
by ...