UT theoretical chemistry code forum

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 ...

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

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 ...

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/vtsttools ...

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

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 ...