I installed the bader program as follows.
$ wget http://theory.cm.utexas.edu/henkelman/c ... _64.tar.gz
$ tar xzvf bader_lnx_64.tar.gz
I created ACF.dat and BCF.dat files with this command ''./bader NaCl_valence.cube -ref NaCl_allelec.cube'' (I got these cube files with quantum espresso program).
But when I enter this command ''./bader chargefile'' the following error occurs;
GRID BASED BADER ANALYSIS (Version 1.04 02/08/20)
chargefile does not exist
Likewise, the following error occurs when I enter another command '' ./bader -p surfaces_atoms'';
GRID BASED BADER ANALYSIS (Version 1.04 02/08/20)
ERROR: Did not read a charge file name in the arguments
Can you help me please?
Bader error
Moderator: moderators
Re: Bader error
It looks like you ran the analysis properly using
./bader NaCl_valence.cube -ref NaCl_allelec.cube
but I'm not sure what you are trying to do when you ran
./bader chargefile
the argument, chargefile is supposed to be your charge density file, which is NaCl_valence.cube
if you want to add additional arguments, for example to print Bader volumes, you would use:
./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
./bader NaCl_valence.cube -ref NaCl_allelec.cube
but I'm not sure what you are trying to do when you ran
./bader chargefile
the argument, chargefile is supposed to be your charge density file, which is NaCl_valence.cube
if you want to add additional arguments, for example to print Bader volumes, you would use:
./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
Re: Bader error
Thank you very much Dear graeme.
./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
it is ok
./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
it is ok