Bader error
Posted: Tue Nov 16, 2021 9:20 pm
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?
$ 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?