Bader error

Bader charge density analysis

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Taha55
Posts: 8
Joined: Tue Nov 02, 2021 6:54 pm

Bader error

Post by Taha55 »

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?
graeme
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Re: Bader error

Post by graeme »

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 ...
Taha55
Posts: 8
Joined: Tue Nov 02, 2021 6:54 pm

Re: Bader error

Post by Taha55 »

Thank you very much Dear graeme.

./bader NaCl_valence.cube -ref NaCl_allelec.cube -p ...
it is ok
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