Hi everyone,
I'm new to bader analysis and I have a problem with the program.
I generated the electron (pseudo-) charge density file (plot_num=0) from Quantum Espresso with the 3-d gaussian output format (output_format=6).
The pseudo-potentials I used are ultra-soft.
Ca 40.08 Ca.pz-n-vbc.UPF
Mg ...
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- Tue Sep 22, 2015 9:33 pm
- Forum: Bader
- Topic: Bader with Quantum Espresso
- Replies: 0
- Views: 34375