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by yihu09
Tue Sep 22, 2015 9:33 pm
Forum: Bader
Topic: Bader with Quantum Espresso
Replies: 0
Views: 20228

Bader with Quantum Espresso

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 24.3...