Dear all, I have been trying to calculate the bader charges using the approach suggested at: http://qe-forge.org/pipermail/pw_forum/2017-May/112779.html
but I am stuck with few questions and is wondering if someone could help me this. The steps I am following are as follow: 1. Do pw.x scf run 2. Do pp.x run with plot_num=0 to get electron (pseudo-)charge density and save in file rho_without_core.cube 3. do critic2 run with: crystal rho_without_core.cube load rho_without_core.cube core id rho zpsp Cl 7 C 4 H 1 rid file rho_with_core.cube field rho crystal rho_with_core.cube load rho_with_core.cube id rhoval integrable rhoval yt My questions are: 1. If I am extracting the right charge density from QE using pp.x in step 2? I am extracting electron (pseudo)-charge density 2. If I am specifying right valence electrons in step 3 with zpsp keyword, especially for Cl, should it be be 7 or 17? Also I need to specify total_density (rho_with_core.cube in above case) as the argument to integrable? Thank You, Ankit Jain Stanford University.
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