Dear Paolo,
I found somebody to calculate differential charge of materials using nscf and
scf, the calculation steps are described as belowing:
1. Doing a non-self-consistent calculation using pw.x (setting
electron_maxstep=0), and obtaining the total charge data using pp.x (e.g.
filplot='nscf_charge.dat', plot_num=0);
2. Doing another self-consistent calculation using pw.x, and
obtaining the total charge data usingpp.x (e.g. filplot='scf_charge.dat',
plot_num=0);
At last, the differential charge is gotten by a post-processing utility,
however, I can't perform the nscf without scf at first.
--
Best regards
Q.J. Wang
XiangTanUniversity
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