[Pw_forum] nscf calculation

[Q.J.Wang]

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.




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Best regards

 

Q.J. Wang

XiangTanUniversity
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