XC_GRID section ( XC_SMOOTH_RHO and XC_DERIV)
hgche... at gmail.com
Thu Apr 2 21:04:00 CEST 2015
I want to know in detail about XC_SMOOTH_RHO and XC_DERIV.
For some systems NN10 (XC_SMOOTH_RHO) works and default won't works for
those system, and for some system default is fine. Also, Which XC_DERIV
option (default, spline2_smooth, spline 3) should be used? Using different
spline gives different density in First principle Monte Carlo simulations.
And same with XC_SMOOTH_RHO, which option we need to be use? Can anyone
suggest me some good references for this? I want to know these things in
detail. Please let me know asap.
Mississippi State University
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