[Wien] case.in1c missing for a centrosymmetric case doing U+SO

Luc Fruchter luc.fruchter at u-psud.fr
Sun Apr 26 12:06:43 CEST 2020


># remember: the recommendation is to do this in steps in order to get
># more likely the groundstate for correlated compounds and usually you
># also want to see anyway what is the effect of SO and of U as compared
># to a plain PBE calculation
>runsp_lapw (-p)
>save_lapw PBE_no_so
>runsp_lapw -so (-p)
>save_lapw PBE_so
>runsp_lapw -orb -so (-p)
>save_lapw PBE_U_so



If one should process ORB and SO by steps to help converge to the 
groundstate, then shouldn't one run the successive runsp_lapw with -NI 
option, in order to initialize with the previous output ?
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