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  • different? Hints: What CSHIFT is used in the ALGO=CHI calculation? Try redoing the LOPTICS=.TRUE. calculation with the same CSHIFT as VASP chose for the...
    14 KB (2,054 words) - 13:21, 14 November 2019
  • without ## local field effects #ALGO = Exact #NBANDS = 64 #LOPTICS = .TRUE. ; CSHIFT = 0.1 #NEDOS = 2000 ## and you might try with the following #LPEAD = .TRUE...
    2 KB (308 words) - 13:20, 14 November 2019
  • TRUE.. INCAR (see INCAR.DIAG) ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.1 NEDOS = 2000 # you might try #LPEAD = .TRUE. ISMEAR = 0 SIGMA = 0...
    7 KB (1,091 words) - 08:43, 14 November 2019