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  • step uses the INCAR.BSE file: PREC = Normal ; ENCUT = 250.0 ALGO = BSE ANTIRES = 0 ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 NBANDS = 128 NBANDSO
    6 KB (791 words) - 13:20, 14 November 2019
  • for this step looks as follows: PREC = Normal ; ENCUT = 250.0 ALGO = TDHF ANTIRES = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 NBANDS = 16 NBANDSO = 4 NBANDSV
    6 KB (1,027 words) - 13:47, 14 November 2019
  • like the following: System = Si PREC = Normal ; ENCUT = 250.0 #ALGO = BSE ANTIRES = 0 ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 EDIFF = 1.E-8 # default 1.E-4
    7 KB (1,046 words) - 14:17, 14 November 2019