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  • PREC = High ISMEAR = 0 ; ISIGMA = 0.01 EDIFF = 1.E-8 GGA = PS ALGO = Exact LOPTICS = .TRUE. INCAR ionic contributions to the frequency dependent dielectric
    8 KB (1,173 words) - 09:51, 14 November 2019
  • xml of the LOPTICS=.TRUE. run (e.g., vasprun_loptics.xml), you might execute plotall to compare the dielectric functions computed with LOPTICS=.TRUE. and
    14 KB (2,054 words) - 13:21, 14 November 2019
  • with LOPTICS = .TRUE. (see above) #ALGO = CHI ; LSPECTRAL = .FALSE. #LRPA = .FALSE. ## be sure to take the same number of bands as for ## the LOPTICS =
    2 KB (308 words) - 13:20, 14 November 2019
  • .FALSE. LOPTICS = .TRUE. ; LPEAD = .TRUE. OMEGAMAX = 40 By specyfing ALGO=Nothing we do nothing except reading the WAVECAR file. Using LOPTICS=.TRUE. and
    6 KB (791 words) - 13:20, 14 November 2019
  • corresponding WAVEDER file we additionally specify LOPTICS=.TRUE.. INCAR (see INCAR.DIAG) ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.1 NEDOS = 2000 # you
    7 KB (1,091 words) - 08:43, 14 November 2019
  • corresponding WAVEDER file we additionally specify LOPTICS=.TRUE. INCAR ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. NEDOS = 2000 ISMEAR = 0 SIGMA = 0.05 GGA
    7 KB (1,000 words) - 08:45, 14 November 2019
  • number of bands in the consecutive BSE calculation should be the same! LOPTICS = .TRUE.; LPEAD = .FALSE. ISYM = -1 OMEGAMAX = 40 Finally the averaging
    6 KB (1,027 words) - 13:47, 14 November 2019
  • DIAG): ALGO = Exact NBANDS = 64 NELM = 1 LOPTICS = .TRUE. ISMEAR = 0 ; SIGMA = 0.05 In this step one needs to set LOPTICS=.TRUE. so that VASP calculates the
    7 KB (1,120 words) - 13:21, 14 November 2019
  • ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE. OMEGAMAX = 40 The KPOINTS
    7 KB (1,046 words) - 14:17, 14 November 2019
  • from previous step is present NBANDS = 96 # need for a lot of bands in GW LOPTICS = .TRUE. # we need d phi/ d k for GW calculations for long-wave limit Restart
    9 KB (1,423 words) - 08:47, 14 November 2019
  • from previous step is present NBANDS = 96 # need for a lot of bands in GW LOPTICS = .TRUE. # we need d phi/ d k for GW calculations for long-wave limit Restart
    13 KB (1,576 words) - 12:42, 9 July 2018
  • from previous step is present NBANDS = 96 # need for a lot of bands in GW LOPTICS = .TRUE. # we need d phi/ d k for GW calculations for long-wave limit Restart
    14 KB (1,737 words) - 08:47, 14 November 2019