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  • means of PEAD #EDIFF = 1E-8 # finite field requires very tight convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE
    2 KB (308 words) - 13:20, 14 November 2019
  • As an alternative to LEPSILON = .TRUE. ## you might try the following: #LCALCEPS = .TRUE. ## and: #IBRION = 6 #NFREE = 2 KPOINTS (see KPOINTS.8) 8x8x8 0
    14 KB (2,054 words) - 13:21, 14 November 2019
  • ############################################ #IBRION = 6; LPEAD=.TRUE; LCALCEPS=.TRUE. #NFREE = 2 ; POTIM = 0.015 #In both 1 and 2 the calculated dielectric
    8 KB (1,173 words) - 09:51, 14 November 2019