1e-6 # electronic convergence PREC = Normal IBRION = 1 # DIIS algorithm POTIM = 0.5 NSW = 20 EDIFFG = -0.01 # max forces: 0.1eV/AA NELMIN = 5 # at least...
14 KB (2,126 words) - 10:00, 14 November 2019
################ #IBRION = 6; LPEAD=.TRUE; LCALCEPS=.TRUE. #NFREE = 2 ; POTIM = 0.015 #In both 1 and 2 the calculated dielectric function is in vasprun...
8 KB (1,185 words) - 13:13, 11 November 2021
#MD IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000 POTIM = 3.0 RANDOM_SEED = 88951986 0 0 #Machine learning paramters ML_LMLFF = ...
25 KB (3,603 words) - 15:13, 15 April 2022