Search results

MD setting ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature...

MD setting ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature...

# MD setting ################################## IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature...

SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Initial charge-density in startjob from overlapping...

ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation...

1E-6 MAXMIX = 60 # reuse the mixer between ionic steps, saves time dynamic: NSW = 100 IBRION = 5 NFREE = 2 Small termination criterion (EDIFF). Automatic...

ICHARG = 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation...

little writing to save disc space) IBRION = 0 # main molecular dynamics tag NSW = 400 # number of MD steps POTIM = 3 # time step of MD NWRITE = 0 # controls...

calculations NCORE = 2 #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...