is significantly faster than the standard version. ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC =...
14 KB (2,276 words) - 09:43, 14 November 2019
number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision...
10 KB (1,601 words) - 09:44, 14 November 2019
temperature for MD # canonic (Nose) MD with XDATCAR updated every 10 steps MDALGO = 2 ä switch to select thermostat SMASS = 3 # Nose mass ISIF = 2 # this...
17 KB (2,359 words) - 15:00, 15 April 2022
number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # md with Andersen thermostat ANDERSEN_PROB=0.10 # collision probability...
7 KB (990 words) - 15:06, 15 April 2022
number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision...
8 KB (1,166 words) - 09:45, 14 November 2019
number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision...
9 KB (1,330 words) - 09:45, 14 November 2019
number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # metaDynamics with Andersen thermostat ANDERSEN_PROB=0.10 # collision...
10 KB (1,498 words) - 15:33, 15 April 2022
number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature MDALGO=11 # Andersen thermostat ANDERSEN_PROB=0.10 # collision probability LBLUEOUT=...
10 KB (1,455 words) - 08:46, 19 July 2022
FALSE. #Parallelization of ab initio calculations NCORE = 2 #MD IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000 POTIM = 3.0 RANDOM_SEED...
25 KB (3,601 words) - 15:13, 15 April 2022
