thermostat. The tag SMASS specifies the Nose mass, which is a ficitional mass for the fictional coordinate of the heat bath. The choice of SMASS=1.0 should work...
14 KB (2,278 words) - 09:43, 14 November 2019
molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep 1 fs SMASS = -3 ! Nose Hoover thermostat TEBEG = 2000 ; TEEND = 2000 ! temperature...
2 KB (446 words) - 13:46, 14 November 2019
XDATCAR updated every 10 steps MDALGO = 2 ä switch to select thermostat SMASS = 3 # Nose mass ISIF = 2 # this tag selects the ensemble in combination with...
17 KB (2,358 words) - 15:00, 15 April 2022
#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 = 88951986 0 0 #Machine...
25 KB (3,603 words) - 15:13, 15 April 2022
