calculation is started from the same random seed (rseed="RANDOM_SEED = 311137787 0 0"). After each step the last random seed is copied to the INCAR file for...
8 KB (1,173 words) - 09:45, 14 November 2019
runs is reproducible cp POSCAR.init POSCAR cp INCAR.init INCAR rseed="RANDOM_SEED = 311137787 0 0" echo $rseed >> INCAR i=1 while [ $i -le 50 ] do # start...
7 KB (990 words) - 15:06, 15 April 2022
runs is reproducible cp POSCAR.init POSCAR cp INCAR.init INCAR rseed="RANDOM_SEED = 311137787 0 0" echo $rseed >> INCAR i=1 while [ $i -le 50 ] do # start...
9 KB (1,330 words) - 09:45, 14 November 2019
runs is reproducible cp POSCAR.init POSCAR cp INCAR.init INCAR rseed="RANDOM_SEED = 311137787 0 0" echo $rseed >> INCAR i=1 while [ $i -le 100 ] do # start...
10 KB (1,499 words) - 15:33, 15 April 2022
runs is reproducible - not needed # in a real-world application rseed="RANDOM_SEED = 311137787 0 0" #c loop over "points" (i.e. structures #c with difference...
10 KB (1,455 words) - 08:46, 19 July 2022
MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000 POTIM = 3.0 RANDOM_SEED = 88951986 0 0 #Machine learning paramters ML_LMLFF = .TRUE. ML_ISTART...
25 KB (3,603 words) - 15:13, 15 April 2022
