previous step is present NBANDS = 48 # number of bands used EMIN = -20 ; EMAX = 20 # smallest/largest energy included in calculation NEDOS = 1000 # sampling...
14 KB (1,739 words) - 11:41, 8 April 2022
POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN = -20.0 EMAX = 10.0 NEDOS = 1601 EFG Calculation LEFG = .TRUE. QUAD_EFG = 0.0 25.5 Chemical...
4 KB (456 words) - 13:16, 14 November 2019
POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN = -20.0 EMAX = 10.0 NEDOS = 1601 EFG Calculation LEFG = .TRUE. QUAD_EFG = 146.6 0.0 Chemical...
4 KB (535 words) - 13:15, 14 November 2019
previous step is present NBANDS = 48 # number of bands used EMIN = -20 ; EMAX = 20 # smallest/largest energy included in calculation NEDOS = 1000 # sampling...
13 KB (1,631 words) - 15:08, 8 April 2022
