EMIN = -20 ; EMAX = 20 # smallest/largest energy included in calculation NEDOS = 1000 # sampling points for DOS LORBIT = 11 # calculate l-m decomposed DOS...
14 KB (1,739 words) - 11:41, 8 April 2022
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 Shift PREC...
4 KB (456 words) - 13:16, 14 November 2019
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 Shift...
4 KB (535 words) - 13:15, 14 November 2019
field effects #ALGO = Exact #NBANDS = 64 #LOPTICS = .TRUE. ; CSHIFT = 0.1 #NEDOS = 2000 ## and you might try with the following #LPEAD = .TRUE. ## Frequency...
2 KB (308 words) - 13:20, 14 November 2019
(see INCAR.DIAG) ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.1 NEDOS = 2000 # you might try #LPEAD = .TRUE. ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-8...
7 KB (1,091 words) - 08:43, 14 November 2019
additionally specify LOPTICS=.TRUE. INCAR ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. NEDOS = 2000 ISMEAR = 0 SIGMA = 0.05 GGA = PE Restart from the WAVECAR and WAVEDER...
7 KB (1,000 words) - 08:45, 14 November 2019
INCAR.LOPTICS) ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.100 NEDOS = 2000 ## and you might try with the following #LPEAD = .TRUE. ISMEAR = 0...
14 KB (2,054 words) - 13:21, 14 November 2019
EMIN = -20 ; EMAX = 20 # smallest/largest energy included in calculation NEDOS = 1000 # sampling points for DOS LORBIT = 11 # calculate l-m decomposed DOS...
13 KB (1,631 words) - 15:08, 8 April 2022
