2015-11-18 19:02:21 +01:00
|
|
|
ADDGRID = TRUE
|
|
|
|
|
ALGO = NORMAL
|
|
|
|
|
EDIFF = 0.00001
|
|
|
|
|
EDIFFG = -0.002
|
|
|
|
|
EMAX = 13.0
|
|
|
|
|
EMIN = -2.0
|
|
|
|
|
ENCUT = 550
|
|
|
|
|
ENAUG = 1100
|
|
|
|
|
IBRION = -1
|
|
|
|
|
ICHARG = 1
|
|
|
|
|
ISIF = 4
|
|
|
|
|
ISMEAR = -5
|
|
|
|
|
ISPIN = 1
|
|
|
|
|
ISYM = -1
|
|
|
|
|
LASPH = TRUE
|
|
|
|
|
LCHARG = TRUE
|
|
|
|
|
LDAU = False
|
|
|
|
|
LDAUJ = 0 1.0 0 0 0
|
|
|
|
|
LDAUL = -1 2 -1
|
|
|
|
|
LDAUTYPE = 1
|
|
|
|
|
LDAUU = 0 5.0 0 0 0
|
|
|
|
|
LDAUPRINT = 1
|
|
|
|
|
LMAXMIX = 6
|
|
|
|
|
LORBIT = 0
|
|
|
|
|
LREAL = False
|
|
|
|
|
ROPT = 1e-3 1e-3 1e-3
|
|
|
|
|
LWAVE = FALSE
|
2016-03-24 19:25:34 +01:00
|
|
|
NBANDS = 16
|
2015-11-18 19:02:21 +01:00
|
|
|
NEDOS = 501
|
|
|
|
|
NELM = 100
|
|
|
|
|
NELMDL = -7
|
|
|
|
|
NELMIN = 7
|
|
|
|
|
NPAR = 4
|
|
|
|
|
NSIM = 8
|
|
|
|
|
NSW = 0
|
|
|
|
|
POTIM = 0.4
|
|
|
|
|
PREC = Accurate
|
|
|
|
|
SIGMA = 0.1
|
|
|
|
|
SMASS = 0.5
|
|
|
|
|
SYMPREC = 1.0e-6
|
|
|
|
|
|
|
|
|
|
LOCPROJ = 1 : d : Hy
|
