mirror of
https://github.com/triqs/dft_tools
synced 2024-11-07 06:33:48 +01:00
50 lines
612 B
Plaintext
50 lines
612 B
Plaintext
|
ADDGRID = TRUE
|
||
|
|
AMIX = 0.1
|
||
|
|
AMIN = 0.01
|
||
|
|
BMIX = 0.0001
|
||
|
|
#IMIX = 1
|
||
|
|
#MIXFIRST = True
|
||
|
|
ALGO = NORMAL
|
||
|
|
EDIFF = 0.00001
|
||
|
|
EDIFFG = -0.002
|
||
|
|
EMAX = 13.0
|
||
|
|
EMIN = -2.0
|
||
|
|
ENCUT = 600
|
||
|
|
ENAUG = 1100
|
||
|
|
IBRION = -1
|
||
|
|
ICHARG = 5
|
||
|
|
ISIF = 4
|
||
|
|
ISMEAR = 2
|
||
|
|
ISPIN = 2
|
||
|
|
ISYM = -1
|
||
|
|
LASPH = TRUE
|
||
|
|
LCHARG = TRUE
|
||
|
|
LDAU = True
|
||
|
|
LDAUJ = 0
|
||
|
|
LDAUL = 3
|
||
|
|
LDAUTYPE = 2
|
||
|
|
LDAUU = 0.0
|
||
|
|
LDAUPRINT = 2
|
||
|
|
LMAXMIX = 6
|
||
|
|
LORBIT = 13
|
||
|
|
LREAL = False
|
||
|
|
ROPT = 1e-3 1e-3 1e-3
|
||
|
|
LWAVE = TRUE
|
||
|
|
MAGMOM = 1.1
|
||
|
|
#NBANDS = 16
|
||
|
|
NEDOS = 501
|
||
|
|
NELM = 100
|
||
|
|
NELMDL = -7
|
||
|
|
NELMIN = 1
|
||
|
|
NPAR = 4
|
||
|
|
NSIM = 1
|
||
|
|
NSW = 0
|
||
|
|
POTIM = 0.4
|
||
|
|
PREC = Accurate
|
||
|
|
SIGMA = 0.1
|
||
|
|
SMASS = 0.5
|
||
|
|
SYMPREC = 1.0e-6
|
||
|
|
|
||
|
|
# Projectors
|
||
|
|
LOCPROJ = 1 : f : Pr 1
|