mirror of
https://github.com/triqs/dft_tools
synced 2024-11-07 14:43:49 +01:00
9258054057
The example allows one to get an idea of how to define projectors in case of a complex system with several atoms per unit cell.
40 lines
515 B
Plaintext
40 lines
515 B
Plaintext
ADDGRID = TRUE
|
|
ALGO = NORMAL
|
|
EDIFF = 0.00001
|
|
EDIFFG = -0.01
|
|
EMAX = 13.0
|
|
EMIN = -3.0
|
|
ENCUT = 500
|
|
IBRION = -1
|
|
ICHARG = 11
|
|
ISIF = 2
|
|
ISMEAR = -5
|
|
ISPIN = 1
|
|
ISYM = -1
|
|
LASPH = FALSE
|
|
LCHARG = TRUE
|
|
LDAU = FALSE
|
|
LDAUJ = 0 0 0 0 0
|
|
LDAUL = 0 2 0 0 0
|
|
LDAUTYPE = 2
|
|
LDAUU = 0 6.2 0 0 0
|
|
LMAXMIX = 6
|
|
LORBIT = 0
|
|
LREAL = Auto
|
|
ROPT = 1e-3 1e-3 1e-3
|
|
LWAVE = FALSE
|
|
NEDOS = 1001
|
|
NELM = 100
|
|
NELMDL = -9
|
|
NELMIN = 5
|
|
NPAR = 4
|
|
NSIM = 1
|
|
NSW = 0
|
|
POTIM = 0.1
|
|
PREC = Accurate
|
|
SIGMA = 0.05
|
|
SMASS = 0.5
|
|
SYMPREC = 1.0e-12
|
|
|
|
LOCPROJ = 5 6 7 8 : d : Hy
|