Hi all,
i used following input and changed ecut from 40 to 400, but total energy not
converged yet.
can you help me?
&CONTROL
calculation = "scf"
forc_conv_thr = 1.00000e-04
max_seconds = 8.64000e+04
nstep = 1000
outdir = "./out"
prefix = "S"
pseudo_dir = "./"
restart_mode = "from_scratch"
tprnfor = .TRUE.
tstress = .TRUE.
verbosity = "high"
/
&SYSTEM
a =
b =
c =
ibrav =
nat = 12
ntyp = 2
ecutrho = 400
ecutwfc = 40
input_dft = "BLYP"
vdw_corr = "Grimme-D3"
assume_isolated = "2D",
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
4 4 1 0 0 0
ATOMIC_SPECIES
ATOMIC_POSITIONS {angstrom}
best regards,
sabike ghasemi, phd student, Damghan university
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