Dear all,
I've been trying to do a spin orbit coupling (SOC) calculation of a hetero
structure including 2D WSe2 on CrSnSe3 which involves 22 atoms. I've done
collinear scf calculation and used that charge density for the SOC scf
calculation. The problem is that the SOC calculation isn't converging. It's
giving me either "too many bands are not converged" error or it is starting the
iterations and then crashing after 3/4 iterations with extremely high estimated
scf accuracy.
Here is the input file:
&CONTROL
calculation = "scf"
etot_conv_thr = 7.34986e-07
forc_conv_thr = 3.88938e-04
max_seconds = 6.32070e+16
nstep = 201
outdir = "./output"
prefix = "pwscf"
pseudo_dir = "./pp"
verbosity = "high"
/
&SYSTEM
a = 6.60800e+00
angle1(4) = 0.00000e+00
angle2(4) = 0.00000e+00
c = 22
degauss = 0.01
ecutrho = 5.00000e+02
ecutwfc = 5.00000e+01
lspinorb = .TRUE.
nat = 22
noncolin = .TRUE.
ntyp = 5
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 0.00000e+00
starting_magnetization(4) = 5.00000e-01
starting_magnetization(5) = 0.00000e+00
vdw_corr = "DFT-D3"
lforcet = .true.
/
&ELECTRONS
conv_thr = 1.00000e-05
electron_maxstep = 1001
mixing_beta = 1.00000e-01
startingpot = "file"
startingwfc = "atomic+random"
diago_david_ndim = 4
/
K_POINTS {automatic}
8 8 1 0 0 0
ATOMIC_SPECIES
W 183.84000 W.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Se 78.96000 Se.rel-pbe-n-kjpaw_psl.1.0.0.UPF
Sn 118.71000 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Cr 51.99610 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Se2 78.96000 Se.rel-pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Se 3.320968 1.899730 20.509972
Se 0.021188 1.901368 20.505840
Se -1.635643 4.757116 20.506009
Se 1.665784 4.763660 20.505894
W 1.673923 0.943296 18.822292
W 4.972965 0.951723 18.822572
W 3.316615 3.804372 18.822599
W 0.016816 3.807336 18.818434
Se 0.026122 1.895953 17.139140
Se -1.642632 4.755105 17.139611
Se 1.667899 4.770983 17.140416
Se 3.320796 1.899926 17.133164
Se2 2.591941 0.029162 13.726700
Se2 5.259905 2.284614 13.726937
Se2 1.971730 3.466742 13.725464
Sn 6.578658 0.019180 13.606903
Cr -0.030144 3.834594 12.127656
Cr 3.273876 1.927112 12.115156
Sn 6.577819 0.019329 10.882331
Se2 3.998048 0.015223 10.518075
Se2 1.255804 2.255759 10.518405
Se2 4.567387 3.510117 10.518214
HUBBARD (ortho-atomic)
U Cr-3d 3.0
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