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<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear all,<br>
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. Can you suggest a way(s) to converge the SOC
calculation since I'm stuck in this for several days?<br>
Here is the input file:<br>
&CONTROL<br>
calculation = "scf"<br>
etot_conv_thr = 7.34986e-07<br>
forc_conv_thr = 3.88938e-04<br>
max_seconds = 6.32070e+16<br>
nstep = 201<br>
outdir = "./output"<br>
prefix = "pwscf"<br>
pseudo_dir = "./pp"<br>
verbosity = "high"<br>
/<br>
<br>
&SYSTEM<br>
a = 6.60800e+00<br>
angle1(4) = 0.00000e+00<br>
angle2(4) = 0.00000e+00<br>
c = 22<br>
degauss = 0.01<br>
ecutrho = 5.00000e+02<br>
ecutwfc = 5.00000e+01<br>
lspinorb = .TRUE.<br>
nat = 22<br>
noncolin = .TRUE.<br>
ntyp = 5<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
starting_magnetization(1) = 0.00000e+00<br>
starting_magnetization(2) = 0.00000e+00<br>
starting_magnetization(3) = 0.00000e+00<br>
starting_magnetization(4) = 5.00000e-01<br>
starting_magnetization(5) = 0.00000e+00<br>
vdw_corr = "DFT-D3"<br>
lforcet = .true.<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.00000e-05<br>
electron_maxstep = 1001<br>
mixing_beta = 1.00000e-01<br>
startingpot = "file"<br>
startingwfc = "atomic+random"<br>
diago_david_ndim = 4<br>
/<br>
<br>
K_POINTS {automatic}<br>
8 8 1 0 0 0<br>
<br>
ATOMIC_SPECIES<br>
W 183.84000 W.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Se 78.96000 Se.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
Sn 118.71000 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Cr 51.99610 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Se2 78.96000 Se.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Se 3.320968 1.899730 20.509972<br>
Se 0.021188 1.901368 20.505840<br>
Se -1.635643 4.757116 20.506009<br>
Se 1.665784 4.763660 20.505894<br>
W 1.673923 0.943296 18.822292<br>
W 4.972965 0.951723 18.822572<br>
W 3.316615 3.804372 18.822599<br>
W 0.016816 3.807336 18.818434<br>
Se 0.026122 1.895953 17.139140<br>
Se -1.642632 4.755105 17.139611<br>
Se 1.667899 4.770983 17.140416<br>
Se 3.320796 1.899926 17.133164<br>
Se2 2.591941 0.029162 13.726700<br>
Se2 5.259905 2.284614 13.726937<br>
Se2 1.971730 3.466742 13.725464<br>
Sn 6.578658 0.019180 13.606903<br>
Cr -0.030144 3.834594 12.127656<br>
Cr 3.273876 1.927112 12.115156<br>
Sn 6.577819 0.019329 10.882331<br>
Se2 3.998048 0.015223 10.518075<br>
Se2 1.255804 2.255759 10.518405<br>
Se2 4.567387 3.510117 10.518214<br>
<br>
HUBBARD (ortho-atomic)<br>
U Cr-3d 3.0<br>
<br>
<br>
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