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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hello All,<br>
<br>
I am calculating the optimization of MoS2 with the non collinear calculation with spin orbit interaction using the full relativistic ultra soft pseudo potential. The non magnetic calculation with spin orbit interaction is ok.<br>
<br>
Here the SCF iteration does not converge.<br>
<br>
Please advice me<br>
<br>
The input file is written on below.<br>
<br>
&control<br>
calculation = 'relax',<br>
restart_mode='from_scratch',<br>
title = 'Bulk_MoS2_SP2_SOI_exp_unit_cell',<br>
prefix='Bulk_MoS2_SP2_SOI_exp',<br>
verbosity = 'high',<br>
pseudo_dir = './',<br>
outdir='./',<br>
etot_conv_thr = 1.0E-4,<br>
forc_conv_thr = 1.0D-3,<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
/<br>
&system<br>
ibrav=4,<br>
celldm(1) = 5.97153412390939732180,<br>
celldm(3) = 3.89050632911392405063,<br>
nat=6, ntyp=2,<br>
nspin=1,<br>
starting_magnetization(1) = -1.0,<br>
starting_magnetization(2) = 1.0,<br>
ecutwfc=30.0, ecutrho=500.0,<br>
occupations='smearing', smearing='fermi-dirac', degauss=0.001,<br>
input_dft = 'PBE',<br>
noncolin = .true.,<br>
lspinorb = .true.,<br>
/<br>
&electrons<br>
electron_maxstep = 2000,<br>
<span style="color: rgb(255, 0, 0);">conv_thr = 1.0d-8,</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> mixing_mode = 'plain',</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> mixing_beta = 0.05,</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> mixing_ndim = 10,</span><br>
diagonalization = 'cg',<br>
/<br>
<div>&IONS<br>
ion_dynamics = 'bfgs',<br>
upscale = 100D0,<br>
trust_radius_max = 0.8D0,<br>
trust_radius_min = 1.D-3,<br>
trust_radius_ini = 0.5D0,<br>
/<br>
ATOMIC_SPECIES<br>
S 32.065 S.rel-pbe-n-rrkjus_psl.0.1.UPF<br>
Mo 95.960 Mo.rel-pbe-spn-rrkjus_psl.0.2.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
S 0.3333333 0.6666667 0.6323308<br>
S -0.3333333 -0.6666667 0.1323308<br>
S 0.6666667 0.3333333 -0.6323308<br>
S -0.6666667 -0.3333333 -0.1323308<br>
Mo 0.3333333 0.6666667 0.2500000<br>
Mo -0.3333333 -0.6666667 0.7500000<br>
K_POINTS automatic<br>
8 8 4 0 0 0<br>
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<p class="MsoNormal" style="margin: 0cm 0cm 0pt;"><i><span style="font-family: 'Times New Roman','serif'; color: black; font-size: 12pt;">-------
</span></i><span style="font-family: 'Times New Roman','serif'; color: black; font-size: 12pt;"></span></p>
<p class="MsoNormal" style="margin: 0cm 0cm 0pt;"><i><span style="font-family: 'Times New Roman','serif'; color: black; font-size: 12pt;">Dr. Tsogbadrakh Namsrai </span></i></p>
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