I was doing a relax calculation for double-layer supercell of Si and MoS2.
Given below is my input script. The output file says convergence NOT achieved
after 80 iterations. Since the system is double-layer and mixing_beta =
4.0000000000d-01. Still the output file says not converged. What could be the
problem ?
&CONTROL
calculation = 'relax'
etot_conv_thr = 1.1200000000d-03
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'vdw'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 2.8000000000d+02
ecutwfc = 3.5000000000d+01
ibrav = 0
nat = 112
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 2.2400000000d-08
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
&IONS
/
ATOMIC_SPECIES
Mo 95.96 Mo_ONCV_PBEsol-1.0.upf
S 32.065 s_pbesol_v1.4.uspp.F.UPF
Si 28.0855 Si.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Si 0.0000000000 0.0000000000 0.3979700000
Si 0.1250000000 0.1250000000 0.2229200000
Si 0.1250000000 0.0000000000 0.3104500000
Si 0.0000000000 0.1250000000 0.1354000000
Si 0.2500000000 0.0000000000 0.3979700000
Si 0.3750000000 0.1250000000 0.2229200000
Si 0.3750000000 0.0000000000 0.3104500000
Si 0.2500000000 0.1250000000 0.1354000000
Si 0.5000000000 0.0000000000 0.3979700000
Si 0.6250000000 0.1250000000 0.2229200000
Si 0.6250000000 0.0000000000 0.3104500000
Si 0.5000000000 0.1250000000 0.1354000000
Si 0.7500000000 0.0000000000 0.3979700000
Si 0.8750000000 0.1250000000 0.2229200000
Si 0.8750000000 0.0000000000 0.3104500000
Si 0.7500000000 0.1250000000 0.1354000000
Si 0.0000000000 0.2500000000 0.3979700000
Si 0.1250000000 0.3750000000 0.2229200000
Si 0.1250000000 0.2500000000 0.3104500000
Si 0.0000000000 0.3750000000 0.1354000000
Si 0.2500000000 0.2500000000 0.3979700000
Si 0.3750000000 0.3750000000 0.2229200000
Si 0.3750000000 0.2500000000 0.3104500000
Si 0.2500000000 0.3750000000 0.1354000000
Si 0.5000000000 0.2500000000 0.3979700000
Si 0.6250000000 0.3750000000 0.2229200000
Si 0.6250000000 0.2500000000 0.3104500000
Si 0.5000000000 0.3750000000 0.1354000000
Si 0.7500000000 0.2500000000 0.3979700000
Si 0.8750000000 0.3750000000 0.2229200000
Si 0.8750000000 0.2500000000 0.3104500000
Si 0.7500000000 0.3750000000 0.1354000000
Si 0.0000000000 0.5000000000 0.3979700000
Si 0.1250000000 0.6250000000 0.2229200000
Si 0.1250000000 0.5000000000 0.3104500000
Si 0.0000000000 0.6250000000 0.1354000000
Si 0.2500000000 0.5000000000 0.3979700000
Si 0.3750000000 0.6250000000 0.2229200000
Si 0.3750000000 0.5000000000 0.3104500000
Si 0.2500000000 0.6250000000 0.1354000000
Si 0.5000000000 0.5000000000 0.3979700000
Si 0.6250000000 0.6250000000 0.2229200000
Si 0.6250000000 0.5000000000 0.3104500000
Si 0.5000000000 0.6250000000 0.1354000000
Si 0.7500000000 0.5000000000 0.3979700000
Si 0.8750000000 0.6250000000 0.2229200000
Si 0.8750000000 0.5000000000 0.3104500000
Si 0.7500000000 0.6250000000 0.1354000000
Si 0.0000000000 0.7500000000 0.3979700000
Si 0.1250000000 0.8750000000 0.2229200000
Si 0.1250000000 0.7500000000 0.3104500000
Si 0.0000000000 0.8750000000 0.1354000000
Si 0.2500000000 0.7500000000 0.3979700000
Si 0.3750000000 0.8750000000 0.2229200000
Si 0.3750000000 0.7500000000 0.3104500000
Si 0.2500000000 0.8750000000 0.1354000000
Si 0.5000000000 0.7500000000 0.3979700000
Si 0.6250000000 0.8750000000 0.2229200000
Si 0.6250000000 0.7500000000 0.3104500000
Si 0.5000000000 0.8750000000 0.1354000000
Si 0.7500000000 0.7500000000 0.3979700000
Si 0.8750000000 0.8750000000 0.2229200000
Si 0.8750000000 0.7500000000 0.3104500000
Si 0.7500000000 0.8750000000 0.1354000000
Mo 0.7500000000 0.0000000000 0.6494300000
Mo 0.2500000000 0.5000000000 0.6494300000
Mo 0.3750000000 0.1250000000 0.7080600000
Mo 0.8750000000 0.6250000000 0.7080600000
S 0.5645000000 0.1855000000 0.6494300000
S 0.0645000000 0.6855000000 0.6494300000
S 0.1895000000 0.3105000000 0.7080600000
S 0.6895000000 0.8105000000 0.7080600000
S 0.0605000000 0.4395000000 0.7080600000
S 0.5605000000 0.9395000000 0.7080600000
S 0.4355000000 0.3145000000 0.6494300000
S 0.9355000000 0.8145000000 0.6494300000
Mo 0.1250000000 0.3750000000 0.8253200000
Mo 0.6250000000 0.8750000000 0.8253200000
Mo 0.2500000000 0.0000000000 0.8839400000
Mo 0.7500000000 0.5000000000 0.8839400000
S 0.4395000000 0.0605000000 0.8253200000
S 0.9395000000 0.5605000000 0.8253200000
S 0.0645000000 0.1855000000 0.8839400000
S 0.5645000000 0.6855000000 0.8839400000
S 0.9355000000 0.3145000000 0.8839400000
S 0.4355000000 0.8145000000 0.8839400000
S 0.3105000000 0.1895000000 0.8253200000
S 0.8105000000 0.6895000000 0.8253200000
Mo 0.0000000000 0.2500000000 0.6494300000
Mo 0.5000000000 0.7500000000 0.6494300000
Mo 0.6250000000 0.3750000000 0.7080600000
Mo 0.1250000000 0.8750000000 0.7080600000
S 0.8145000000 0.4355000000 0.6494300000
S 0.3145000000 0.9355000000 0.6494300000
S 0.9395000000 0.0605000000 0.7080600000
S 0.4395000000 0.5605000000 0.7080600000
S 0.8105000000 0.1895000000 0.7080600000
S 0.3105000000 0.6895000000 0.7080600000
S 0.1855000000 0.0645000000 0.6494300000
S 0.6855000000 0.5645000000 0.6494300000
Mo 0.8750000000 0.1250000000 0.8253200000
Mo 0.3750000000 0.6250000000 0.8253200000
Mo 0.5000000000 0.2500000000 0.8839400000
Mo 0.0000000000 0.7500000000 0.8839400000
S 0.6895000000 0.3105000000 0.8253200000
S 0.1895000000 0.8105000000 0.8253200000
S 0.3145000000 0.4355000000 0.8839400000
S 0.8145000000 0.9355000000 0.8839400000
S 0.6855000000 0.0645000000 0.8839400000
S 0.1855000000 0.5645000000 0.8839400000
S 0.5605000000 0.4395000000 0.8253200000
S 0.0605000000 0.9395000000 0.8253200000
K_POINTS {gamma}
CELL_PARAMETERS angstrom
14.5890000000 0.0000000000 0.0000000000
0.0000000000 14.5890000000 0.0000000000
0.0000000000 0.0000000000 15.5098000000
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