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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 ?
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<div>&CONTROL</div>
<div> calculation = 'relax'</div>
<div> etot_conv_thr = 1.1200000000d-03</div>
<div> forc_conv_thr = 1.0000000000d-04</div>
<div> outdir = './out/'</div>
<div> prefix = 'vdw'</div>
<div> pseudo_dir = './pseudo/'</div>
<div> tprnfor = .true.</div>
<div> tstress = .true.</div>
<div> verbosity = 'high'</div>
<div>/</div>
<div>&SYSTEM</div>
<div> degauss = 1.4699723600d-02</div>
<div> ecutrho = 2.8000000000d+02</div>
<div> ecutwfc = 3.5000000000d+01</div>
<div> ibrav = 0</div>
<div> nat = 112</div>
<div> nosym = .false.</div>
<div> ntyp = 3</div>
<div> occupations = 'smearing'</div>
<div> smearing = 'cold'</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> conv_thr = 2.2400000000d-08</div>
<div> electron_maxstep = 80</div>
<div> mixing_beta = 4.0000000000d-01</div>
<div>/</div>
<div>&IONS</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>Mo 95.96 Mo_ONCV_PBEsol-1.0.upf</div>
<div>S 32.065 s_pbesol_v1.4.uspp.F.UPF</div>
<div>Si 28.0855 Si.pbesol-n-rrkjus_psl.1.0.0.UPF</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>Si 0.0000000000 0.0000000000 0.3979700000</div>
<div>Si 0.1250000000 0.1250000000 0.2229200000</div>
<div>Si 0.1250000000 0.0000000000 0.3104500000</div>
<div>Si 0.0000000000 0.1250000000 0.1354000000</div>
<div>Si 0.2500000000 0.0000000000 0.3979700000</div>
<div>Si 0.3750000000 0.1250000000 0.2229200000</div>
<div>Si 0.3750000000 0.0000000000 0.3104500000</div>
<div>Si 0.2500000000 0.1250000000 0.1354000000</div>
<div>Si 0.5000000000 0.0000000000 0.3979700000</div>
<div>Si 0.6250000000 0.1250000000 0.2229200000</div>
<div>Si 0.6250000000 0.0000000000 0.3104500000</div>
<div>Si 0.5000000000 0.1250000000 0.1354000000</div>
<div>Si 0.7500000000 0.0000000000 0.3979700000</div>
<div>Si 0.8750000000 0.1250000000 0.2229200000</div>
<div>Si 0.8750000000 0.0000000000 0.3104500000</div>
<div>Si 0.7500000000 0.1250000000 0.1354000000</div>
<div>Si 0.0000000000 0.2500000000 0.3979700000</div>
<div>Si 0.1250000000 0.3750000000 0.2229200000</div>
<div>Si 0.1250000000 0.2500000000 0.3104500000</div>
<div>Si 0.0000000000 0.3750000000 0.1354000000</div>
<div>Si 0.2500000000 0.2500000000 0.3979700000</div>
<div>Si 0.3750000000 0.3750000000 0.2229200000</div>
<div>Si 0.3750000000 0.2500000000 0.3104500000</div>
<div>Si 0.2500000000 0.3750000000 0.1354000000</div>
<div>Si 0.5000000000 0.2500000000 0.3979700000</div>
<div>Si 0.6250000000 0.3750000000 0.2229200000</div>
<div>Si 0.6250000000 0.2500000000 0.3104500000</div>
<div>Si 0.5000000000 0.3750000000 0.1354000000</div>
<div>Si 0.7500000000 0.2500000000 0.3979700000</div>
<div>Si 0.8750000000 0.3750000000 0.2229200000</div>
<div>Si 0.8750000000 0.2500000000 0.3104500000</div>
<div>Si 0.7500000000 0.3750000000 0.1354000000</div>
<div>Si 0.0000000000 0.5000000000 0.3979700000</div>
<div>Si 0.1250000000 0.6250000000 0.2229200000</div>
<div>Si 0.1250000000 0.5000000000 0.3104500000</div>
<div>Si 0.0000000000 0.6250000000 0.1354000000</div>
<div>Si 0.2500000000 0.5000000000 0.3979700000</div>
<div>Si 0.3750000000 0.6250000000 0.2229200000</div>
<div>Si 0.3750000000 0.5000000000 0.3104500000</div>
<div>Si 0.2500000000 0.6250000000 0.1354000000</div>
<div>Si 0.5000000000 0.5000000000 0.3979700000</div>
<div>Si 0.6250000000 0.6250000000 0.2229200000</div>
<div>Si 0.6250000000 0.5000000000 0.3104500000</div>
<div>Si 0.5000000000 0.6250000000 0.1354000000</div>
<div>Si 0.7500000000 0.5000000000 0.3979700000</div>
<div>Si 0.8750000000 0.6250000000 0.2229200000</div>
<div>Si 0.8750000000 0.5000000000 0.3104500000</div>
<div>Si 0.7500000000 0.6250000000 0.1354000000</div>
<div>Si 0.0000000000 0.7500000000 0.3979700000</div>
<div>Si 0.1250000000 0.8750000000 0.2229200000</div>
<div>Si 0.1250000000 0.7500000000 0.3104500000</div>
<div>Si 0.0000000000 0.8750000000 0.1354000000</div>
<div>Si 0.2500000000 0.7500000000 0.3979700000</div>
<div>Si 0.3750000000 0.8750000000 0.2229200000</div>
<div>Si 0.3750000000 0.7500000000 0.3104500000</div>
<div>Si 0.2500000000 0.8750000000 0.1354000000</div>
<div>Si 0.5000000000 0.7500000000 0.3979700000</div>
<div>Si 0.6250000000 0.8750000000 0.2229200000</div>
<div>Si 0.6250000000 0.7500000000 0.3104500000</div>
<div>Si 0.5000000000 0.8750000000 0.1354000000</div>
<div>Si 0.7500000000 0.7500000000 0.3979700000</div>
<div>Si 0.8750000000 0.8750000000 0.2229200000</div>
<div>Si 0.8750000000 0.7500000000 0.3104500000</div>
<div>Si 0.7500000000 0.8750000000 0.1354000000</div>
<div>Mo 0.7500000000 0.0000000000 0.6494300000</div>
<div>Mo 0.2500000000 0.5000000000 0.6494300000</div>
<div>Mo 0.3750000000 0.1250000000 0.7080600000</div>
<div>Mo 0.8750000000 0.6250000000 0.7080600000</div>
<div>S 0.5645000000 0.1855000000 0.6494300000</div>
<div>S 0.0645000000 0.6855000000 0.6494300000</div>
<div>S 0.1895000000 0.3105000000 0.7080600000</div>
<div>S 0.6895000000 0.8105000000 0.7080600000</div>
<div>S 0.0605000000 0.4395000000 0.7080600000</div>
<div>S 0.5605000000 0.9395000000 0.7080600000</div>
<div>S 0.4355000000 0.3145000000 0.6494300000</div>
<div>S 0.9355000000 0.8145000000 0.6494300000</div>
<div>Mo 0.1250000000 0.3750000000 0.8253200000</div>
<div>Mo 0.6250000000 0.8750000000 0.8253200000</div>
<div>Mo 0.2500000000 0.0000000000 0.8839400000</div>
<div>Mo 0.7500000000 0.5000000000 0.8839400000</div>
<div>S 0.4395000000 0.0605000000 0.8253200000</div>
<div>S 0.9395000000 0.5605000000 0.8253200000</div>
<div>S 0.0645000000 0.1855000000 0.8839400000</div>
<div>S 0.5645000000 0.6855000000 0.8839400000</div>
<div>S 0.9355000000 0.3145000000 0.8839400000</div>
<div>S 0.4355000000 0.8145000000 0.8839400000</div>
<div>S 0.3105000000 0.1895000000 0.8253200000</div>
<div>S 0.8105000000 0.6895000000 0.8253200000</div>
<div>Mo 0.0000000000 0.2500000000 0.6494300000</div>
<div>Mo 0.5000000000 0.7500000000 0.6494300000</div>
<div>Mo 0.6250000000 0.3750000000 0.7080600000</div>
<div>Mo 0.1250000000 0.8750000000 0.7080600000</div>
<div>S 0.8145000000 0.4355000000 0.6494300000</div>
<div>S 0.3145000000 0.9355000000 0.6494300000</div>
<div>S 0.9395000000 0.0605000000 0.7080600000</div>
<div>S 0.4395000000 0.5605000000 0.7080600000</div>
<div>S 0.8105000000 0.1895000000 0.7080600000</div>
<div>S 0.3105000000 0.6895000000 0.7080600000</div>
<div>S 0.1855000000 0.0645000000 0.6494300000</div>
<div>S 0.6855000000 0.5645000000 0.6494300000</div>
<div>Mo 0.8750000000 0.1250000000 0.8253200000</div>
<div>Mo 0.3750000000 0.6250000000 0.8253200000</div>
<div>Mo 0.5000000000 0.2500000000 0.8839400000</div>
<div>Mo 0.0000000000 0.7500000000 0.8839400000</div>
<div>S 0.6895000000 0.3105000000 0.8253200000</div>
<div>S 0.1895000000 0.8105000000 0.8253200000</div>
<div>S 0.3145000000 0.4355000000 0.8839400000</div>
<div>S 0.8145000000 0.9355000000 0.8839400000</div>
<div>S 0.6855000000 0.0645000000 0.8839400000</div>
<div>S 0.1855000000 0.5645000000 0.8839400000</div>
<div>S 0.5605000000 0.4395000000 0.8253200000</div>
<div>S 0.0605000000 0.9395000000 0.8253200000</div>
<div>K_POINTS {gamma}</div>
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<div>CELL_PARAMETERS angstrom</div>
<div> 14.5890000000 0.0000000000 0.0000000000</div>
<div> 0.0000000000 14.5890000000 0.0000000000</div>
0.0000000000 0.0000000000 15.5098000000
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