[QE-users] relax : convergence NOT achieved after 80 iterations: stopping
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Wed Jul 20 11:57:55 CEST 2022
One thing to do is to open your structure with any program capable to
process the QE input, e.g. XCrysDen. Attached, you can find a screenshot.
I'm not sure that this is the structure you expect to simulate and, mostly,
that this is a structure that would easily reach convergence to the ground
state.
Giovanni
Il giorno mer 20 lug 2022 alle ore 08:51 Liang Yihao <
u3586685 at connect.hku.hk> ha scritto:
> 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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