[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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