[QE-users] relax : convergence NOT achieved after 80 iterations: stopping
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Jul 21 14:11:49 CEST 2022
As pointed out by Giovanni the main problem is that the MoS2 structure
seems to be wrong, the MoS2 monolayer slab has been correctly cut out
from the crystal structure but it is not perpendicular to the crystal
c axis. Wrong structures generally don't converge and even if they
converge, they are almost always useless, unless someone can actually
synthesize the new structure.
HTH
Giuseppe
Quoting Hsin-Yu Ko <hsin-yu.ko at cornell.edu>:
> It seems that van der Waals (vdW) interactions might be necessary
> for describing the relaxed structure of this low-dimensional system
> (as also implicitly suggested by "prefix='vdw'" in the input file).
> However, the input file suggests that PBEsol is used without a
> particular vdW correction (see
> vdw_corr<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm621>).
> Perhaps, it is the lack of this relevant non-covalent interaction
> that leads to difficulty in the convergence.
>
> Best,
> Hsin-Yu
> --
> Hsin-Yu Ko
> Postdoctoral Research Fellow
> Department of Chemistry and Chemical Biology
> Cornell University
>
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Sent: Wednesday, July 20, 2022 5:57 AM
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] relax : convergence NOT achieved after 80
> iterations: stopping
>
> 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<mailto: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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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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