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 <[email protected]> on behalf of Giovanni Cantele <[email protected]> Sent: Wednesday, July 20, 2022 5:57 AM To: Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]<mailto:[email protected]>> 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 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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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
