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 <[email protected]>:
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 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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E-mail: <[email protected]>
_______________________________________________
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
