[QE-users] SCF calculations on WN supercell not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Fri Jun 19 14:54:33 CEST 2020
Hello,
Thank you so much for your answer. Do you think it's going to converge if I
use the PAW pseudopotential from the quantum espresso library, instead of
the ultrasoft one?
On Fri, 19 Jun 2020 at 05:26, Mattia Angeli <mangeli at sissa.it> wrote:
> Il 2020-06-19 10:15 Andrea Urru ha scritto:
> > Dear Coralie,
> >
> > the issue you are facing is most likely due to the W pseudopotential,
> > which gives convergence issues if used in slab systems
> > with vacuum space, as reported here:
> > https://dalcorso.github.io/pslibrary/PP_list.html
> >
> > The behavior you describe might be due to a ghost state, but I am not
> > deeply expert in pseudopotentials and I cannot swear.
> > I would suggest you to try a different pseudopotential. If you wish to
> > use Ultrasoft pseudopotentials you may try the one from
> > Pslibrary 0.3.1.
> >
> > Best regards,
> >
> > Andrea Urru
> >
> > Ph. D. Student in Condensed Matter
> > SISSA - Trieste (Italy)
> >
> >> Il giorno 17 giu 2020, alle ore 23:31, Coralie Khabbaz
> >> <khabbaz.coralie at gmail.com> ha scritto:
> >>
> >> Hello,
> >>
> >> I am doing an scf calculation on a tungsten nitride (WN) slab
> >> (catalyst), with a methane molecule 5 Angstrom away from the
> >> surface. The energy values are not converging, even after 533
> >> iterations. The energy values are very negative, and then they
> >> increase to a positive value then decrease a lot again. Before
> >> building the supercell, I had a WN unit cell with 433 K-points.
> >> Then, I built the super cell by using a scaling of 333 and miller
> >> indices of 100. I tried using K points of 111 and 222 for my super
> >> cell, but the calculations didn't converge for both.
> >>
> >> This is the input file I am using:
> >>
> >> &CONTROL
> >> calculation = "scf"
> >> max_seconds = 1.72800e+05
> >> pseudo_dir =
> >> "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
> >> restart_mode = "from_scratch"
> >> /
> >>
> >> &SYSTEM
> >> a = 1.24907e+01
> >> angle1(1) = 0.00000e+00
> >> angle1(2) = 0.00000e+00
> >> angle2(1) = 0.00000e+00
> >> angle2(2) = 0.00000e+00
> >> b = 1.34803e+01
> >> c = 2.52767e+01
> >> cosab = 6.12323e-17
> >> cosac = 6.12323e-17
> >> cosbc = -1.85547e-01
> >> degauss = 1.00000e-02
> >> ecutrho = 4.50000e+02
> >> ecutwfc = 5.00000e+01
> >> ibrav = 14
> >> nat = 113
> >> nspin = 2
> >> ntyp = 4
> >> occupations = "smearing"
> >> smearing = "gaussian"
> >> starting_magnetization(1) = 2.00000e-01
> >> starting_magnetization(2) = 6.00000e-01
> >> starting_magnetization(3) = 0.00000e+00
> >> starting_magnetization(4) = 0.00000e+00
> >> /
> >>
> >> &ELECTRONS
> >> conv_thr = 1.00000e-06
> >> diagonalization = "david"
> >> electron_maxstep = 528
> >> mixing_beta = 4.00000e-01
> >> startingpot = "atomic"
> >> startingwfc = "atomic+random"
> >> /
> >>
> >> K_POINTS {automatic}
> >> 4 4 2 0 0 0
> >>
> >> ATOMIC_SPECIES
> >> N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF
> >> W 183.84000 W.pbe-spn-rrkjus_psl.1.0.0.UPF
> >> C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF
> >> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF
> >>
> >> ATOMIC_POSITIONS {angstrom}
> >> N 2.481849 0.418242 14.837784
> >> N 6.645429 0.418242 14.837784
> >> N 10.809008 0.418242 14.837784
> >> N 2.481849 4.911686 14.837784
> >> N 6.645429 4.911686 14.837784
> >> N 10.809008 4.911686 14.837784
> >> N 2.481849 9.405131 14.837784
> >> N 6.645429 9.405131 14.837784
> >> N 10.809008 9.405131 14.837784
> >> W 2.481849 2.628097 14.748648
> >> W 6.645429 2.628097 14.748648
> >> W 10.809008 2.628097 14.748648
> >> W 2.481849 7.121541 14.748648
> >> W 6.645429 7.121541 14.748648
> >> W 10.809008 7.121541 14.748648
> >> W 2.481849 -1.865347 14.748648
> >> W 6.645429 -1.865347 14.748648
> >> W 10.809008 -1.865347 14.748648
> >> N 0.400059 3.110895 14.468179
> >> N 4.563639 3.110895 14.468179
> >> N 8.727218 3.110895 14.468179
> >> N 0.400059 7.604339 14.468179
> >> N 4.563639 7.604339 14.468179
> >> N 8.727218 7.604339 14.468179
> >> N 0.400059 -1.382549 14.468179
> >> N 4.563639 -1.382549 14.468179
> >> N 8.727218 -1.382549 14.468179
> >> W 0.400059 0.783425 14.415413
> >> W 4.563639 0.783425 14.415413
> >> W 8.727218 0.783425 14.415413
> >> W 0.400059 5.276869 14.415413
> >> W 4.563639 5.276869 14.415413
> >> W 8.727218 5.276869 14.415413
> >> W 0.400059 9.770314 14.415413
> >> W 4.563639 9.770314 14.415413
> >> W 8.727218 9.770314 14.415413
> >> N 2.481849 3.081849 12.630078 0 0 0
> >> N 6.645429 3.081849 12.630078 0 0 0
> >> N 10.809008 3.081849 12.630078 0 0 0
> >> N 2.481849 7.575293 12.630078 0 0 0
> >> N 6.645429 7.575293 12.630078 0 0 0
> >> N 10.809008 7.575293 12.630078 0 0 0
> >> N 2.481849 -1.411595 12.630078 0 0 0
> >> N 6.645429 -1.411595 12.630078 0 0 0
> >> N 10.809008 -1.411595 12.630078 0 0 0
> >> W 2.481849 0.798260 12.540942 0 0 0
> >> W 6.645429 0.798260 12.540942 0 0 0
> >> W 10.809008 0.798260 12.540942 0 0 0
> >> W 2.481849 5.291704 12.540942 0 0 0
> >> W 6.645429 5.291704 12.540942 0 0 0
> >> W 10.809008 5.291704 12.540942 0 0 0
> >> W 2.481849 9.785148 12.540942 0 0 0
> >> W 6.645429 9.785148 12.540942 0 0 0
> >> W 10.809008 9.785148 12.540942 0 0 0
> >> N 0.400059 1.281057 12.260473 0 0 0
> >> N 4.563639 1.281057 12.260473 0 0 0
> >> N 8.727218 1.281057 12.260473 0 0 0
> >> N 0.400059 5.774502 12.260473 0 0 0
> >> N 4.563639 5.774502 12.260473 0 0 0
> >> N 8.727218 5.774502 12.260473 0 0 0
> >> N 0.400059 10.267946 12.260473 0 0 0
> >> N 4.563639 10.267946 12.260473 0 0 0
> >> N 8.727218 10.267946 12.260473 0 0 0
> >> W 0.400059 3.447032 12.207706 0 0 0
> >> W 4.563639 3.447032 12.207706 0 0 0
> >> W 8.727218 3.447032 12.207706 0 0 0
> >> W 0.400059 7.940476 12.207706 0 0 0
> >> W 4.563639 7.940476 12.207706 0 0 0
> >> W 8.727218 7.940476 12.207706 0 0 0
> >> W 0.400059 -1.046412 12.207706 0 0 0
> >> W 4.563639 -1.046412 12.207706 0 0 0
> >> W 8.727218 -1.046412 12.207706 0 0 0
> >> N 2.481849 1.252012 10.422372 0 0 0
> >> N 6.645429 1.252012 10.422372 0 0 0
> >> N 10.809008 1.252012 10.422372 0 0 0
> >> N 2.481849 5.745456 10.422372 0 0 0
> >> N 6.645429 5.745456 10.422372 0 0 0
> >> N 10.809008 5.745456 10.422372 0 0 0
> >> N 2.481849 10.238900 10.422372 0 0 0
> >> N 6.645429 10.238900 10.422372 0 0 0
> >> N 10.809008 10.238900 10.422372 0 0 0
> >> W 2.481849 3.461867 10.333236 0 0 0
> >> W 6.645429 3.461867 10.333236 0 0 0
> >> W 10.809008 3.461867 10.333236 0 0 0
> >> W 2.481849 7.955311 10.333236 0 0 0
> >> W 6.645429 7.955311 10.333236 0 0 0
> >> W 10.809008 7.955311 10.333236 0 0 0
> >> W 2.481849 -1.031577 10.333236 0 0 0
> >> W 6.645429 -1.031577 10.333236 0 0 0
> >> W 10.809008 -1.031577 10.333236 0 0 0
> >> N 0.400059 3.944664 10.052766 0 0 0
> >> N 4.563639 3.944664 10.052766 0 0 0
> >> N 8.727218 3.944664 10.052766 0 0 0
> >> N 0.400059 8.438108 10.052766 0 0 0
> >> N 4.563639 8.438108 10.052766 0 0 0
> >> N 8.727218 8.438108 10.052766 0 0 0
> >> N 0.400059 -0.548780 10.052766 0 0 0
> >> N 4.563639 -0.548780 10.052766 0 0 0
> >> N 8.727218 -0.548780 10.052766 0 0 0
> >> W 0.400059 1.617195 10.000000 0 0 0
> >> W 4.563639 1.617195 10.000000 0 0 0
> >> W 8.727218 1.617195 10.000000 0 0 0
> >> W 0.400059 6.110639 10.000000 0 0 0
> >> W 4.563639 6.110639 10.000000 0 0 0
> >> W 8.727218 6.110639 10.000000 0 0 0
> >> W 0.400059 10.604083 10.000000 0 0 0
> >> W 4.563639 10.604083 10.000000 0 0 0
> >> W 8.727218 10.604083 10.000000 0 0 0
> >> C 10.809008 2.628097 19.750000
> >> H 10.177000 1.997000 20.383000
> >> H 11.443000 1.997000 19.117000
> >> H 10.177000 3.263000 19.117000
> >> H 11.443000 3.263000 20.383000
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX
> >> (www.max-centre.eu/quantum-espresso [1])
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > Links:
> > ------
> > [1] http://www.max-centre.eu/quantum-espresso
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX
> > (www.max-centre.eu/quantum-espresso)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> Dear All,
>
> As Andrea mentioned before, the PBE-ultrasoft pseudos for W found in
> PSlibrary 1.0.0 are not working for 2D geometries.
> However, I had similar convergence issues also using W pseudos taken
> from older versions of PSlibrary (both scalar and fully relativistic),
> especially if lattice relaxation was included in the calculation.
>
> I solved the problem by using the pseudopotentials found here:
> https://www.materialscloud.org/discover/sssp/table/efficiency
>
> best,
>
>
>
>
> Mattia Angeli
>
> Ph. D. Student in Condensed Matter
> SISSA - Trieste (Italy)
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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