[QE-users] SCF calculations on WN supercell not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Fri Jun 19 14:35:43 CEST 2020
Hello,
Thank you so much for your response. Do you think it will converge if I use
the PAW pseudopotential instead of the ultrasoft?
On Fri, 19 Jun 2020 at 04:15, Andrea Urru <aurru at sissa.it> wrote:
> 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
>
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