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 <[email protected]> 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 > >> <[email protected]> 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 [email protected] > >> 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 [email protected] > > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
