Hi I do not know if the problem you are facing is due to W pseudo. But we also had troubles with W. The pseudo worked perfectly well for bulk but failed totally for slabs (1st time I met this kind of issue). Finally we changed pseudo (in our case we tried NC pseudodojo) and it worked..
Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: [email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________ De : users [[email protected]] de la part de Coralie Khabbaz [[email protected]] Envoyé : mercredi 17 juin 2020 23:31 À : [email protected] Objet : [QE-users] SCF calculations on WN supercell not converging 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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