Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 42 11 2020 1222 182 Max 59 43 13 2025 1240 188 Sum 2093 1513 429 72743 44299 6667 bravais-lattice index = 14 lattice parameter (alat) = 9.9589 a.u. unit-cell volume = 987.7075 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.958856 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 72743 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 44299 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 312, 128) NL pseudopotentials 0.65 Mb ( 156, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2022) G-vector shells 0.00 Mb ( 429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 312, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.06 Mb ( 272, 2, 128) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 105.98998, renormalised to 106.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.3 secs total energy = -978.10172638 Ry Harris-Foulkes estimate = -978.44073586 Ry estimated scf accuracy < 0.46701507 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17.2 secs total energy = -978.20847297 Ry Harris-Foulkes estimate = -978.34576643 Ry estimated scf accuracy < 0.22162236 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.5 secs total energy = -978.26858268 Ry Harris-Foulkes estimate = -978.27179946 Ry estimated scf accuracy < 0.00624990 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-06, avg # of iterations = 8.5 total cpu time spent up to now is 28.2 secs total energy = -978.27037483 Ry Harris-Foulkes estimate = -978.27039000 Ry estimated scf accuracy < 0.00014134 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 6.1 total cpu time spent up to now is 33.8 secs total energy = -978.27040092 Ry Harris-Foulkes estimate = -978.27040226 Ry estimated scf accuracy < 0.00000476 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 3.5 total cpu time spent up to now is 38.2 secs total energy = -978.27040224 Ry Harris-Foulkes estimate = -978.27040224 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 4.5 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -36.1399 -36.1399 -36.0633 -36.0633 -36.0633 -36.0633 -35.8325 -35.8325 -35.8325 -35.8325 -35.8325 -35.8325 -13.9159 -13.9159 -13.9159 -13.9159 -13.8642 -13.8642 -13.5273 -13.5273 -13.5273 -13.5273 -13.2698 -13.2698 -11.9531 -11.9531 -11.9531 -11.9531 -11.9316 -11.9316 -11.7839 -11.7839 -11.4748 -11.4748 -11.4748 -11.4748 -11.3550 -11.3550 -11.3550 -11.3550 -11.2615 -11.2615 -10.8252 -10.8252 -10.8238 -10.8238 -10.8238 -10.8238 0.3807 0.3807 0.3807 0.3807 0.3937 0.3937 0.3937 0.3937 2.8787 2.8787 2.8787 2.8787 2.8985 2.8985 2.8985 2.8985 2.9156 2.9156 2.9499 2.9499 7.9643 7.9643 9.2111 9.2111 14.2087 14.2087 14.4710 14.4710 14.8203 14.8203 14.8203 14.8203 15.2765 15.2765 15.2765 15.2765 15.6251 15.6251 15.6251 15.6251 15.9532 15.9532 16.2951 16.2951 16.5217 16.5217 16.5217 16.5217 16.8284 16.8284 17.8780 17.8780 17.8780 17.8780 17.9062 17.9062 18.2784 18.2784 18.2784 18.2784 20.0476 20.0476 20.6401 20.6401 20.7030 20.7030 20.7030 20.7030 21.8001 21.8001 21.8001 21.8001 22.1828 22.1828 22.1828 22.1828 22.2340 22.2340 22.2574 22.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5542 PWs) bands (ev): -36.1280 -36.1280 -36.0688 -36.0688 -36.0464 -36.0464 -35.8574 -35.8574 -35.8330 -35.8330 -35.8330 -35.8330 -13.9132 -13.9132 -13.8926 -13.8926 -13.8181 -13.8181 -13.5368 -13.5368 -13.5099 -13.5099 -13.2941 -13.2941 -11.9499 -11.9499 -11.9420 -11.9420 -11.8910 -11.8910 -11.7517 -11.7517 -11.5211 -11.5211 -11.4574 -11.4574 -11.3494 -11.3494 -11.3450 -11.3450 -11.2740 -11.2740 -10.9714 -10.9714 -10.8268 -10.8268 -10.8248 -10.8248 0.3769 0.3769 0.3830 0.3830 0.3883 0.3883 0.3939 0.3939 2.8742 2.8742 2.8835 2.8835 2.8914 2.8914 2.8990 2.8990 2.9145 2.9145 2.9423 2.9423 8.1588 8.1588 9.1665 9.1665 14.1908 14.1908 14.2746 14.2746 14.8965 14.8965 14.9085 14.9085 15.0277 15.0277 15.3955 15.3955 15.5270 15.5270 16.1513 16.1513 16.2806 16.2806 16.2986 16.2986 16.4278 16.4278 16.4959 16.4959 16.9652 16.9652 17.8432 17.8432 17.9102 17.9102 17.9428 17.9428 18.3147 18.3147 18.3465 18.3465 20.4035 20.4035 20.5794 20.5794 20.6029 20.6029 20.7036 20.7036 21.3863 21.3863 21.4871 21.4871 21.8268 21.8268 21.8692 21.8692 21.8913 21.8913 22.0475 22.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8782 0.8782 0.4100 0.4100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5550 PWs) bands (ev): -36.1049 -36.1049 -36.0839 -36.0839 -35.9935 -35.9935 -35.9203 -35.9203 -35.8332 -35.8332 -35.8332 -35.8332 -13.9057 -13.9057 -13.8963 -13.8963 -13.6744 -13.6744 -13.5753 -13.5753 -13.4539 -13.4539 -13.3644 -13.3644 -11.9437 -11.9437 -11.9402 -11.9402 -11.7456 -11.7456 -11.6331 -11.6331 -11.6182 -11.6182 -11.4109 -11.4109 -11.3879 -11.3879 -11.3211 -11.3211 -11.2984 -11.2984 -11.2961 -11.2961 -10.8289 -10.8289 -10.8274 -10.8274 0.3714 0.3714 0.3750 0.3750 0.3907 0.3907 0.3937 0.3937 2.8671 2.8671 2.8735 2.8735 2.8949 2.8949 2.8993 2.8993 2.9177 2.9177 2.9282 2.9282 8.6083 8.6083 8.9938 8.9938 13.7320 13.7320 13.9319 13.9319 14.7568 14.7568 14.8503 14.8503 15.3292 15.3292 15.5010 15.5010 16.2513 16.2513 16.3050 16.3050 16.5560 16.5560 16.7487 16.7487 16.7740 16.7740 17.3061 17.3061 17.4686 17.4686 17.5632 17.5632 17.6246 17.6246 17.6608 17.6608 17.9369 17.9369 18.2530 18.2530 19.6458 19.6458 20.5246 20.5246 20.5395 20.5395 20.6891 20.6891 21.0414 21.0414 21.1052 21.1052 21.3144 21.3144 21.3623 21.3623 21.3894 21.3894 21.7953 21.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5527 PWs) bands (ev): -36.1162 -36.1162 -36.0613 -36.0613 -36.0421 -36.0421 -35.8599 -35.8599 -35.8551 -35.8551 -35.8330 -35.8330 -13.9034 -13.9034 -13.8389 -13.8389 -13.8079 -13.8079 -13.5334 -13.5334 -13.5077 -13.5077 -13.3167 -13.3167 -11.9524 -11.9524 -11.8945 -11.8945 -11.8771 -11.8771 -11.7266 -11.7266 -11.5264 -11.5264 -11.4754 -11.4754 -11.3499 -11.3499 -11.3387 -11.3387 -11.2800 -11.2800 -10.9808 -10.9808 -10.9655 -10.9655 -10.8262 -10.8262 0.3761 0.3761 0.3821 0.3821 0.3854 0.3854 0.3917 0.3917 2.8734 2.8734 2.8831 2.8831 2.8897 2.8897 2.8962 2.8962 2.9122 2.9122 2.9353 2.9353 8.3380 8.3380 9.1549 9.1549 14.0479 14.0479 14.1924 14.1924 14.7726 14.7726 14.9197 14.9197 15.3384 15.3384 15.5184 15.5184 15.6073 15.6073 16.1201 16.1201 16.3903 16.3903 16.4332 16.4332 16.4885 16.4885 16.6377 16.6377 17.0610 17.0610 17.8918 17.8918 17.9144 17.9144 17.9775 17.9775 18.2761 18.2761 18.4314 18.4314 20.0798 20.0798 20.3282 20.3282 20.6039 20.6039 20.9203 20.9203 21.0892 21.0892 21.4266 21.4266 21.4819 21.4819 21.6041 21.6041 21.7992 21.7993 21.8035 21.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5538 PWs) bands (ev): -36.0964 -36.0964 -36.0675 -36.0675 -35.9946 -35.9946 -35.9209 -35.9209 -35.8574 -35.8574 -35.8330 -35.8330 -13.9017 -13.9017 -13.8256 -13.8256 -13.6710 -13.6710 -13.5678 -13.5678 -13.4638 -13.4638 -13.3825 -13.3825 -11.9524 -11.9524 -11.8776 -11.8776 -11.7276 -11.7276 -11.6308 -11.6308 -11.6015 -11.6015 -11.4463 -11.4463 -11.3855 -11.3855 -11.3442 -11.3442 -11.2947 -11.2947 -11.2782 -11.2782 -10.9748 -10.9748 -10.8277 -10.8277 0.3708 0.3708 0.3743 0.3743 0.3866 0.3866 0.3923 0.3923 2.8640 2.8640 2.8783 2.8783 2.8894 2.8894 2.8971 2.8971 2.9135 2.9135 2.9235 2.9235 8.7407 8.7407 9.0546 9.0546 13.6835 13.6835 13.8142 13.8142 14.7841 14.7841 15.0169 15.0169 15.4809 15.4809 15.6401 15.6401 16.1555 16.1555 16.4863 16.4863 16.6016 16.6016 16.6504 16.6504 16.7233 16.7233 17.1345 17.1345 17.5534 17.5534 17.7370 17.7370 17.7867 17.7867 17.8874 17.8874 18.1571 18.1571 18.4031 18.4031 19.4838 19.4838 20.0127 20.0127 20.3165 20.3165 20.3697 20.3697 20.5145 20.5145 20.7339 20.7339 21.3181 21.3181 21.3553 21.3553 21.5132 21.5132 21.6452 21.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5536 PWs) bands (ev): -36.0900 -36.0900 -36.0197 -36.0197 -35.9872 -35.9872 -35.9298 -35.9298 -35.9121 -35.9121 -35.8330 -35.8330 -13.9019 -13.9019 -13.6883 -13.6883 -13.6460 -13.6460 -13.5619 -13.5619 -13.4857 -13.4857 -13.4312 -13.4312 -11.9533 -11.9533 -11.7120 -11.7120 -11.6794 -11.6794 -11.6120 -11.6120 -11.5776 -11.5776 -11.4949 -11.4949 -11.3924 -11.3924 -11.3907 -11.3907 -11.3394 -11.3394 -11.2676 -11.2676 -11.2412 -11.2412 -10.8298 -10.8298 0.3668 0.3668 0.3699 0.3699 0.3838 0.3838 0.3924 0.3924 2.8560 2.8560 2.8825 2.8825 2.8851 2.8851 2.8876 2.8876 2.9131 2.9131 2.9177 2.9177 9.0077 9.0077 9.1290 9.1290 13.3609 13.3609 13.6574 13.6574 15.0921 15.0921 15.3926 15.3926 15.7144 15.7144 15.9208 15.9208 15.9462 15.9462 16.3804 16.3804 16.4915 16.4915 16.5305 16.5305 16.8360 16.8360 17.2618 17.2618 18.0918 18.0918 18.1554 18.1554 18.2188 18.2188 18.2232 18.2232 18.4423 18.4423 18.6950 18.6950 19.1210 19.1210 19.3705 19.3705 19.5480 19.5480 19.6474 19.6474 20.0954 20.0954 20.2545 20.2545 20.9270 20.9270 20.9704 20.9704 21.1453 21.1453 21.7119 21.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5545 PWs) bands (ev): -36.1024 -36.1024 -36.0468 -36.0468 -36.0468 -36.0468 -35.8595 -35.8595 -35.8595 -35.8595 -35.8543 -35.8543 -13.8375 -13.8375 -13.8356 -13.8356 -13.8024 -13.8024 -13.5252 -13.5252 -13.5123 -13.5123 -13.3379 -13.3379 -11.9307 -11.9307 -11.8676 -11.8676 -11.8658 -11.8658 -11.7057 -11.7057 -11.5224 -11.5224 -11.4914 -11.4914 -11.3692 -11.3692 -11.3198 -11.3198 -11.2887 -11.2887 -11.0035 -11.0035 -10.9671 -10.9671 -10.9512 -10.9512 0.3771 0.3771 0.3797 0.3797 0.3845 0.3845 0.3871 0.3871 2.8772 2.8772 2.8780 2.8780 2.8910 2.8910 2.8922 2.8922 2.9081 2.9081 2.9283 2.9283 8.5027 8.5027 9.1651 9.1651 13.9964 13.9964 14.2069 14.2069 14.6869 14.6869 14.9023 14.9023 15.2838 15.2838 15.7636 15.7636 15.9215 15.9215 15.9548 15.9548 16.3622 16.3622 16.6051 16.6051 16.7118 16.7118 16.7509 16.7509 17.1539 17.1539 17.9176 17.9176 17.9734 17.9734 18.0035 18.0035 18.2577 18.2577 18.3124 18.3124 19.8233 19.8233 19.8840 19.8840 20.7854 20.7854 20.9352 20.9352 20.9426 20.9426 21.2452 21.2452 21.4145 21.4145 21.4942 21.4942 21.5999 21.6000 21.7502 21.7502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.8945 0.8945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5562 PWs) bands (ev): -36.0790 -36.0790 -36.0599 -36.0599 -35.9959 -35.9959 -35.9216 -35.9216 -35.8585 -35.8585 -35.8570 -35.8570 -13.8312 -13.8312 -13.8205 -13.8205 -13.6683 -13.6683 -13.5613 -13.5613 -13.4738 -13.4738 -13.3994 -13.3994 -11.9229 -11.9229 -11.8542 -11.8542 -11.7117 -11.7117 -11.6266 -11.6266 -11.5877 -11.5877 -11.4578 -11.4578 -11.4019 -11.4019 -11.3417 -11.3417 -11.2978 -11.2978 -11.2811 -11.2811 -10.9957 -10.9957 -10.9526 -10.9526 0.3711 0.3711 0.3750 0.3750 0.3828 0.3828 0.3884 0.3884 2.8658 2.8658 2.8794 2.8794 2.8860 2.8860 2.8956 2.8956 2.9063 2.9063 2.9177 2.9177 8.8629 8.8629 9.1173 9.1173 13.7416 13.7416 13.8861 13.8861 14.7618 14.7618 14.9662 14.9662 15.5079 15.5079 15.7730 15.7730 16.2830 16.2830 16.3518 16.3518 16.6286 16.6286 16.7760 16.7760 16.8343 16.8343 17.3583 17.3583 17.4269 17.4269 17.6370 17.6370 17.9732 17.9732 17.9992 17.9992 18.3167 18.3167 18.3390 18.3390 19.2065 19.2065 19.5238 19.5238 20.0061 20.0061 20.3241 20.3241 20.7977 20.7977 20.9638 20.9638 21.0908 21.0908 21.2083 21.2083 21.2786 21.2786 21.4241 21.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8614 0.8614 0.5455 0.5455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5565 PWs) bands (ev): -36.0667 -36.0667 -36.0158 -36.0158 -35.9898 -35.9898 -35.9290 -35.9290 -35.9148 -35.9148 -35.8581 -35.8581 -13.8259 -13.8259 -13.6814 -13.6814 -13.6486 -13.6486 -13.5578 -13.5578 -13.4969 -13.4969 -13.4461 -13.4461 -11.9043 -11.9043 -11.7128 -11.7128 -11.6653 -11.6653 -11.6039 -11.6039 -11.5749 -11.5749 -11.4800 -11.4800 -11.4222 -11.4222 -11.3623 -11.3623 -11.3475 -11.3475 -11.2869 -11.2869 -11.2482 -11.2482 -10.9727 -10.9727 0.3685 0.3685 0.3718 0.3718 0.3792 0.3792 0.3866 0.3866 2.8618 2.8618 2.8806 2.8806 2.8842 2.8842 2.8871 2.8871 2.9028 2.9028 2.9101 2.9101 9.1040 9.1040 9.2014 9.2014 13.6114 13.6114 13.8697 13.8697 14.9459 14.9459 15.1478 15.1478 15.5772 15.5772 15.8534 15.8534 16.2917 16.2917 16.4437 16.4437 16.6057 16.6057 16.8112 16.8112 16.9192 16.9192 17.3080 17.3080 17.9789 17.9789 18.0343 18.0343 18.1123 18.1123 18.2661 18.2661 18.3079 18.3079 18.5926 18.5926 18.8803 18.8803 18.9987 18.9987 19.5337 19.5337 19.8989 19.8989 20.3973 20.3973 20.4738 20.4738 20.7401 20.7401 21.0265 21.0265 21.0683 21.0683 21.4195 21.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.9220 0.9220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5565 PWs) bands (ev): -36.0129 -36.0129 -35.9974 -35.9974 -35.9974 -35.9974 -35.9255 -35.9255 -35.9255 -35.9255 -35.9176 -35.9176 -13.6721 -13.6721 -13.6613 -13.6613 -13.6519 -13.6519 -13.5468 -13.5468 -13.5303 -13.5303 -13.4956 -13.4956 -11.7826 -11.7826 -11.6784 -11.6784 -11.6284 -11.6284 -11.5880 -11.5880 -11.5687 -11.5687 -11.4538 -11.4538 -11.4387 -11.4387 -11.3946 -11.3946 -11.3433 -11.3433 -11.3373 -11.3373 -11.2706 -11.2706 -11.2469 -11.2469 0.3712 0.3712 0.3713 0.3713 0.3763 0.3763 0.3765 0.3765 2.8725 2.8725 2.8733 2.8733 2.8831 2.8831 2.8841 2.8841 2.8905 2.8905 2.8987 2.8987 9.2818 9.2818 9.3185 9.3185 14.0587 14.0587 14.1988 14.1988 14.6805 14.6805 15.0038 15.0038 15.3920 15.3920 15.6174 15.6174 16.6401 16.6401 16.6599 16.6599 16.6800 16.6800 17.1345 17.1345 17.1918 17.1918 17.2153 17.2153 17.9833 17.9833 18.0079 18.0079 18.2803 18.2803 18.3404 18.3404 18.4082 18.4082 18.4151 18.4151 18.7217 18.7217 18.7371 18.7371 19.2248 19.2248 19.3224 19.3224 20.7001 20.7001 20.7985 20.7985 20.7998 20.7998 20.9102 20.9102 21.0385 21.0385 21.2945 21.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.5214 0.5214 0.0074 0.0074 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.3415 ev ! total energy = -978.27040228 Ry Harris-Foulkes estimate = -978.27040228 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.34698393 Ry hartree contribution = 129.16919239 Ry xc contribution = -176.83341413 Ry ewald contribution = -813.25837325 Ry smearing contrib. (-TS) = -0.00082336 Ry convergence has been achieved in 7 iterations Writing output data file Nb3Pb.save init_run : 1.86s CPU 3.57s WALL ( 1 calls) electrons : 37.95s CPU 38.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.60s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.89s CPU 33.29s WALL ( 8 calls) sum_band : 4.21s CPU 4.24s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.88s CPU 0.89s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 170 calls) cegterg : 31.87s CPU 32.23s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.76s WALL ( 80 calls) addusdens : 0.40s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 16.02s CPU 16.24s WALL ( 429 calls) s_psi : 2.50s CPU 2.49s WALL ( 429 calls) g_psi : 0.03s CPU 0.03s WALL ( 339 calls) cdiaghg : 11.24s CPU 11.40s WALL ( 409 calls) cegterg:over : 1.23s CPU 1.20s WALL ( 339 calls) cegterg:upda : 1.04s CPU 1.04s WALL ( 339 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 80 calls) cdiaghg:chol : 0.64s CPU 0.72s WALL ( 409 calls) cdiaghg:inve : 0.56s CPU 0.52s WALL ( 409 calls) cdiaghg:para : 0.88s CPU 0.97s WALL ( 818 calls) Called by h_psi: h_psi:vloc : 12.39s CPU 12.62s WALL ( 429 calls) h_psi:vnl : 3.54s CPU 3.55s WALL ( 429 calls) add_vuspsi : 1.93s CPU 1.97s WALL ( 429 calls) General routines calbec : 2.18s CPU 2.15s WALL ( 509 calls) fft : 0.07s CPU 0.07s WALL ( 242 calls) ffts : 0.03s CPU 0.01s WALL ( 64 calls) fftw : 13.81s CPU 14.06s WALL ( 132884 calls) interpolate : 0.05s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 5.02s CPU 4.97s WALL ( 133190 calls) PWSCF : 42.91s CPU 46.48s WALL This run was terminated on: 20:55:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=