Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:30 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 12 2038 1233 185 Max 59 43 14 2045 1249 190 Sum 2109 1533 437 73447 44713 6763 bravais-lattice index = 14 lattice parameter (alat) = 9.9948 a.u. unit-cell volume = 998.4291 (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)= 9.994761 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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: 73447 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 44713 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 318, 128) NL pseudopotentials 0.66 Mb ( 159, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2045) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 318, 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= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 105.98986, renormalised to 106.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 44.0 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 = 2.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.0 secs total energy = -1034.18702140 Ry Harris-Foulkes estimate = -1034.36429483 Ry estimated scf accuracy < 0.27296793 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -1034.24101831 Ry Harris-Foulkes estimate = -1034.27964428 Ry estimated scf accuracy < 0.05836133 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 3.4 total cpu time spent up to now is 20.8 secs total energy = -1034.25874097 Ry Harris-Foulkes estimate = -1034.26276874 Ry estimated scf accuracy < 0.00714624 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 6.7 total cpu time spent up to now is 26.9 secs total energy = -1034.26053333 Ry Harris-Foulkes estimate = -1034.26059300 Ry estimated scf accuracy < 0.00023713 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 7.0 total cpu time spent up to now is 32.3 secs total energy = -1034.26057622 Ry Harris-Foulkes estimate = -1034.26057830 Ry estimated scf accuracy < 0.00000555 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 4.3 total cpu time spent up to now is 37.8 secs total energy = -1034.26057872 Ry Harris-Foulkes estimate = -1034.26057881 Ry estimated scf accuracy < 0.00000028 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.2 total cpu time spent up to now is 41.8 secs total energy = -1034.26057876 Ry Harris-Foulkes estimate = -1034.26057875 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 4.1 total cpu time spent up to now is 46.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5575 PWs) bands (ev): -37.1093 -37.1093 -37.0378 -37.0378 -37.0378 -37.0378 -36.8153 -36.8153 -36.8153 -36.8153 -36.8153 -36.8153 -14.8663 -14.8663 -14.8663 -14.8663 -14.8167 -14.8167 -14.4853 -14.4853 -14.4853 -14.4853 -14.2397 -14.2397 -12.9036 -12.9036 -12.9036 -12.9036 -12.8807 -12.8807 -12.7230 -12.7230 -12.4304 -12.4304 -12.4304 -12.4304 -12.3123 -12.3123 -12.3123 -12.3123 -12.2236 -12.2236 -11.8138 -11.8138 -11.8131 -11.8131 -11.8131 -11.8131 -3.9916 -3.9916 -3.9916 -3.9916 -3.9855 -3.9855 -3.9855 -3.9855 -2.9717 -2.9717 -2.9717 -2.9717 -2.9655 -2.9655 -2.9655 -2.9655 -2.9515 -2.9515 -2.9450 -2.9450 8.1291 8.1291 9.6475 9.6475 13.6847 13.6847 13.8337 13.8337 13.8337 13.8337 14.0066 14.0066 14.2252 14.2252 14.2252 14.2252 14.5958 14.5958 14.5958 14.5958 15.0916 15.0916 15.5418 15.5418 15.5589 15.5589 15.5589 15.5589 16.0204 16.0204 16.8305 16.8305 16.8456 16.8456 16.8456 16.8456 17.3311 17.3311 17.3311 17.3311 19.7451 19.7451 19.8048 19.8048 19.8048 19.8048 19.8645 19.8645 20.8507 20.8507 20.8507 20.8507 21.0184 21.0184 21.0184 21.0184 21.1463 21.1463 21.1463 21.1464 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 0.8607 0.8607 0.8607 0.8607 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 ( 5594 PWs) bands (ev): -37.0985 -37.0985 -37.0426 -37.0426 -37.0210 -37.0210 -36.8391 -36.8391 -36.8157 -36.8157 -36.8157 -36.8157 -14.8638 -14.8638 -14.8440 -14.8440 -14.7724 -14.7724 -14.4949 -14.4949 -14.4683 -14.4683 -14.2631 -14.2631 -12.9006 -12.9006 -12.8921 -12.8921 -12.8407 -12.8407 -12.6928 -12.6928 -12.4738 -12.4738 -12.4134 -12.4134 -12.3075 -12.3075 -12.3029 -12.3029 -12.2357 -12.2357 -11.9543 -11.9543 -11.8155 -11.8155 -11.8140 -11.8140 -3.9933 -3.9933 -3.9900 -3.9900 -3.9883 -3.9883 -3.9853 -3.9853 -2.9730 -2.9730 -2.9699 -2.9699 -2.9677 -2.9677 -2.9651 -2.9651 -2.9524 -2.9524 -2.9472 -2.9472 8.3463 8.3463 9.5820 9.5820 13.5282 13.5282 13.7450 13.7450 13.8786 13.8786 13.9096 13.9096 14.2114 14.2114 14.3422 14.3422 14.5498 14.5498 15.1560 15.1560 15.3686 15.3686 15.4370 15.4370 15.5388 15.5388 15.5479 15.5479 16.1305 16.1305 16.8117 16.8117 16.8832 16.8832 16.8995 16.8995 17.3954 17.3954 17.4111 17.4111 19.3634 19.3634 19.6403 19.6403 19.6604 19.6604 20.3092 20.3092 20.4332 20.4332 20.5485 20.5485 20.7561 20.7561 20.8019 20.8019 20.8554 20.8554 20.9180 20.9181 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 0.0519 0.0519 0.0170 0.0170 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 ( 5606 PWs) bands (ev): -37.0767 -37.0767 -37.0566 -37.0566 -36.9703 -36.9703 -36.8995 -36.8995 -36.8159 -36.8159 -36.8159 -36.8159 -14.8568 -14.8568 -14.8477 -14.8477 -14.6330 -14.6330 -14.5343 -14.5343 -14.4150 -14.4150 -14.3305 -14.3305 -12.8947 -12.8947 -12.8910 -12.8910 -12.6932 -12.6932 -12.5844 -12.5844 -12.5660 -12.5660 -12.3680 -12.3680 -12.3473 -12.3473 -12.2805 -12.2805 -12.2651 -12.2651 -12.2571 -12.2571 -11.8175 -11.8175 -11.8162 -11.8162 -3.9954 -3.9954 -3.9935 -3.9935 -3.9870 -3.9870 -3.9854 -3.9854 -2.9747 -2.9747 -2.9727 -2.9727 -2.9663 -2.9663 -2.9647 -2.9647 -2.9529 -2.9529 -2.9508 -2.9508 8.8705 8.8705 9.3522 9.3522 12.9832 12.9832 13.1465 13.1465 13.9370 13.9370 13.9790 13.9790 14.4457 14.4457 14.5082 14.5082 15.3134 15.3134 15.3955 15.3955 15.6765 15.6765 15.8177 15.8177 15.8233 15.8233 16.4022 16.4022 16.4977 16.4977 16.5734 16.5734 16.5942 16.5942 16.6753 16.6753 16.9965 16.9965 17.2847 17.2847 18.5943 18.5943 19.5401 19.5401 19.5656 19.5656 19.6762 19.6762 20.1073 20.1073 20.1713 20.1713 20.2771 20.2771 20.2938 20.2938 20.4731 20.4731 20.8876 20.8878 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 0.9947 0.9947 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 ( 5601 PWs) bands (ev): -37.0873 -37.0873 -37.0353 -37.0353 -37.0169 -37.0169 -36.8414 -36.8414 -36.8373 -36.8373 -36.8158 -36.8158 -14.8545 -14.8545 -14.7924 -14.7924 -14.7627 -14.7627 -14.4919 -14.4919 -14.4666 -14.4666 -14.2849 -14.2849 -12.9025 -12.9025 -12.8456 -12.8456 -12.8278 -12.8278 -12.6687 -12.6687 -12.4784 -12.4784 -12.4299 -12.4299 -12.3083 -12.3083 -12.2974 -12.2974 -12.2415 -12.2415 -11.9633 -11.9633 -11.9485 -11.9485 -11.8151 -11.8151 -3.9935 -3.9935 -3.9905 -3.9905 -3.9894 -3.9894 -3.9861 -3.9861 -2.9730 -2.9730 -2.9699 -2.9699 -2.9680 -2.9680 -2.9657 -2.9657 -2.9537 -2.9537 -2.9491 -2.9491 8.5493 8.5493 9.5618 9.5618 13.3750 13.3750 13.5026 13.5026 13.8993 13.8993 13.9798 13.9798 14.3963 14.3963 14.5494 14.5494 14.6121 14.6121 15.1922 15.1922 15.5066 15.5066 15.5116 15.5116 15.5790 15.5790 15.6723 15.6723 16.1968 16.1968 16.8736 16.8736 16.8934 16.8934 16.9559 16.9559 17.3468 17.3468 17.4829 17.4829 18.9970 18.9970 19.3653 19.3653 19.6242 19.6242 19.9726 19.9726 20.2937 20.2937 20.3880 20.3880 20.4873 20.4873 20.6333 20.6333 20.7655 20.7655 20.7982 20.7982 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 0.6607 0.6607 0.0001 0.0001 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 ( 5605 PWs) bands (ev): -37.0685 -37.0685 -37.0410 -37.0410 -36.9711 -36.9711 -36.9003 -36.9003 -36.8393 -36.8393 -36.8159 -36.8159 -14.8531 -14.8531 -14.7798 -14.7798 -14.6299 -14.6299 -14.5271 -14.5271 -14.4249 -14.4249 -14.3479 -14.3479 -12.9026 -12.9026 -12.8297 -12.8297 -12.6771 -12.6771 -12.5809 -12.5809 -12.5499 -12.5499 -12.4011 -12.4011 -12.3452 -12.3452 -12.3045 -12.3045 -12.2586 -12.2586 -12.2418 -12.2418 -11.9575 -11.9575 -11.8165 -11.8165 -3.9958 -3.9958 -3.9935 -3.9935 -3.9890 -3.9890 -3.9857 -3.9857 -2.9755 -2.9755 -2.9709 -2.9709 -2.9678 -2.9678 -2.9649 -2.9649 -2.9551 -2.9551 -2.9519 -2.9519 9.0269 9.0269 9.4257 9.4257 12.9471 12.9471 13.0275 13.0275 13.9290 13.9290 14.1418 14.1418 14.5789 14.5789 14.6398 14.6398 15.2114 15.2114 15.5739 15.5739 15.6694 15.6694 15.7129 15.7129 15.8120 15.8120 16.1618 16.1618 16.5538 16.5538 16.7960 16.7960 16.8142 16.8142 16.9199 16.9199 17.1714 17.1714 17.3890 17.3890 18.4455 18.4455 19.0360 19.0360 19.3055 19.3055 19.4060 19.4060 19.4745 19.4745 19.6809 19.6809 20.2773 20.2773 20.4269 20.4269 20.5368 20.5368 20.6288 20.6288 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 0.0808 0.0808 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 ( 5582 PWs) bands (ev): -37.0626 -37.0626 -36.9946 -36.9946 -36.9641 -36.9641 -36.9084 -36.9084 -36.8919 -36.8919 -36.8156 -36.8156 -14.8535 -14.8535 -14.6466 -14.6466 -14.6062 -14.6062 -14.5229 -14.5229 -14.4480 -14.4480 -14.3936 -14.3936 -12.9037 -12.9037 -12.6654 -12.6654 -12.6355 -12.6355 -12.5591 -12.5591 -12.5272 -12.5272 -12.4468 -12.4468 -12.3536 -12.3536 -12.3491 -12.3491 -12.3061 -12.3061 -12.2308 -12.2308 -12.2089 -12.2089 -11.8184 -11.8184 -3.9976 -3.9976 -3.9951 -3.9951 -3.9904 -3.9904 -3.9853 -3.9853 -2.9775 -2.9775 -2.9700 -2.9700 -2.9688 -2.9688 -2.9658 -2.9658 -2.9574 -2.9574 -2.9534 -2.9534 9.3574 9.3574 9.5174 9.5174 12.5954 12.5954 12.8524 12.8524 14.2796 14.2796 14.5510 14.5510 14.7844 14.7844 14.9018 14.9018 14.9170 14.9170 15.3806 15.3806 15.4978 15.4978 15.5854 15.5854 15.8920 15.8920 16.3700 16.3700 17.0655 17.0655 17.2451 17.2451 17.2513 17.2513 17.2869 17.2869 17.4049 17.4049 17.6555 17.6555 18.0528 18.0528 18.3477 18.3477 18.5934 18.5934 18.6646 18.6646 19.0900 19.0900 19.2264 19.2264 19.8544 19.8544 19.9497 19.9497 20.1024 20.1024 20.7249 20.7249 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 0.9997 0.9997 0.9995 0.9995 0.9938 0.9938 0.0265 0.0265 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 ( 5587 PWs) bands (ev): -37.0737 -37.0737 -37.0212 -37.0212 -37.0212 -37.0212 -36.8413 -36.8413 -36.8413 -36.8413 -36.8361 -36.8361 -14.7912 -14.7912 -14.7895 -14.7895 -14.7574 -14.7574 -14.4832 -14.4832 -14.4723 -14.4723 -14.3054 -14.3054 -12.8800 -12.8800 -12.8187 -12.8187 -12.8186 -12.8186 -12.6483 -12.6483 -12.4739 -12.4739 -12.4452 -12.4452 -12.3265 -12.3265 -12.2798 -12.2798 -12.2499 -12.2499 -11.9850 -11.9850 -11.9499 -11.9499 -11.9351 -11.9351 -3.9928 -3.9928 -3.9923 -3.9923 -3.9888 -3.9888 -3.9884 -3.9884 -2.9718 -2.9718 -2.9712 -2.9712 -2.9674 -2.9674 -2.9669 -2.9669 -2.9553 -2.9553 -2.9510 -2.9510 8.7386 8.7386 9.5697 9.5697 13.3471 13.3471 13.5582 13.5582 13.6393 13.6393 14.1074 14.1074 14.2322 14.2322 14.8132 14.8132 14.9805 14.9805 14.9823 14.9823 15.4821 15.4821 15.7055 15.7055 15.7846 15.7846 15.7987 15.7987 16.2690 16.2690 16.8963 16.8963 16.9191 16.9191 16.9984 16.9984 17.3294 17.3294 17.3485 17.3485 18.7897 18.7897 18.8270 18.8270 19.8600 19.8600 19.8718 19.8718 19.9196 19.9196 20.3377 20.3377 20.3527 20.3527 20.4128 20.4128 20.5091 20.5091 20.7656 20.7680 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 0.8754 0.8754 0.6332 0.6332 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 ( 5599 PWs) bands (ev): -37.0515 -37.0515 -37.0336 -37.0336 -36.9722 -36.9722 -36.9007 -36.9007 -36.8403 -36.8403 -36.8388 -36.8388 -14.7854 -14.7854 -14.7750 -14.7750 -14.6274 -14.6274 -14.5209 -14.5209 -14.4349 -14.4349 -14.3644 -14.3644 -12.8725 -12.8725 -12.8073 -12.8073 -12.6632 -12.6632 -12.5756 -12.5756 -12.5361 -12.5361 -12.4123 -12.4123 -12.3597 -12.3597 -12.3038 -12.3038 -12.2600 -12.2600 -12.2457 -12.2457 -11.9775 -11.9775 -11.9361 -11.9361 -3.9957 -3.9957 -3.9931 -3.9931 -3.9906 -3.9906 -3.9873 -3.9873 -2.9748 -2.9748 -2.9702 -2.9702 -2.9689 -2.9689 -2.9656 -2.9656 -2.9572 -2.9572 -2.9536 -2.9536 9.1723 9.1723 9.5003 9.5003 13.0057 13.0057 13.1075 13.1075 13.8617 13.8617 14.1151 14.1151 14.5349 14.5349 14.8191 14.8191 15.3495 15.3495 15.3927 15.3927 15.6899 15.6899 15.8712 15.8712 15.9219 15.9219 16.3346 16.3346 16.4656 16.4656 16.6489 16.6489 17.0270 17.0270 17.0469 17.0469 17.2823 17.2823 17.3119 17.3119 18.1974 18.1974 18.4935 18.4935 18.9590 18.9590 19.2424 19.2424 19.8114 19.8114 19.9783 19.9783 20.1254 20.1254 20.2247 20.2247 20.2618 20.2618 20.4255 20.4255 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 0.9955 0.9955 0.9621 0.9621 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 ( 5622 PWs) bands (ev): -37.0402 -37.0402 -36.9909 -36.9909 -36.9666 -36.9666 -36.9078 -36.9078 -36.8944 -36.8944 -36.8399 -36.8399 -14.7804 -14.7804 -14.6403 -14.6403 -14.6086 -14.6086 -14.5185 -14.5185 -14.4591 -14.4591 -14.4089 -14.4089 -12.8547 -12.8547 -12.6674 -12.6674 -12.6219 -12.6219 -12.5511 -12.5511 -12.5231 -12.5231 -12.4335 -12.4335 -12.3800 -12.3800 -12.3243 -12.3243 -12.3123 -12.3123 -12.2495 -12.2495 -12.2165 -12.2165 -11.9555 -11.9555 -3.9967 -3.9967 -3.9944 -3.9944 -3.9921 -3.9921 -3.9878 -3.9878 -2.9756 -2.9756 -2.9701 -2.9701 -2.9690 -2.9690 -2.9667 -2.9667 -2.9597 -2.9597 -2.9558 -2.9558 9.4717 9.4717 9.6014 9.6014 12.8370 12.8370 13.0779 13.0779 14.0608 14.0608 14.3719 14.3719 14.5191 14.5191 14.9177 14.9177 15.2903 15.2903 15.4330 15.4330 15.6404 15.6404 15.8953 15.8953 15.9148 15.9148 16.4017 16.4017 16.9856 16.9856 17.0652 17.0652 17.1278 17.1278 17.2586 17.2586 17.3363 17.3363 17.5776 17.5776 17.8232 17.8232 17.9483 17.9483 18.4706 18.4706 18.7985 18.7985 19.4183 19.4183 19.4695 19.4695 19.7336 19.7336 20.0210 20.0210 20.1133 20.1133 20.4428 20.4428 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 0.9992 0.9992 0.8087 0.8087 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 ( 5637 PWs) bands (ev): -36.9881 -36.9881 -36.9739 -36.9739 -36.9739 -36.9739 -36.9045 -36.9045 -36.9045 -36.9045 -36.8973 -36.8973 -14.6316 -14.6316 -14.6216 -14.6216 -14.6114 -14.6114 -14.5064 -14.5064 -14.4932 -14.4932 -14.4588 -14.4588 -12.7341 -12.7341 -12.6349 -12.6349 -12.5874 -12.5874 -12.5343 -12.5343 -12.5160 -12.5160 -12.4097 -12.4097 -12.3957 -12.3957 -12.3590 -12.3590 -12.3035 -12.3035 -12.2989 -12.2989 -12.2396 -12.2396 -12.2174 -12.2174 -3.9953 -3.9953 -3.9952 -3.9952 -3.9925 -3.9925 -3.9924 -3.9924 -2.9721 -2.9721 -2.9720 -2.9720 -2.9690 -2.9690 -2.9688 -2.9688 -2.9622 -2.9622 -2.9596 -2.9596 9.6901 9.6901 9.7398 9.7398 13.3060 13.3060 13.5498 13.5498 13.6257 13.6257 14.2039 14.2039 14.3198 14.3198 14.6607 14.6607 15.6444 15.6444 15.6780 15.6780 15.6785 15.6785 16.1559 16.1559 16.1921 16.1921 16.2902 16.2902 17.0183 17.0183 17.0353 17.0353 17.2798 17.2798 17.3503 17.3503 17.3827 17.3827 17.3902 17.3902 17.5962 17.5962 17.6302 17.6302 18.1562 18.1562 18.1852 18.1852 19.7730 19.7730 19.7940 19.7940 19.8121 19.8121 19.9664 19.9664 20.0969 20.0969 20.3459 20.3462 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 0.9963 0.9963 0.6011 0.6011 0.1224 0.1224 0.0742 0.0742 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 17.3559 ev ! total energy = -1034.26057877 Ry Harris-Foulkes estimate = -1034.26057877 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -167.17332564 Ry hartree contribution = 151.35846951 Ry xc contribution = -208.10799475 Ry ewald contribution = -810.33685517 Ry smearing contrib. (-TS) = -0.00087271 Ry convergence has been achieved in 8 iterations Writing output data file Nb3Sn.save init_run : 1.84s CPU 1.93s WALL ( 1 calls) electrons : 41.10s CPU 42.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.34s CPU 35.77s WALL ( 9 calls) sum_band : 4.78s CPU 4.84s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.98s CPU 1.01s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 190 calls) cegterg : 34.16s CPU 34.54s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.86s WALL ( 90 calls) addusdens : 0.45s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 17.76s CPU 17.98s WALL ( 457 calls) s_psi : 2.72s CPU 2.73s WALL ( 457 calls) g_psi : 0.02s CPU 0.04s WALL ( 357 calls) cdiaghg : 11.20s CPU 11.35s WALL ( 437 calls) cegterg:over : 1.33s CPU 1.33s WALL ( 357 calls) cegterg:upda : 1.11s CPU 1.08s WALL ( 357 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 90 calls) cdiaghg:chol : 0.66s CPU 0.71s WALL ( 437 calls) cdiaghg:inve : 0.53s CPU 0.51s WALL ( 437 calls) cdiaghg:para : 1.00s CPU 0.96s WALL ( 874 calls) Called by h_psi: h_psi:vloc : 13.71s CPU 13.98s WALL ( 457 calls) h_psi:vnl : 3.99s CPU 3.95s WALL ( 457 calls) add_vuspsi : 2.23s CPU 2.20s WALL ( 457 calls) General routines calbec : 2.39s CPU 2.39s WALL ( 547 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 15.39s CPU 15.65s WALL ( 146272 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.44s CPU 5.54s WALL ( 146617 calls) PWSCF : 46.07s CPU 48.68s WALL This run was terminated on: 20:55:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=