Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:33 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 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 56 45 12 1896 1388 206 Max 57 46 13 1899 1404 211 Sum 2025 1649 465 68315 50301 7497 bravais-lattice index = 14 lattice parameter (alat) = 9.7037 a.u. unit-cell volume = 913.7299 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 9.703743 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Os 16.00 190.23000 Os( 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: 68315 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 50301 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 360, 132) NL pseudopotentials 0.75 Mb ( 180, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1899) G-vector shells 0.00 Mb ( 429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 360, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 1.10 Mb ( 272, 2, 132) 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 109.99154, renormalised to 110.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 = 3.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -1107.97262798 Ry Harris-Foulkes estimate = -1108.28200429 Ry estimated scf accuracy < 0.45500059 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 4.3 total cpu time spent up to now is 17.6 secs total energy = -1107.69759318 Ry Harris-Foulkes estimate = -1108.50963248 Ry estimated scf accuracy < 2.63246876 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 4.4 total cpu time spent up to now is 23.4 secs total energy = -1108.11323727 Ry Harris-Foulkes estimate = -1108.18060826 Ry estimated scf accuracy < 0.27808548 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.3 total cpu time spent up to now is 27.1 secs total energy = -1108.14565013 Ry Harris-Foulkes estimate = -1108.14595329 Ry estimated scf accuracy < 0.00106244 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-07, avg # of iterations = 6.2 total cpu time spent up to now is 35.4 secs total energy = -1108.14743223 Ry Harris-Foulkes estimate = -1108.14767210 Ry estimated scf accuracy < 0.00095493 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 2.1 total cpu time spent up to now is 39.0 secs total energy = -1108.14752950 Ry Harris-Foulkes estimate = -1108.14753104 Ry estimated scf accuracy < 0.00000482 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-09, avg # of iterations = 4.3 total cpu time spent up to now is 45.3 secs total energy = -1108.14753688 Ry Harris-Foulkes estimate = -1108.14753698 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 48.9 secs total energy = -1108.14753690 Ry Harris-Foulkes estimate = -1108.14753691 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 3.3 total cpu time spent up to now is 53.8 secs total energy = -1108.14753691 Ry Harris-Foulkes estimate = -1108.14753692 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 2.3 total cpu time spent up to now is 57.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -65.8411 -65.8411 -65.8410 -65.8410 -34.8611 -34.8611 -34.7576 -34.7576 -34.7576 -34.7576 -34.4756 -34.4756 -34.4629 -34.4629 -34.4629 -34.4629 -34.2213 -34.2213 -34.2086 -34.2086 -22.0390 -22.0390 -22.0390 -22.0390 -22.0350 -22.0350 -22.0350 -22.0350 -12.6781 -12.6781 -12.6781 -12.6781 -12.5942 -12.5942 -12.1823 -12.1823 -12.1823 -12.1823 -11.8559 -11.8559 -10.6559 -10.6559 -10.6559 -10.6559 -10.6399 -10.6399 -10.5039 -10.5039 -10.1051 -10.1051 -10.1051 -10.1051 -9.9772 -9.9772 -9.9772 -9.9772 -9.8618 -9.8618 -9.3130 -9.3130 -9.3008 -9.3008 -9.3008 -9.3008 12.6647 12.6647 15.3958 15.3958 15.5497 15.5497 15.5497 15.5497 16.4824 16.4824 16.5910 16.5910 16.5910 16.5910 16.6103 16.6103 16.6103 16.6103 16.8750 16.8750 17.3279 17.3279 17.4751 17.4751 17.4751 17.4751 17.5412 17.5412 17.9358 17.9358 17.9358 17.9358 18.1554 18.1554 18.1554 18.1554 18.1832 18.1832 18.6245 18.6245 18.8670 18.8670 18.8670 18.8670 18.9463 18.9463 19.2647 19.2647 19.2647 19.2647 21.0430 21.0430 21.0430 21.0430 21.3093 21.3093 21.3093 21.3093 21.5451 21.5451 22.3062 22.3062 22.3687 22.3687 22.3687 22.3687 23.5114 23.5114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6299 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.8474 -34.8474 -34.7669 -34.7669 -34.7358 -34.7358 -34.4976 -34.4976 -34.4683 -34.4683 -34.4622 -34.4622 -34.2198 -34.2198 -34.2097 -34.2097 -22.0388 -22.0388 -22.0374 -22.0374 -22.0356 -22.0356 -22.0344 -22.0344 -12.6724 -12.6724 -12.6425 -12.6425 -12.5368 -12.5368 -12.1920 -12.1920 -12.1619 -12.1619 -11.8858 -11.8858 -10.6514 -10.6514 -10.6464 -10.6464 -10.5997 -10.5997 -10.4591 -10.4591 -10.1663 -10.1663 -10.0858 -10.0858 -9.9671 -9.9671 -9.9642 -9.9642 -9.8768 -9.8768 -9.4907 -9.4907 -9.3115 -9.3115 -9.3032 -9.3032 12.9909 12.9909 15.0480 15.0480 15.4846 15.4846 15.8340 15.8340 16.2578 16.2578 16.3192 16.3192 16.6690 16.6690 16.6941 16.6941 16.9503 16.9503 16.9586 16.9586 16.9740 16.9740 17.4277 17.4277 17.6011 17.6011 17.6847 17.6847 17.8001 17.8001 17.9196 17.9196 18.0687 18.0687 18.0947 18.0947 18.2368 18.2368 18.7220 18.7220 18.9615 18.9615 19.0823 19.0823 19.2017 19.2017 19.4364 19.4364 19.6646 19.6646 20.5308 20.5308 21.1050 21.1050 21.1541 21.1541 21.2783 21.2783 21.4336 21.4336 22.5117 22.5117 22.5263 22.5263 23.1044 23.1044 23.1685 23.1685 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6311 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.8190 -34.8190 -34.7902 -34.7902 -34.6691 -34.6691 -34.5759 -34.5759 -34.4657 -34.4657 -34.4631 -34.4631 -34.2163 -34.2163 -34.2125 -34.2125 -22.0384 -22.0384 -22.0374 -22.0374 -22.0344 -22.0344 -22.0334 -22.0334 -12.6591 -12.6591 -12.6450 -12.6450 -12.3516 -12.3516 -12.2340 -12.2340 -12.0915 -12.0915 -11.9739 -11.9739 -10.6439 -10.6439 -10.6419 -10.6419 -10.4507 -10.4507 -10.3031 -10.3031 -10.2927 -10.2927 -10.0336 -10.0336 -10.0079 -10.0079 -9.9347 -9.9347 -9.9055 -9.9055 -9.8985 -9.8985 -9.3130 -9.3130 -9.3088 -9.3088 13.8283 13.8283 14.6743 14.6743 15.2603 15.2603 15.5940 15.5940 16.0990 16.0990 16.1275 16.1275 16.6294 16.6294 16.7163 16.7163 16.9101 16.9101 16.9251 16.9251 17.0500 17.0500 17.1373 17.1373 17.8563 17.8563 17.8889 17.8889 17.9882 17.9882 18.1495 18.1495 18.1603 18.1603 18.2310 18.2310 18.2513 18.2513 18.5000 18.5000 19.1925 19.1925 19.7048 19.7048 19.7839 19.7839 19.8673 19.8673 20.1427 20.1427 20.3034 20.3034 20.7578 20.7578 20.7766 20.7766 21.0244 21.0244 21.5683 21.5683 22.6900 22.6900 22.7471 22.7471 22.7855 22.7855 22.9005 22.9005 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 1.0000 1.0000 0.9988 0.9988 0.6470 0.6470 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 ( 6308 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.8332 -34.8332 -34.7585 -34.7585 -34.7317 -34.7317 -34.5021 -34.5021 -34.4918 -34.4918 -34.4645 -34.4645 -34.2183 -34.2183 -34.2102 -34.2102 -22.0382 -22.0382 -22.0366 -22.0366 -22.0356 -22.0356 -22.0341 -22.0341 -12.6569 -12.6569 -12.5736 -12.5736 -12.5212 -12.5212 -12.1878 -12.1878 -12.1580 -12.1580 -11.9137 -11.9137 -10.6589 -10.6589 -10.5975 -10.5975 -10.5798 -10.5798 -10.4271 -10.4271 -10.1746 -10.1746 -10.1113 -10.1113 -9.9674 -9.9674 -9.9541 -9.9541 -9.8841 -9.8841 -9.5019 -9.5019 -9.4845 -9.4845 -9.3083 -9.3083 13.3027 13.3027 15.0000 15.0000 15.4942 15.4942 15.9229 15.9229 16.0495 16.0495 16.1159 16.1159 16.6267 16.6267 16.7382 16.7382 16.9296 16.9296 16.9529 16.9529 17.1177 17.1177 17.3454 17.3454 17.4531 17.4531 17.7344 17.7344 17.8693 17.8693 17.8948 17.8948 18.0089 18.0089 18.2405 18.2405 18.7655 18.7655 18.8300 18.8300 18.9899 18.9899 19.0348 19.0348 19.1686 19.1686 19.4078 19.4078 20.0314 20.0314 20.7258 20.7258 20.8474 20.8474 21.0771 21.0771 21.2541 21.2541 21.5099 21.5099 22.3889 22.3889 22.8102 22.8102 22.8374 22.8374 23.1398 23.1398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2000 0.4000 ( 6280 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.8084 -34.8084 -34.7701 -34.7701 -34.6712 -34.6712 -34.5777 -34.5777 -34.4955 -34.4955 -34.4635 -34.4635 -34.2151 -34.2151 -34.2116 -34.2116 -22.0378 -22.0378 -22.0368 -22.0368 -22.0340 -22.0340 -22.0332 -22.0332 -12.6519 -12.6519 -12.5510 -12.5510 -12.3470 -12.3470 -12.2240 -12.2240 -12.1027 -12.1027 -11.9958 -11.9958 -10.6584 -10.6584 -10.5746 -10.5746 -10.4263 -10.4263 -10.3016 -10.3016 -10.2723 -10.2723 -10.0795 -10.0795 -10.0054 -10.0054 -9.9604 -9.9604 -9.8989 -9.8989 -9.8789 -9.8789 -9.4957 -9.4957 -9.3111 -9.3111 14.0895 14.0895 14.8057 14.8057 15.4199 15.4199 15.6467 15.6467 15.8299 15.8299 16.0629 16.0629 16.4183 16.4183 16.6869 16.6869 16.8032 16.8032 16.9848 16.9848 17.1043 17.1043 17.4055 17.4055 17.4639 17.4639 17.8065 17.8065 17.9702 17.9702 18.0685 18.0685 18.3639 18.3639 18.4596 18.4596 18.5889 18.5889 18.8882 18.8882 18.9832 18.9832 19.3973 19.3973 19.5855 19.5855 20.1349 20.1349 20.3252 20.3252 20.5773 20.5773 20.6809 20.6809 21.0313 21.0313 21.1178 21.1178 21.7300 21.7300 22.3322 22.3322 22.3931 22.3931 22.5558 22.5558 23.0464 23.0464 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.0000 0.4000 0.4000 ( 6296 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.8019 -34.8019 -34.7120 -34.7120 -34.6619 -34.6619 -34.5919 -34.5919 -34.5639 -34.5639 -34.4622 -34.4622 -34.2128 -34.2128 -34.2106 -34.2106 -22.0375 -22.0375 -22.0365 -22.0365 -22.0328 -22.0328 -22.0322 -22.0322 -12.6502 -12.6502 -12.3705 -12.3705 -12.3135 -12.3135 -12.2113 -12.2113 -12.1243 -12.1243 -12.0606 -12.0606 -10.6588 -10.6588 -10.4043 -10.4043 -10.3576 -10.3576 -10.2836 -10.2836 -10.2412 -10.2412 -10.1429 -10.1429 -10.0172 -10.0172 -10.0134 -10.0134 -9.9479 -9.9479 -9.8677 -9.8677 -9.8312 -9.8312 -9.3144 -9.3144 14.7072 14.7072 15.0481 15.0481 15.4516 15.4516 15.5226 15.5226 15.7099 15.7099 15.8432 15.8432 16.2171 16.2171 16.7084 16.7084 16.7812 16.7812 17.1239 17.1239 17.1463 17.1463 17.2348 17.2348 17.3184 17.3184 17.8718 17.8718 18.0013 18.0013 18.1030 18.1030 18.2293 18.2293 18.7024 18.7024 18.8414 18.8414 18.9212 18.9212 19.1267 19.1267 19.7862 19.7862 20.0528 20.0528 20.1205 20.1205 20.1801 20.1801 20.4213 20.4213 20.8028 20.8028 21.3455 21.3455 21.6954 21.6954 22.0422 22.0422 22.2074 22.2074 22.3953 22.3953 22.4683 22.4683 22.4927 22.4927 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 0.9986 0.9986 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 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 6313 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.8163 -34.8163 -34.7422 -34.7422 -34.7377 -34.7377 -34.5038 -34.5038 -34.4969 -34.4969 -34.4892 -34.4892 -34.2167 -34.2167 -34.2101 -34.2101 -22.0372 -22.0372 -22.0361 -22.0361 -22.0352 -22.0352 -22.0343 -22.0343 -12.5712 -12.5712 -12.5664 -12.5664 -12.5129 -12.5129 -12.1805 -12.1805 -12.1592 -12.1592 -11.9396 -11.9396 -10.6439 -10.6439 -10.5697 -10.5697 -10.5597 -10.5597 -10.4013 -10.4013 -10.1707 -10.1707 -10.1333 -10.1333 -9.9907 -9.9907 -9.9303 -9.9303 -9.8945 -9.8945 -9.5282 -9.5282 -9.4917 -9.4917 -9.4640 -9.4640 13.6002 13.6002 15.0177 15.0177 15.7386 15.7386 15.7462 15.7462 15.9506 15.9506 15.9974 15.9974 16.5320 16.5320 16.6800 16.6800 16.7786 16.7786 16.8761 16.8761 17.3740 17.3740 17.4373 17.4373 17.4989 17.4989 17.5775 17.5775 17.6255 17.6255 18.0786 18.0786 18.1213 18.1213 18.6713 18.6713 18.7758 18.7758 18.9766 18.9766 19.0203 19.0203 19.0588 19.0588 19.2065 19.2065 19.2957 19.2957 20.3342 20.3342 20.7654 20.7654 20.8557 20.8557 21.1614 21.1614 21.3259 21.3259 21.5065 21.5065 22.3660 22.3660 22.4195 22.4195 22.5109 22.5109 23.5064 23.5070 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 ( 6282 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.7866 -34.7866 -34.7605 -34.7605 -34.6742 -34.6742 -34.5790 -34.5790 -34.4979 -34.4979 -34.4934 -34.4934 -34.2136 -34.2136 -34.2103 -34.2103 -22.0368 -22.0368 -22.0360 -22.0360 -22.0340 -22.0340 -22.0332 -22.0332 -12.5586 -12.5586 -12.5424 -12.5424 -12.3430 -12.3430 -12.2161 -12.2161 -12.1131 -12.1131 -12.0160 -12.0160 -10.6346 -10.6346 -10.5465 -10.5465 -10.4046 -10.4046 -10.2974 -10.2974 -10.2560 -10.2560 -10.0946 -10.0946 -10.0274 -10.0274 -9.9557 -9.9557 -9.9035 -9.9035 -9.8816 -9.8816 -9.5214 -9.5214 -9.4697 -9.4697 14.3379 14.3379 14.9458 14.9458 15.5645 15.5645 15.6751 15.6751 15.8447 15.8447 16.0498 16.0498 16.3006 16.3006 16.3777 16.3777 16.7696 16.7696 16.9350 16.9350 17.1232 17.1232 17.1805 17.1805 17.7425 17.7425 17.8868 17.8868 18.0731 18.0731 18.1332 18.1332 18.1865 18.1865 18.5558 18.5558 18.8360 18.8360 18.9536 18.9536 19.0522 19.0522 19.1282 19.1282 19.8902 19.8902 19.9616 19.9616 20.5019 20.5019 20.7393 20.7393 20.9803 20.9803 21.0729 21.0729 21.3087 21.3087 21.5685 21.5685 22.0845 22.0845 22.2644 22.2644 22.6598 22.6598 23.0759 23.0760 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 1.0000 1.0000 0.2540 0.2540 0.0018 0.0018 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 ( 6280 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.7715 -34.7715 -34.7064 -34.7064 -34.6670 -34.6670 -34.5910 -34.5910 -34.5680 -34.5680 -34.4958 -34.4958 -34.2109 -34.2109 -34.2085 -34.2085 -22.0361 -22.0361 -22.0354 -22.0354 -22.0330 -22.0330 -22.0325 -22.0325 -12.5490 -12.5490 -12.3606 -12.3606 -12.3167 -12.3167 -12.2083 -12.2083 -12.1358 -12.1358 -12.0756 -12.0756 -10.6129 -10.6129 -10.4004 -10.4004 -10.3411 -10.3411 -10.2734 -10.2734 -10.2402 -10.2402 -10.1249 -10.1249 -10.0528 -10.0528 -9.9810 -9.9810 -9.9588 -9.9588 -9.8906 -9.8906 -9.8400 -9.8400 -9.4948 -9.4948 14.9176 14.9176 15.2120 15.2120 15.5314 15.5314 15.6220 15.6220 15.7967 15.7967 15.9445 15.9445 16.1246 16.1246 16.4652 16.4652 16.6917 16.6917 16.9651 16.9651 17.0230 17.0230 17.1551 17.1551 17.4544 17.4544 17.8828 17.8828 18.0141 18.0141 18.3233 18.3233 18.4760 18.4760 18.6347 18.6347 18.7668 18.7668 19.0094 19.0094 19.2768 19.2768 19.6260 19.6260 19.6450 19.6450 20.3026 20.3026 20.6594 20.6594 20.8172 20.8172 20.9882 20.9882 21.3014 21.3014 21.6944 21.6944 21.7321 21.7321 22.0861 22.0861 22.4500 22.4500 22.5383 22.5383 22.6309 22.6309 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 k = 0.4000 0.4000 0.4000 ( 6272 PWs) bands (ev): -65.8410 -65.8410 -65.8410 -65.8410 -34.7031 -34.7031 -34.6851 -34.6851 -34.6753 -34.6753 -34.5906 -34.5906 -34.5820 -34.5820 -34.5731 -34.5731 -34.2074 -34.2074 -34.2058 -34.2058 -22.0341 -22.0341 -22.0340 -22.0340 -22.0330 -22.0330 -22.0329 -22.0329 -12.3464 -12.3464 -12.3356 -12.3356 -12.3196 -12.3196 -12.1985 -12.1985 -12.1711 -12.1711 -12.1300 -12.1300 -10.4882 -10.4882 -10.3574 -10.3574 -10.2927 -10.2927 -10.2574 -10.2574 -10.2333 -10.2333 -10.0943 -10.0943 -10.0730 -10.0730 -10.0184 -10.0184 -9.9582 -9.9582 -9.9518 -9.9518 -9.8690 -9.8690 -9.8371 -9.8371 15.3887 15.3887 15.5630 15.5630 15.6394 15.6394 15.6658 15.6658 15.9395 15.9395 15.9480 15.9480 16.0291 16.0291 16.1711 16.1711 16.6516 16.6516 16.7363 16.7363 16.8345 16.8345 16.9364 16.9364 17.9652 17.9652 18.0847 18.0847 18.1436 18.1436 18.3272 18.3272 18.4636 18.4636 18.4906 18.4906 18.9531 18.9531 19.0574 19.0574 19.0903 19.0903 19.6731 19.6731 19.9894 19.9894 19.9972 19.9972 20.7202 20.7202 20.9029 20.9029 21.3707 21.3707 21.8277 21.8277 21.9476 21.9476 21.9940 21.9940 22.3879 22.3879 22.4687 22.4687 22.6183 22.6183 22.8346 22.8346 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 1.0000 1.0000 0.0002 0.0002 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 the Fermi energy is 19.8755 ev ! total energy = -1108.14753691 Ry Harris-Foulkes estimate = -1108.14753691 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -160.87527639 Ry hartree contribution = 143.12558855 Ry xc contribution = -187.99679572 Ry ewald contribution = -902.40076496 Ry smearing contrib. (-TS) = -0.00028838 Ry convergence has been achieved in 10 iterations Writing output data file Nb3Os.save init_run : 2.18s CPU 2.54s WALL ( 1 calls) electrons : 52.32s CPU 52.85s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.70s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.06s CPU 45.49s WALL ( 11 calls) sum_band : 6.05s CPU 6.10s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.22s CPU 1.23s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 230 calls) cegterg : 43.46s CPU 43.83s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.07s CPU 1.06s WALL ( 110 calls) addusdens : 0.52s CPU 0.52s WALL ( 11 calls) Called by *egterg: h_psi : 22.76s CPU 23.06s WALL ( 472 calls) s_psi : 3.61s CPU 3.57s WALL ( 472 calls) g_psi : 0.06s CPU 0.05s WALL ( 352 calls) cdiaghg : 13.12s CPU 13.32s WALL ( 452 calls) cegterg:over : 1.78s CPU 1.81s WALL ( 352 calls) cegterg:upda : 1.50s CPU 1.49s WALL ( 352 calls) cegterg:last : 0.60s CPU 0.57s WALL ( 110 calls) cdiaghg:chol : 0.85s CPU 0.83s WALL ( 452 calls) cdiaghg:inve : 0.61s CPU 0.65s WALL ( 452 calls) cdiaghg:para : 1.08s CPU 1.14s WALL ( 904 calls) Called by h_psi: h_psi:vloc : 17.53s CPU 17.83s WALL ( 472 calls) h_psi:vnl : 5.15s CPU 5.13s WALL ( 472 calls) add_vuspsi : 2.78s CPU 2.82s WALL ( 472 calls) General routines calbec : 3.22s CPU 3.17s WALL ( 582 calls) fft : 0.08s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 19.74s CPU 19.97s WALL ( 184492 calls) interpolate : 0.02s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 6.46s CPU 6.73s WALL ( 184915 calls) PWSCF : 57.83s CPU 59.84s WALL This run was terminated on: 20:55:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=