Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:58:18 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 66 47 13 2452 1459 217 Max 67 48 14 2455 1480 222 Sum 2393 1701 481 88327 52923 7881 bravais-lattice index = 14 lattice parameter (alat) = 9.7019 a.u. unit-cell volume = 913.1962 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 9.701853 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Ir 17.00 192.21700 Ir( 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: 88327 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52923 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 366, 134) NL pseudopotentials 0.76 Mb ( 183, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2454) G-vector shells 0.00 Mb ( 493) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 366, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99174, renormalised to 112.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 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 = 3.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -1158.93745078 Ry Harris-Foulkes estimate = -1159.25631304 Ry estimated scf accuracy < 0.47035990 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 4.4 total cpu time spent up to now is 17.9 secs total energy = -1158.71393018 Ry Harris-Foulkes estimate = -1159.48226611 Ry estimated scf accuracy < 2.30396796 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 3.8 total cpu time spent up to now is 23.4 secs total energy = -1159.08629395 Ry Harris-Foulkes estimate = -1159.14997877 Ry estimated scf accuracy < 0.24481549 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.3 total cpu time spent up to now is 27.2 secs total energy = -1159.11994413 Ry Harris-Foulkes estimate = -1159.12114227 Ry estimated scf accuracy < 0.00454323 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 5.4 total cpu time spent up to now is 33.3 secs total energy = -1159.12137796 Ry Harris-Foulkes estimate = -1159.12142888 Ry estimated scf accuracy < 0.00014321 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.1 total cpu time spent up to now is 37.7 secs total energy = -1159.12140739 Ry Harris-Foulkes estimate = -1159.12141148 Ry estimated scf accuracy < 0.00001204 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.8 total cpu time spent up to now is 42.0 secs total energy = -1159.12140973 Ry Harris-Foulkes estimate = -1159.12141001 Ry estimated scf accuracy < 0.00000101 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 2.9 total cpu time spent up to now is 46.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0704 -39.0704 -39.0698 -39.0698 -34.8586 -34.8586 -34.7549 -34.7549 -34.7549 -34.7549 -34.4616 -34.4616 -34.4616 -34.4616 -34.4605 -34.4605 -25.5273 -25.5273 -25.5273 -25.5273 -25.5259 -25.5259 -25.5259 -25.5259 -12.6503 -12.6503 -12.6503 -12.6503 -12.5708 -12.5708 -12.1899 -12.1899 -12.1899 -12.1899 -11.8583 -11.8583 -10.6464 -10.6464 -10.6464 -10.6464 -10.6260 -10.6260 -10.5153 -10.5153 -10.1174 -10.1174 -10.1174 -10.1174 -9.9881 -9.9881 -9.9881 -9.9881 -9.8730 -9.8730 -9.2780 -9.2780 -9.2677 -9.2677 -9.2677 -9.2677 12.5750 12.5750 15.1976 15.1976 15.3029 15.3029 15.3029 15.3029 16.0752 16.0752 16.0752 16.0752 16.5082 16.5082 16.5175 16.5175 16.6426 16.6426 16.6426 16.6426 16.7779 16.7779 16.7779 16.7779 17.3841 17.3841 17.4364 17.4364 17.4364 17.4364 17.5027 17.5027 17.8922 17.8922 17.8993 17.8993 17.8993 17.8993 18.2011 18.2011 18.6651 18.6651 18.6651 18.6651 18.9068 18.9068 19.2192 19.2192 19.2192 19.2192 20.6681 20.6681 20.6681 20.6681 20.9442 20.9442 20.9442 20.9442 21.1894 21.1894 22.3430 22.3430 22.4055 22.4055 22.4055 22.4055 23.5001 23.5001 23.5001 23.5001 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 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 6647 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0706 -39.0706 -39.0698 -39.0698 -34.8431 -34.8431 -34.7630 -34.7630 -34.7337 -34.7337 -34.4926 -34.4926 -34.4616 -34.4616 -34.4610 -34.4610 -25.5274 -25.5274 -25.5266 -25.5266 -25.5261 -25.5261 -25.5253 -25.5253 -12.6456 -12.6456 -12.6167 -12.6167 -12.5157 -12.5157 -12.1982 -12.1982 -12.1682 -12.1682 -11.8875 -11.8875 -10.6419 -10.6419 -10.6357 -10.6357 -10.5875 -10.5875 -10.4680 -10.4680 -10.1776 -10.1776 -10.0980 -10.0980 -9.9782 -9.9782 -9.9754 -9.9754 -9.8883 -9.8883 -9.4585 -9.4585 -9.2768 -9.2768 -9.2697 -9.2697 12.8954 12.8954 14.8885 14.8885 15.2526 15.2526 15.5460 15.5460 15.8472 15.8472 15.9758 15.9758 16.2767 16.2767 16.4498 16.4498 16.6246 16.6246 16.8332 16.8332 16.8486 16.8486 16.9567 16.9567 17.1678 17.1678 17.5118 17.5118 17.5316 17.5316 17.6093 17.6093 17.7141 17.7141 17.9879 17.9879 18.0389 18.0389 18.5691 18.5691 18.7162 18.7162 18.7978 18.7978 18.9892 18.9892 19.2755 19.2755 19.4677 19.4677 20.3618 20.3618 20.7790 20.7790 20.8689 20.8689 20.9142 20.9142 21.1015 21.1015 22.4941 22.4941 22.5099 22.5099 22.9339 22.9339 23.1399 23.1400 23.1724 23.1724 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 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 6628 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0704 -39.0704 -39.0702 -39.0702 -34.8125 -34.8125 -34.7834 -34.7834 -34.6670 -34.6670 -34.5730 -34.5730 -34.4612 -34.4612 -34.4610 -34.4610 -25.5273 -25.5273 -25.5269 -25.5269 -25.5248 -25.5248 -25.5244 -25.5244 -12.6337 -12.6337 -12.6201 -12.6201 -12.3416 -12.3416 -12.2352 -12.2352 -12.0936 -12.0936 -11.9743 -11.9743 -10.6340 -10.6340 -10.6313 -10.6313 -10.4482 -10.4482 -10.3011 -10.3011 -10.2958 -10.2958 -10.0448 -10.0448 -10.0134 -10.0134 -9.9460 -9.9460 -9.9165 -9.9165 -9.8788 -9.8788 -9.2781 -9.2781 -9.2745 -9.2745 13.7122 13.7122 14.5254 14.5254 15.0699 15.0699 15.3680 15.3680 15.7760 15.7760 15.8072 15.8072 16.1484 16.1484 16.1743 16.1743 16.6562 16.6562 16.6753 16.6753 16.8132 16.8132 16.8783 16.8783 17.5293 17.5293 17.6265 17.6265 17.6305 17.6305 17.8165 17.8165 17.8957 17.8957 18.0501 18.0501 18.1078 18.1078 18.2448 18.2448 19.1355 19.1355 19.6259 19.6259 19.6873 19.6873 19.7258 19.7258 19.8732 19.8732 20.1982 20.1982 20.4641 20.4641 20.5340 20.5340 20.6750 20.6750 21.1836 21.1836 22.6764 22.6764 22.7348 22.7348 22.7403 22.7403 22.7752 22.7752 22.8663 22.8663 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 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 6657 PWs) bands (ev): -72.2473 -72.2473 -72.2472 -72.2472 -39.0707 -39.0707 -39.0699 -39.0699 -34.8280 -34.8280 -34.7540 -34.7540 -34.7286 -34.7286 -34.4963 -34.4963 -34.4896 -34.4896 -34.4611 -34.4611 -25.5272 -25.5272 -25.5262 -25.5262 -25.5259 -25.5259 -25.5250 -25.5250 -12.6312 -12.6312 -12.5500 -12.5500 -12.5013 -12.5013 -12.1926 -12.1926 -12.1632 -12.1632 -11.9149 -11.9149 -10.6486 -10.6486 -10.5866 -10.5866 -10.5661 -10.5661 -10.4360 -10.4360 -10.1856 -10.1856 -10.1231 -10.1231 -9.9781 -9.9781 -9.9657 -9.9657 -9.8955 -9.8955 -9.4691 -9.4691 -9.4522 -9.4522 -9.2740 -9.2740 13.2010 13.2010 14.8468 14.8468 15.2573 15.2573 15.5965 15.5965 15.6902 15.6902 15.8278 15.8278 16.2162 16.2162 16.3493 16.3493 16.5974 16.5974 16.6716 16.6716 16.9415 16.9415 17.0491 17.0491 17.1680 17.1680 17.3434 17.3434 17.6422 17.6422 17.6638 17.6638 17.8970 17.8970 18.1624 18.1624 18.4365 18.4365 18.6443 18.6443 18.7229 18.7229 18.8684 18.8684 19.0322 19.0322 19.2321 19.2321 19.6883 19.6883 20.4610 20.4610 20.6063 20.6063 20.7740 20.7740 20.9816 20.9816 21.2506 21.2506 22.3336 22.3336 22.7374 22.7374 22.7499 22.7499 22.9331 22.9331 23.2752 23.2752 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 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 6645 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0705 -39.0705 -39.0702 -39.0702 -34.8012 -34.8012 -34.7633 -34.7633 -34.6683 -34.6683 -34.5743 -34.5743 -34.4925 -34.4925 -34.4611 -34.4611 -25.5271 -25.5271 -25.5266 -25.5266 -25.5246 -25.5246 -25.5242 -25.5242 -12.6274 -12.6274 -12.5293 -12.5293 -12.3365 -12.3365 -12.2244 -12.2244 -12.1043 -12.1043 -11.9958 -11.9958 -10.6475 -10.6475 -10.5622 -10.5622 -10.4219 -10.4219 -10.2973 -10.2973 -10.2796 -10.2796 -10.0910 -10.0910 -10.0104 -10.0104 -9.9666 -9.9666 -9.9046 -9.9046 -9.8688 -9.8688 -9.4629 -9.4629 -9.2763 -9.2763 13.9664 13.9664 14.6521 14.6521 15.1860 15.1860 15.3640 15.3640 15.5695 15.5695 15.7921 15.7921 16.0867 16.0867 16.1694 16.1694 16.4366 16.4366 16.6723 16.6723 16.7418 16.7418 17.0561 17.0561 17.1690 17.1690 17.4582 17.4582 17.6935 17.6935 17.9474 17.9474 18.1937 18.1937 18.3346 18.3346 18.4176 18.4176 18.6515 18.6515 18.8378 18.8378 19.2952 19.2952 19.5092 19.5092 19.9867 19.9867 20.0969 20.0969 20.3924 20.3924 20.4743 20.4743 20.6901 20.6901 20.7676 20.7676 21.4769 21.4769 22.2392 22.2392 22.2734 22.2734 22.4777 22.4777 22.7788 22.7789 23.0725 23.0725 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 0.9722 0.9722 0.0105 0.0105 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 ( 6618 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0705 -39.0705 -39.0703 -39.0703 -34.7922 -34.7922 -34.7032 -34.7032 -34.6589 -34.6589 -34.5868 -34.5868 -34.5617 -34.5617 -34.4607 -34.4607 -25.5269 -25.5269 -25.5264 -25.5264 -25.5238 -25.5238 -25.5233 -25.5233 -12.6266 -12.6266 -12.3583 -12.3583 -12.3024 -12.3024 -12.2089 -12.2089 -12.1230 -12.1230 -12.0597 -12.0597 -10.6476 -10.6476 -10.3915 -10.3915 -10.3389 -10.3389 -10.2893 -10.2893 -10.2453 -10.2453 -10.1543 -10.1543 -10.0274 -10.0274 -10.0066 -10.0066 -9.9275 -9.9275 -9.8720 -9.8720 -9.8209 -9.8209 -9.2790 -9.2790 14.5561 14.5561 14.8713 14.8713 15.1391 15.1391 15.2277 15.2277 15.5053 15.5053 15.6756 15.6756 16.0869 16.0869 16.2116 16.2116 16.2759 16.2759 16.6569 16.6569 16.7311 16.7311 16.8293 16.8293 16.9258 16.9258 17.3020 17.3020 17.9844 17.9844 18.0630 18.0630 18.1369 18.1369 18.5833 18.5833 18.8385 18.8385 18.8623 18.8623 19.0548 19.0548 19.4748 19.4748 19.7938 19.7938 20.0471 20.0471 20.1091 20.1091 20.3374 20.3374 20.6338 20.6338 20.7921 20.7921 21.5140 21.5140 21.8264 21.8264 22.0624 22.0624 22.1870 22.1870 22.2671 22.2671 22.3656 22.3656 22.5597 22.5597 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 0.2913 0.2913 0.0043 0.0043 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 ( 6625 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0704 -39.0704 -39.0701 -39.0701 -34.8102 -34.8102 -34.7353 -34.7353 -34.7345 -34.7345 -34.4959 -34.4959 -34.4953 -34.4953 -34.4876 -34.4876 -25.5266 -25.5266 -25.5259 -25.5259 -25.5256 -25.5256 -25.5249 -25.5249 -12.5483 -12.5483 -12.5435 -12.5435 -12.4936 -12.4936 -12.1842 -12.1842 -12.1632 -12.1632 -11.9403 -11.9403 -10.6318 -10.6318 -10.5554 -10.5554 -10.5480 -10.5480 -10.4104 -10.4104 -10.1821 -10.1821 -10.1437 -10.1437 -10.0021 -10.0021 -9.9414 -9.9414 -9.9058 -9.9058 -9.4947 -9.4947 -9.4582 -9.4582 -9.4322 -9.4322 13.4922 13.4922 14.8649 14.8649 15.4510 15.4510 15.4557 15.4557 15.6016 15.6016 15.7147 15.7147 16.1583 16.1583 16.3094 16.3094 16.3670 16.3670 16.5857 16.5857 16.9107 16.9107 17.0687 17.0687 17.2204 17.2204 17.4770 17.4770 17.5010 17.5010 18.0448 18.0448 18.1376 18.1376 18.3761 18.3761 18.5165 18.5165 18.6997 18.6997 18.7573 18.7573 18.9310 18.9310 19.0206 19.0206 19.0890 19.0890 19.9831 19.9831 20.5383 20.5383 20.5954 20.5954 20.8530 20.8530 21.0680 21.0680 21.2175 21.2175 22.2484 22.2484 22.2977 22.2977 22.5409 22.5409 23.3200 23.3200 23.3264 23.3265 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 0.9785 0.9785 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 ( 6625 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0704 -39.0704 -39.0703 -39.0703 -34.7789 -34.7789 -34.7528 -34.7528 -34.6700 -34.6700 -34.5751 -34.5751 -34.4940 -34.4940 -34.4915 -34.4915 -25.5265 -25.5265 -25.5261 -25.5261 -25.5245 -25.5245 -25.5241 -25.5241 -12.5370 -12.5370 -12.5214 -12.5214 -12.3322 -12.3322 -12.2159 -12.2159 -12.1141 -12.1141 -12.0155 -12.0155 -10.6211 -10.6211 -10.5334 -10.5334 -10.3986 -10.3986 -10.2938 -10.2938 -10.2648 -10.2648 -10.1049 -10.1049 -10.0352 -10.0352 -9.9570 -9.9570 -9.9124 -9.9124 -9.8700 -9.8700 -9.4878 -9.4878 -9.4369 -9.4369 14.2076 14.2076 14.7872 14.7872 15.2678 15.2678 15.3857 15.3857 15.5765 15.5765 15.7728 15.7728 15.9295 15.9295 16.0972 16.0972 16.3518 16.3518 16.5485 16.5485 16.7302 16.7302 16.7441 16.7441 17.3544 17.3544 17.7224 17.7224 17.8878 17.8878 18.0285 18.0285 18.1632 18.1632 18.4379 18.4379 18.6330 18.6330 18.7190 18.7190 18.9162 18.9162 18.9784 18.9784 19.7064 19.7064 19.8748 19.8748 20.2427 20.2427 20.5301 20.5301 20.6804 20.6804 20.7662 20.7662 21.0294 21.0294 21.3474 21.3474 21.8654 21.8654 22.0840 22.0840 22.6158 22.6158 22.8427 22.8427 23.0486 23.0486 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 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 6632 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0706 -39.0706 -39.0704 -39.0704 -34.7622 -34.7622 -34.6977 -34.6977 -34.6624 -34.6624 -34.5855 -34.5855 -34.5652 -34.5652 -34.4932 -34.4932 -25.5261 -25.5261 -25.5257 -25.5257 -25.5239 -25.5239 -25.5236 -25.5236 -12.5285 -12.5285 -12.3485 -12.3485 -12.3056 -12.3056 -12.2058 -12.2058 -12.1340 -12.1340 -12.0743 -12.0743 -10.5982 -10.5982 -10.3842 -10.3842 -10.3257 -10.3257 -10.2774 -10.2774 -10.2481 -10.2481 -10.1341 -10.1341 -10.0582 -10.0582 -9.9800 -9.9800 -9.9437 -9.9437 -9.8927 -9.8927 -9.8255 -9.8255 -9.4611 -9.4611 14.7589 14.7589 15.0281 15.0281 15.2208 15.2208 15.3051 15.3051 15.5241 15.5241 15.7304 15.7304 15.8974 15.8974 16.0120 16.0120 16.2827 16.2827 16.5350 16.5350 16.5971 16.5971 16.7118 16.7118 17.1960 17.1960 17.5487 17.5487 17.9858 17.9858 18.2859 18.2859 18.3893 18.3893 18.5671 18.5671 18.6619 18.6619 18.8595 18.8595 19.1946 19.1946 19.3852 19.3852 19.5670 19.5670 20.1221 20.1221 20.4185 20.4185 20.5980 20.5980 20.7930 20.7930 20.9038 20.9038 21.3640 21.3640 21.4662 21.4662 21.8430 21.8430 22.2110 22.2110 22.4944 22.4944 22.5376 22.5376 22.7708 22.7709 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 0.0017 0.0017 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 ( 6647 PWs) bands (ev): -72.2472 -72.2472 -72.2472 -72.2472 -39.0707 -39.0707 -39.0705 -39.0705 -34.6937 -34.6937 -34.6738 -34.6738 -34.6721 -34.6721 -34.5810 -34.5810 -34.5799 -34.5799 -34.5696 -34.5696 -25.5248 -25.5248 -25.5248 -25.5248 -25.5239 -25.5239 -25.5238 -25.5238 -12.3346 -12.3346 -12.3227 -12.3227 -12.3090 -12.3090 -12.1956 -12.1956 -12.1677 -12.1677 -12.1261 -12.1261 -10.4652 -10.4652 -10.3373 -10.3373 -10.2749 -10.2749 -10.2658 -10.2658 -10.2438 -10.2438 -10.1003 -10.1003 -10.0790 -10.0790 -9.9989 -9.9989 -9.9660 -9.9660 -9.9492 -9.9492 -9.8480 -9.8480 -9.8146 -9.8146 15.1909 15.1909 15.3075 15.3075 15.3450 15.3450 15.3866 15.3866 15.5571 15.5571 15.5733 15.5733 15.7893 15.7893 15.9557 15.9557 16.2109 16.2109 16.3098 16.3098 16.4362 16.4362 16.5413 16.5413 17.7980 17.7980 17.9262 17.9262 18.0492 18.0492 18.2178 18.2178 18.3238 18.3238 18.4434 18.4434 18.9463 18.9463 19.0144 19.0144 19.0631 19.0631 19.4819 19.4819 19.7552 19.7552 19.7690 19.7690 20.4739 20.4739 20.6623 20.6623 21.0987 21.0987 21.4826 21.4826 21.5748 21.5748 21.6247 21.6247 22.0629 22.0629 22.1363 22.1363 22.6304 22.6304 22.6430 22.6430 22.6857 22.6857 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 0.0000 0.0000 the Fermi energy is 20.0350 ev ! total energy = -1159.12140989 Ry Harris-Foulkes estimate = -1159.12140990 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.14251704 Ry hartree contribution = 159.75517005 Ry xc contribution = -188.01922922 Ry ewald contribution = -938.71462326 Ry smearing contrib. (-TS) = -0.00021043 Ry convergence has been achieved in 8 iterations Writing output data file Nb3Ir.save init_run : 2.00s CPU 2.08s WALL ( 1 calls) electrons : 41.67s CPU 42.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 1.73s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.40s CPU 35.78s WALL ( 9 calls) sum_band : 5.23s CPU 5.31s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.03s CPU 1.07s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 190 calls) cegterg : 34.04s CPU 34.37s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.88s WALL ( 90 calls) addusdens : 0.52s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 18.69s CPU 18.95s WALL ( 387 calls) s_psi : 2.98s CPU 2.94s WALL ( 387 calls) g_psi : 0.04s CPU 0.04s WALL ( 287 calls) cdiaghg : 9.44s CPU 9.63s WALL ( 367 calls) cegterg:over : 1.50s CPU 1.45s WALL ( 287 calls) cegterg:upda : 1.12s CPU 1.15s WALL ( 287 calls) cegterg:last : 0.50s CPU 0.49s WALL ( 90 calls) cdiaghg:chol : 0.52s CPU 0.60s WALL ( 367 calls) cdiaghg:inve : 0.48s CPU 0.44s WALL ( 367 calls) cdiaghg:para : 0.84s CPU 0.82s WALL ( 734 calls) Called by h_psi: h_psi:vloc : 14.47s CPU 14.67s WALL ( 387 calls) h_psi:vnl : 4.14s CPU 4.20s WALL ( 387 calls) add_vuspsi : 2.25s CPU 2.31s WALL ( 387 calls) General routines calbec : 2.61s CPU 2.62s WALL ( 477 calls) fft : 0.08s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 16.22s CPU 16.42s WALL ( 148888 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.98s CPU 6.14s WALL ( 149233 calls) PWSCF : 47.11s CPU 48.50s WALL This run was terminated on: 19:59: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=