Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:14 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 38 27 8 1068 635 106 Max 39 28 9 1071 648 111 Sum 1369 973 293 38497 23031 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.3567 a.u. unit-cell volume = 398.1527 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 7.356703 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 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 23031 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 172, 76) NL pseudopotentials 0.18 Mb ( 86, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1070) G-vector shells 0.00 Mb ( 275) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 172, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 63.99822, renormalised to 64.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.5 total cpu time spent up to now is 6.9 secs total energy = -793.98346668 Ry Harris-Foulkes estimate = -794.06445496 Ry estimated scf accuracy < 0.13232348 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.5 secs total energy = -794.01127306 Ry Harris-Foulkes estimate = -794.02553670 Ry estimated scf accuracy < 0.02187266 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 2.9 total cpu time spent up to now is 12.0 secs total energy = -794.01180787 Ry Harris-Foulkes estimate = -794.02443466 Ry estimated scf accuracy < 0.04466994 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 2.4 total cpu time spent up to now is 14.0 secs total energy = -794.01852562 Ry Harris-Foulkes estimate = -794.01883883 Ry estimated scf accuracy < 0.00132320 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 2.2 total cpu time spent up to now is 16.0 secs total energy = -794.01868694 Ry Harris-Foulkes estimate = -794.01869183 Ry estimated scf accuracy < 0.00001486 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.2 total cpu time spent up to now is 18.5 secs total energy = -794.01869150 Ry Harris-Foulkes estimate = -794.01869194 Ry estimated scf accuracy < 0.00000092 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.3 total cpu time spent up to now is 20.8 secs total energy = -794.01869172 Ry Harris-Foulkes estimate = -794.01869175 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -68.0633 -68.0633 -68.0085 -68.0085 -68.0085 -68.0085 -34.9284 -34.9284 -34.9284 -34.9284 -34.7713 -34.7713 -31.1262 -31.1262 -21.6482 -21.6482 -21.5033 -21.5033 -21.5033 -21.5033 -21.3151 -21.3151 -21.0948 -21.0948 -21.0948 -21.0948 -8.6613 -8.6613 -6.5522 -6.5522 -6.5522 -6.5522 14.3724 14.3724 17.1034 17.1034 17.1034 17.1034 17.3256 17.3256 17.6625 17.6625 17.8038 17.8038 17.8038 17.8038 21.0063 21.0063 21.0063 21.0063 21.6778 21.6778 23.8880 23.8880 23.8880 23.8880 25.2361 25.2361 25.5605 25.5605 25.9310 25.9310 25.9310 25.9310 26.2563 26.2563 26.2563 26.2563 27.0498 27.0498 27.3990 27.3990 27.3990 27.3990 28.4377 28.4377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 ( 2894 PWs) bands (ev): -68.0600 -68.0600 -68.0116 -68.0116 -68.0083 -68.0083 -34.9280 -34.9280 -34.9190 -34.9190 -34.7811 -34.7811 -31.1250 -31.1250 -21.6242 -21.6242 -21.4943 -21.4943 -21.4868 -21.4868 -21.3207 -21.3207 -21.1293 -21.1293 -21.1076 -21.1076 -8.6697 -8.6697 -6.5714 -6.5714 -6.5568 -6.5568 14.7736 14.7736 17.3256 17.3256 17.4222 17.4222 17.5858 17.5858 17.8845 17.8845 18.0350 18.0350 18.0864 18.0864 20.8304 20.8304 21.1853 21.1853 21.7756 21.7756 23.5399 23.5399 23.8239 23.8239 23.9686 23.9686 24.0953 24.0953 24.8425 24.8425 25.0595 25.0595 25.8958 25.8958 26.5648 26.5648 26.6786 26.6786 27.0894 27.0894 27.0908 27.0908 28.4216 28.4216 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 0.0000 0.0000 0.0000 0.0000 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 0.3333 ( 2862 PWs) bands (ev): -68.0515 -68.0515 -68.0199 -68.0199 -68.0083 -68.0083 -34.9280 -34.9280 -34.8954 -34.8954 -34.8058 -34.8058 -31.1235 -31.1235 -21.5801 -21.5801 -21.4495 -21.4495 -21.4441 -21.4441 -21.3410 -21.3410 -21.2213 -21.2213 -21.1344 -21.1344 -8.6868 -8.6868 -6.6095 -6.6095 -6.5660 -6.5660 15.8565 15.8565 17.7232 17.7232 18.2190 18.2190 18.2358 18.2358 18.4193 18.4193 18.8079 18.8079 18.9067 18.9067 20.2179 20.2179 21.4599 21.4599 21.7190 21.7190 21.9949 21.9949 22.5169 22.5169 22.8049 22.8049 22.9420 22.9420 23.5520 23.5520 24.2428 24.2428 25.2884 25.2884 25.5047 25.5047 25.7929 25.7929 26.1240 26.1240 26.4909 26.4909 28.3824 28.3824 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 0.9987 0.9987 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 0.0000-0.5000 ( 2874 PWs) bands (ev): -68.0448 -68.0448 -68.0266 -68.0266 -68.0083 -68.0083 -34.9282 -34.9282 -34.8761 -34.8761 -34.8261 -34.8261 -31.1231 -31.1231 -21.5644 -21.5644 -21.4046 -21.4046 -21.3687 -21.3687 -21.3640 -21.3640 -21.3244 -21.3244 -21.1485 -21.1485 -8.6954 -8.6954 -6.6285 -6.6285 -6.5707 -6.5707 16.8624 16.8624 17.6491 17.6491 18.6399 18.6399 18.8289 18.8289 18.8564 18.8564 19.6645 19.6645 19.8869 19.8869 20.1149 20.1149 20.2638 20.2638 20.3649 20.3649 21.3280 21.3280 22.1253 22.1253 22.7161 22.7161 22.7452 22.7452 22.9344 22.9344 24.3874 24.3874 24.4758 24.4758 24.6253 24.6253 25.3843 25.3843 25.9218 25.9218 26.2358 26.2358 28.3658 28.3658 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 0.0183 0.0183 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 0.1667 0.1667 ( 2903 PWs) bands (ev): -68.0569 -68.0569 -68.0130 -68.0130 -68.0101 -68.0101 -34.9234 -34.9234 -34.9156 -34.9156 -34.7901 -34.7901 -31.1246 -31.1246 -21.6041 -21.6041 -21.4932 -21.4932 -21.4698 -21.4698 -21.3200 -21.3200 -21.1641 -21.1641 -21.1157 -21.1157 -8.6762 -8.6762 -6.5822 -6.5822 -6.5655 -6.5655 15.1489 15.1489 17.5934 17.5934 17.6438 17.6438 17.8062 17.8062 18.1222 18.1222 18.2425 18.2425 18.3961 18.3961 20.7368 20.7368 21.2479 21.2479 21.8792 21.8792 22.7626 22.7626 23.2278 23.2278 23.4350 23.4350 23.7535 23.7535 24.3633 24.3633 24.6226 24.6226 25.3837 25.3837 26.3498 26.3498 26.4850 26.4850 26.9175 26.9175 27.6687 27.6687 27.7693 27.7693 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 0.0989 0.0989 0.0000 0.0000 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 0.1667 0.3333 ( 2899 PWs) bands (ev): -68.0490 -68.0490 -68.0202 -68.0202 -68.0107 -68.0107 -34.9216 -34.9216 -34.8952 -34.8952 -34.8139 -34.8139 -31.1235 -31.1235 -21.5662 -21.5662 -21.4702 -21.4702 -21.4330 -21.4330 -21.3192 -21.3192 -21.2417 -21.2417 -21.1446 -21.1446 -8.6893 -8.6893 -6.6111 -6.6111 -6.5754 -6.5754 16.1670 16.1670 18.0302 18.0302 18.3040 18.3040 18.4642 18.4642 18.6154 18.6154 18.9607 18.9607 19.1715 19.1715 20.2603 20.2603 21.0601 21.0601 21.4087 21.4087 21.6679 21.6679 22.1687 22.1687 22.5490 22.5490 23.0254 23.0254 23.6789 23.6789 24.0078 24.0078 24.8902 24.8902 25.4822 25.4822 25.9339 25.9339 26.1168 26.1168 26.9658 26.9658 27.5063 27.5063 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 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 0.1667-0.5000 ( 2896 PWs) bands (ev): -68.0425 -68.0425 -68.0266 -68.0266 -68.0107 -68.0107 -34.9215 -34.9215 -34.8768 -34.8768 -34.8333 -34.8333 -31.1229 -31.1229 -21.5525 -21.5525 -21.4474 -21.4474 -21.3678 -21.3678 -21.3605 -21.3605 -21.2866 -21.2866 -21.1639 -21.1639 -8.6958 -8.6958 -6.6263 -6.6263 -6.5795 -6.5795 17.1485 17.1485 17.9100 17.9100 18.8666 18.8666 18.9782 18.9782 19.0664 19.0664 19.7360 19.7360 19.8194 19.8194 19.9999 19.9999 20.1055 20.1055 20.3454 20.3454 21.0945 21.0945 21.6450 21.6450 22.7955 22.7955 22.8667 22.8667 23.1701 23.1701 23.5893 23.5893 24.3132 24.3132 25.5189 25.5189 25.6476 25.6476 25.6695 25.6695 26.3140 26.3140 27.4897 27.4897 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 0.8137 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2904 PWs) bands (ev): -68.0421 -68.0421 -68.0220 -68.0220 -68.0157 -68.0157 -34.9075 -34.9075 -34.8908 -34.8908 -34.8341 -34.8341 -31.1226 -31.1226 -21.5364 -21.5364 -21.4894 -21.4894 -21.4152 -21.4152 -21.2999 -21.2999 -21.2708 -21.2708 -21.1709 -21.1709 -8.6942 -8.6942 -6.6177 -6.6177 -6.5903 -6.5903 17.0058 17.0058 18.5783 18.5783 18.7974 18.7974 19.0126 19.0126 19.0989 19.0989 19.3492 19.3492 19.7342 19.7342 20.0157 20.0157 20.2478 20.2478 20.8044 20.8044 21.3488 21.3488 21.4952 21.4952 22.4799 22.4799 22.6965 22.6965 23.1151 23.1151 23.7135 23.7135 24.1908 24.1908 25.6358 25.6358 25.7776 25.7776 25.9994 25.9994 26.2072 26.2072 27.5924 27.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2890 PWs) bands (ev): -68.0357 -68.0357 -68.0266 -68.0266 -68.0174 -68.0174 -34.9031 -34.9031 -34.8779 -34.8779 -34.8520 -34.8520 -31.1220 -31.1220 -21.5245 -21.5245 -21.4924 -21.4924 -21.3752 -21.3752 -21.3597 -21.3597 -21.2381 -21.2381 -21.1964 -21.1964 -8.6967 -8.6967 -6.6238 -6.6238 -6.5948 -6.5948 17.8848 17.8848 18.4105 18.4105 19.2108 19.2108 19.3376 19.3376 19.4059 19.4059 19.6251 19.6251 19.8442 19.8442 20.0936 20.0936 20.2148 20.2148 20.3352 20.3352 20.8209 20.8209 21.1729 21.1729 22.6032 22.6032 22.6668 22.6668 22.8399 22.8399 23.1311 23.1311 23.6918 23.6918 25.3055 25.3055 25.3816 25.3816 25.9725 25.9725 26.8244 26.8244 26.9915 26.9915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2864 PWs) bands (ev): -68.0265 -68.0265 -68.0265 -68.0265 -68.0265 -68.0265 -34.8798 -34.8798 -34.8768 -34.8768 -34.8767 -34.8767 -31.1213 -31.1213 -21.5091 -21.5091 -21.5066 -21.5066 -21.3796 -21.3796 -21.3614 -21.3614 -21.2195 -21.2195 -21.2134 -21.2134 -8.6971 -8.6971 -6.6250 -6.6250 -6.5997 -6.5997 18.5263 18.5263 18.6084 18.6084 18.8146 18.8146 19.6050 19.6050 19.6120 19.6120 19.9591 19.9591 19.9970 19.9970 20.1019 20.1019 20.3376 20.3376 20.4102 20.4102 20.6597 20.6597 21.5332 21.5332 22.1551 22.1551 22.2017 22.2017 22.2041 22.2041 23.1928 23.1928 23.3285 23.3285 25.0785 25.0785 25.2234 25.2234 25.2834 25.2834 27.3589 27.3589 27.4120 27.4120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2905 PWs) bands (ev): -68.0540 -68.0540 -68.0129 -68.0129 -68.0129 -68.0129 -34.9159 -34.9159 -34.9155 -34.9155 -34.7986 -34.7986 -31.1241 -31.1241 -21.5904 -21.5904 -21.4964 -21.4964 -21.4524 -21.4524 -21.3141 -21.3141 -21.1991 -21.1991 -21.1185 -21.1185 -8.6808 -8.6808 -6.5908 -6.5908 -6.5721 -6.5721 15.4817 15.4817 17.7334 17.7334 17.8507 17.8507 17.9650 17.9650 18.4354 18.4354 18.5419 18.5419 18.6355 18.6355 20.6836 20.6836 21.2690 21.2690 21.9588 21.9588 22.2655 22.2655 22.3969 22.3969 23.4066 23.4066 23.6846 23.6846 23.7294 23.7294 23.9796 23.9796 25.5053 25.5053 25.8995 25.8995 26.0890 26.0890 26.8014 26.8014 27.4289 27.4289 29.0962 29.0962 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 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 = 0.1667 0.1667 0.3333 ( 2873 PWs) bands (ev): -68.0466 -68.0466 -68.0203 -68.0203 -68.0128 -68.0128 -34.9156 -34.9156 -34.8949 -34.8949 -34.8207 -34.8207 -31.1228 -31.1228 -21.5643 -21.5643 -21.4876 -21.4876 -21.4177 -21.4177 -21.3038 -21.3038 -21.2626 -21.2626 -21.1422 -21.1422 -8.6898 -8.6898 -6.6119 -6.6119 -6.5809 -6.5809 16.3791 16.3791 18.0721 18.0721 18.3963 18.3963 18.4811 18.4811 18.9648 18.9648 19.2076 19.2076 19.3725 19.3725 20.3598 20.3598 20.9668 20.9668 21.1066 21.1066 21.4269 21.4269 22.1269 22.1269 22.3838 22.3838 23.1618 23.1618 23.3304 23.3304 23.5000 23.5000 25.0770 25.0770 25.3121 25.3121 25.7465 25.7465 26.5209 26.5209 27.0257 27.0257 27.5932 27.5932 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 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 = 0.1667 0.1667-0.5000 ( 2880 PWs) bands (ev): -68.0403 -68.0403 -68.0266 -68.0266 -68.0128 -68.0128 -34.9157 -34.9157 -34.8772 -34.8772 -34.8392 -34.8392 -31.1224 -31.1224 -21.5545 -21.5545 -21.4743 -21.4743 -21.3652 -21.3652 -21.3622 -21.3622 -21.2617 -21.2617 -21.1642 -21.1642 -8.6944 -8.6944 -6.6233 -6.6233 -6.5845 -6.5845 17.2409 17.2409 17.9112 17.9112 19.0655 19.0655 19.2627 19.2627 19.2876 19.2876 19.3165 19.3165 19.3592 19.3592 20.1197 20.1197 20.5491 20.5491 20.6764 20.6764 21.1420 21.1420 21.6010 21.6010 22.4375 22.4375 22.6733 22.6733 22.8896 22.8896 23.4764 23.4764 24.9896 24.9896 25.2616 25.2616 25.7314 25.7314 26.1206 26.1206 26.2190 26.2190 27.1493 27.1493 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 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 = 0.1667 0.3333 0.3333 ( 2895 PWs) bands (ev): -68.0403 -68.0403 -68.0220 -68.0220 -68.0174 -68.0174 -34.9030 -34.9030 -34.8909 -34.8909 -34.8391 -34.8391 -31.1222 -31.1222 -21.5590 -21.5590 -21.5076 -21.5076 -21.3972 -21.3972 -21.3217 -21.3217 -21.2494 -21.2494 -21.1511 -21.1511 -8.6910 -8.6910 -6.6153 -6.6153 -6.5904 -6.5904 16.9403 16.9403 18.2253 18.2253 18.4185 18.4185 18.6698 18.6698 19.6180 19.6180 19.6825 19.6825 19.8806 19.8806 20.3525 20.3525 20.5832 20.5832 20.9716 20.9716 21.3372 21.3372 21.9154 21.9154 22.1134 22.1134 22.4635 22.4635 22.9212 22.9212 23.2198 23.2198 24.7076 24.7076 25.4143 25.4143 25.8435 25.8435 26.2726 26.2726 26.9228 26.9228 27.8703 27.8703 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 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 = 0.1667 0.3333-0.5000 ( 2888 PWs) bands (ev): -68.0345 -68.0345 -68.0266 -68.0266 -68.0186 -68.0186 -34.8999 -34.8999 -34.8781 -34.8781 -34.8557 -34.8557 -31.1216 -31.1216 -21.5556 -21.5556 -21.5150 -21.5150 -21.3707 -21.3707 -21.3629 -21.3629 -21.2173 -21.2173 -21.1683 -21.1683 -8.6915 -8.6915 -6.6181 -6.6181 -6.5939 -6.5939 17.5043 17.5043 17.9177 17.9177 18.5115 18.5115 18.8835 18.8835 19.6844 19.6844 19.8296 19.8296 20.1222 20.1222 20.5489 20.5489 20.8005 20.8005 21.0397 21.0397 21.2630 21.2630 21.5798 21.5798 22.0634 22.0634 22.3004 22.3004 22.4124 22.4124 23.0862 23.0862 24.4654 24.4654 25.5549 25.5549 25.7354 25.7354 26.4601 26.4601 26.7802 26.7802 26.9248 26.9248 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2904 PWs) bands (ev): -68.0266 -68.0266 -68.0266 -68.0266 -68.0266 -68.0266 -34.8798 -34.8798 -34.8776 -34.8776 -34.8772 -34.8772 -31.1214 -31.1214 -21.5509 -21.5509 -21.5368 -21.5368 -21.3727 -21.3727 -21.3652 -21.3652 -21.1854 -21.1854 -21.1827 -21.1827 -8.6902 -8.6902 -6.6166 -6.6166 -6.5976 -6.5976 17.8499 17.8499 17.9517 17.9517 17.9606 17.9606 18.7480 18.7480 20.0504 20.0504 20.1489 20.1489 20.5577 20.5577 20.8047 20.8047 20.9156 20.9156 21.3075 21.3075 21.3537 21.3537 21.6498 21.6498 21.9214 21.9214 22.0296 22.0296 22.1693 22.1693 22.6810 22.6810 24.0375 24.0375 25.6209 25.6209 25.7557 25.7557 25.8732 25.8732 27.1997 27.1997 27.2951 27.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2905 PWs) bands (ev): -68.0358 -68.0358 -68.0219 -68.0219 -68.0219 -68.0219 -34.8910 -34.8910 -34.8908 -34.8908 -34.8528 -34.8528 -31.1215 -31.1215 -21.5883 -21.5883 -21.5426 -21.5426 -21.3806 -21.3806 -21.3503 -21.3503 -21.2000 -21.2000 -21.1315 -21.1315 -8.6845 -8.6845 -6.6098 -6.6098 -6.5915 -6.5915 16.9471 16.9471 17.7493 17.7493 17.8718 17.8718 18.3810 18.3810 19.9713 19.9713 20.0277 20.0277 20.2887 20.2887 21.0657 21.0657 21.1321 21.1321 21.3842 21.3842 21.6336 21.6336 21.7833 21.7833 22.0101 22.0101 22.4811 22.4811 22.5298 22.5298 22.9052 22.9052 25.3750 25.3750 25.5529 25.5529 25.7023 25.7023 26.6064 26.6064 27.2347 27.2347 28.6198 28.6198 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 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 = 0.3333 0.3333-0.5000 ( 2922 PWs) bands (ev): -68.0311 -68.0311 -68.0266 -68.0266 -68.0220 -68.0220 -34.8913 -34.8913 -34.8787 -34.8787 -34.8657 -34.8657 -31.1214 -31.1214 -21.5972 -21.5972 -21.5620 -21.5620 -21.3704 -21.3704 -21.3667 -21.3667 -21.1672 -21.1672 -21.1335 -21.1335 -8.6813 -8.6813 -6.6063 -6.6063 -6.5929 -6.5929 17.1336 17.1336 17.3697 17.3697 17.6581 17.6581 18.2637 18.2637 20.0740 20.0740 20.1176 20.1176 20.7305 20.7305 21.0227 21.0227 21.3105 21.3105 21.4634 21.4634 21.8117 21.8117 21.9221 21.9221 22.0754 22.0754 22.4378 22.4378 22.6722 22.6722 23.0535 23.0535 25.1973 25.1973 25.9978 25.9978 26.2382 26.2382 26.3393 26.3393 26.9219 26.9219 27.3091 27.3091 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 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 = 0.3333-0.5000-0.5000 ( 2916 PWs) bands (ev): -68.0265 -68.0265 -68.0265 -68.0265 -68.0265 -68.0265 -34.8794 -34.8794 -34.8787 -34.8787 -34.8781 -34.8781 -31.1210 -31.1210 -21.6121 -21.6121 -21.5853 -21.5853 -21.3703 -21.3703 -21.3695 -21.3695 -21.1319 -21.1319 -21.1315 -21.1315 -8.6761 -8.6761 -6.5995 -6.5995 -6.5932 -6.5932 17.1016 17.1016 17.2035 17.2035 17.2132 17.2132 18.0352 18.0352 20.2097 20.2097 20.2735 20.2735 20.9291 20.9291 21.0248 21.0248 21.2295 21.2295 21.4812 21.4812 21.7540 21.7540 22.0516 22.0516 22.5888 22.5888 23.0430 23.0430 23.0454 23.0454 23.6378 23.6378 24.9671 24.9671 26.1402 26.1402 26.2034 26.2034 26.6115 26.6115 26.9960 26.9960 27.1157 27.1157 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 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 =-0.5000-0.5000-0.5000 ( 2872 PWs) bands (ev): -68.0264 -68.0264 -68.0264 -68.0264 -68.0264 -68.0264 -34.8790 -34.8790 -34.8790 -34.8790 -34.8782 -34.8782 -31.1201 -31.1201 -21.6373 -21.6373 -21.6058 -21.6058 -21.3709 -21.3709 -21.3709 -21.3709 -21.1093 -21.1093 -21.1093 -21.1093 -8.6690 -8.6690 -6.5909 -6.5909 -6.5909 -6.5909 16.8327 16.8327 16.9374 16.9374 16.9374 16.9374 17.7854 17.7854 20.2471 20.2471 20.2471 20.2471 21.0314 21.0314 21.0763 21.0763 21.0763 21.0763 21.4909 21.4909 21.8698 21.8698 21.8698 21.8698 23.5912 23.5912 24.2141 24.2141 24.2141 24.2141 24.9215 24.9215 25.0906 25.0906 25.4986 25.4986 25.4986 25.4986 26.4660 26.4660 27.3003 27.3003 27.3003 27.3003 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 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 24.3332 ev ! total energy = -794.01869173 Ry Harris-Foulkes estimate = -794.01869173 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.04415547 Ry hartree contribution = 105.29083886 Ry xc contribution = -133.40765981 Ry ewald contribution = -641.85762272 Ry smearing contrib. (-TS) = -0.00009258 Ry convergence has been achieved in 8 iterations Writing output data file NbIr3.save init_run : 0.78s CPU 0.84s WALL ( 1 calls) electrons : 19.50s CPU 19.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.62s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.26s CPU 16.63s WALL ( 9 calls) sum_band : 2.74s CPU 2.78s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.50s CPU 0.51s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 380 calls) cegterg : 15.62s CPU 15.93s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.79s WALL ( 180 calls) addusdens : 0.23s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 8.42s CPU 8.69s WALL ( 653 calls) s_psi : 0.98s CPU 1.02s WALL ( 653 calls) g_psi : 0.03s CPU 0.02s WALL ( 453 calls) cdiaghg : 5.22s CPU 5.14s WALL ( 613 calls) cegterg:over : 0.60s CPU 0.59s WALL ( 453 calls) cegterg:upda : 0.35s CPU 0.38s WALL ( 453 calls) cegterg:last : 0.13s CPU 0.18s WALL ( 180 calls) cdiaghg:chol : 0.32s CPU 0.30s WALL ( 613 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 613 calls) cdiaghg:para : 0.26s CPU 0.34s WALL ( 1226 calls) Called by h_psi: h_psi:vloc : 6.62s CPU 6.89s WALL ( 653 calls) h_psi:vnl : 1.78s CPU 1.77s WALL ( 653 calls) add_vuspsi : 1.00s CPU 0.97s WALL ( 653 calls) General routines calbec : 0.99s CPU 1.04s WALL ( 833 calls) fft : 0.04s CPU 0.06s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 7.27s CPU 7.66s WALL ( 167692 calls) interpolate : 0.02s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 3.96s CPU 4.04s WALL ( 168037 calls) PWSCF : 23.15s CPU 24.45s WALL This run was terminated on: 19:57:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=