Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:11 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 73 26 7 2878 600 93 Max 75 27 8 2882 611 96 Sum 2669 949 277 103719 21823 3431 bravais-lattice index = 14 lattice parameter (alat) = 7.2036 a.u. unit-cell volume = 373.8137 (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 = 646.0000 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)= 7.203635 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 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 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Ir 17.00 192.21700 Ir( 1.00) V 13.00 50.94150 V( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 103719 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21823 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 160, 76) NL pseudopotentials 0.17 Mb ( 80, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2879) G-vector shells 0.00 Mb ( 572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 160, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99863, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 3.1 total cpu time spent up to now is 7.3 secs total energy = -821.38139260 Ry Harris-Foulkes estimate = -821.52015546 Ry estimated scf accuracy < 0.19765096 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 3.7 total cpu time spent up to now is 10.5 secs total energy = -820.91957023 Ry Harris-Foulkes estimate = -821.76158627 Ry estimated scf accuracy < 6.60580129 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 4.2 total cpu time spent up to now is 13.5 secs total energy = -821.43592392 Ry Harris-Foulkes estimate = -821.52157685 Ry estimated scf accuracy < 0.62716215 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.6 secs total energy = -821.45953246 Ry Harris-Foulkes estimate = -821.46619056 Ry estimated scf accuracy < 0.05464471 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 1.6 total cpu time spent up to now is 17.4 secs total energy = -821.46216717 Ry Harris-Foulkes estimate = -821.46237378 Ry estimated scf accuracy < 0.00203610 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 4.4 total cpu time spent up to now is 20.4 secs total energy = -821.46252723 Ry Harris-Foulkes estimate = -821.46253351 Ry estimated scf accuracy < 0.00002634 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.7 secs total energy = -821.46252162 Ry Harris-Foulkes estimate = -821.46254023 Ry estimated scf accuracy < 0.00013565 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.4 total cpu time spent up to now is 24.8 secs total energy = -821.46253130 Ry Harris-Foulkes estimate = -821.46253149 Ry estimated scf accuracy < 0.00000264 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 2.5 total cpu time spent up to now is 26.8 secs total energy = -821.46253135 Ry Harris-Foulkes estimate = -821.46253145 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.3 total cpu time spent up to now is 28.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -68.4426 -68.4426 -68.3695 -68.3695 -68.3695 -68.3695 -40.9031 -40.9031 -35.3089 -35.3089 -35.3089 -35.3089 -35.1096 -35.1096 -22.0971 -22.0971 -21.8925 -21.8925 -21.8925 -21.8925 -21.6509 -21.6509 -21.4082 -21.4082 -21.4082 -21.4082 -15.2667 -15.2667 -14.4313 -14.4313 -14.4313 -14.4313 13.7355 13.7355 16.5099 16.5099 17.1230 17.1230 17.1230 17.1230 17.3786 17.3786 17.5021 17.5021 17.5021 17.5021 20.9696 20.9696 20.9696 20.9696 21.5562 21.5562 23.7114 23.7114 23.7114 23.7114 25.2207 25.2207 25.5415 25.5415 25.5415 25.5415 25.5974 25.5974 25.7870 25.7870 25.7870 25.7870 26.1865 26.1865 26.1865 26.1865 26.4621 26.4621 26.5134 26.5134 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 0.1429 ( 2729 PWs) bands (ev): -68.4396 -68.4396 -68.3726 -68.3726 -68.3694 -68.3694 -40.9032 -40.9032 -35.3088 -35.3088 -35.3000 -35.3000 -35.1189 -35.1189 -22.0753 -22.0753 -21.8859 -21.8859 -21.8775 -21.8775 -21.6560 -21.6560 -21.4402 -21.4402 -21.4205 -21.4205 -15.2692 -15.2692 -14.4362 -14.4362 -14.4329 -14.4329 14.0292 14.0292 16.7099 16.7099 17.2353 17.2353 17.3578 17.3578 17.5353 17.5353 17.6663 17.6663 17.6930 17.6930 20.8490 20.8490 21.0638 21.0638 21.5903 21.5903 23.4408 23.4408 23.7340 23.7340 23.9691 23.9691 24.0201 24.0201 24.9510 24.9510 25.0038 25.0038 25.4471 25.4471 25.5957 25.5957 25.7210 25.7210 26.0920 26.0920 26.1174 26.1174 26.3691 26.3691 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 0.9760 0.9760 0.4898 0.4898 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 2729 PWs) bands (ev): -68.4308 -68.4308 -68.3813 -68.3813 -68.3694 -68.3694 -40.9035 -40.9035 -35.3089 -35.3089 -35.2768 -35.2768 -35.1422 -35.1422 -22.0253 -22.0253 -21.8566 -21.8566 -21.8364 -21.8364 -21.6742 -21.6742 -21.5271 -21.5271 -21.4485 -21.4485 -15.2747 -15.2747 -14.4470 -14.4470 -14.4361 -14.4361 14.8463 14.8463 17.2107 17.2107 17.4838 17.4838 17.8324 17.8324 18.0500 18.0500 18.2231 18.2231 18.2592 18.2592 20.4271 20.4271 21.2030 21.2030 21.6007 21.6007 22.2607 22.2607 22.4996 22.4996 22.7749 22.7749 23.1893 23.1893 23.8370 23.8370 24.1008 24.1008 24.7962 24.7962 24.9208 24.9208 25.0187 25.0187 25.4955 25.4955 25.9910 25.9910 26.3520 26.3520 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 0.0025 0.0025 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 0.4286 ( 2726 PWs) bands (ev): -68.4205 -68.4205 -68.3916 -68.3916 -68.3694 -68.3694 -40.9037 -40.9037 -35.3090 -35.3090 -35.2490 -35.2490 -35.1700 -35.1700 -21.9897 -21.9897 -21.7844 -21.7844 -21.7827 -21.7827 -21.7072 -21.7072 -21.6428 -21.6428 -21.4717 -21.4717 -15.2791 -15.2791 -14.4557 -14.4557 -14.4387 -14.4387 15.8734 15.8734 17.4030 17.4030 17.8314 17.8314 18.2101 18.2101 18.8354 18.8354 19.0030 19.0030 19.1478 19.1478 19.9567 19.9567 20.4567 20.4567 20.5643 20.5643 21.1950 21.1950 21.9826 21.9826 22.4989 22.4989 22.6303 22.6303 22.8626 22.8626 24.0345 24.0345 24.1050 24.1050 24.3215 24.3215 24.3695 24.3695 25.1492 25.1492 25.9661 25.9661 26.3457 26.3457 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 0.2502 0.2502 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2722 PWs) bands (ev): -68.4365 -68.4365 -68.3740 -68.3740 -68.3711 -68.3711 -40.9033 -40.9033 -35.3043 -35.3043 -35.2963 -35.2963 -35.1272 -35.1272 -22.0560 -22.0560 -21.8839 -21.8839 -21.8617 -21.8617 -21.6574 -21.6574 -21.4742 -21.4742 -21.4273 -21.4273 -15.2711 -15.2711 -14.4395 -14.4395 -14.4348 -14.4348 14.3108 14.3108 16.9060 16.9060 17.4069 17.4069 17.4905 17.4905 17.6689 17.6689 17.8347 17.8347 17.9181 17.9181 20.7142 20.7142 21.1230 21.1230 21.6591 21.6591 22.9837 22.9837 23.2935 23.2935 23.3820 23.3820 23.6790 23.6790 24.1749 24.1749 24.7333 24.7333 25.2123 25.2123 25.4138 25.4138 25.6754 25.6754 25.8406 25.8406 26.1152 26.1152 27.3170 27.3170 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 0.1429 0.2857 ( 2722 PWs) bands (ev): -68.4281 -68.4281 -68.3817 -68.3817 -68.3717 -68.3717 -40.9035 -40.9035 -35.3028 -35.3028 -35.2758 -35.2758 -35.1498 -35.1498 -22.0117 -22.0117 -21.8639 -21.8639 -21.8266 -21.8266 -21.6629 -21.6629 -21.5518 -21.5518 -21.4555 -21.4555 -15.2753 -15.2753 -14.4480 -14.4480 -14.4382 -14.4382 15.0966 15.0966 17.4098 17.4098 17.6609 17.6609 17.9617 17.9617 18.0705 18.0705 18.3486 18.3486 18.5303 18.5303 20.3112 20.3112 21.1463 21.1463 21.4266 21.4266 21.7331 21.7331 22.2346 22.2346 22.6695 22.6695 23.0278 23.0278 23.8917 23.8917 23.9640 23.9640 24.6976 24.6976 24.8687 24.8687 25.0458 25.0458 25.5683 25.5683 25.9806 25.9806 26.2200 26.2200 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 0.9999 0.9999 0.9834 0.9834 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 0.1429 0.4286 ( 2727 PWs) bands (ev): -68.4180 -68.4180 -68.3916 -68.3916 -68.3718 -68.3718 -40.9036 -40.9036 -35.3028 -35.3028 -35.2492 -35.2492 -35.1769 -35.1769 -21.9796 -21.9796 -21.8203 -21.8203 -21.7775 -21.7775 -21.6937 -21.6937 -21.6263 -21.6263 -21.4847 -21.4847 -15.2787 -15.2787 -14.4550 -14.4550 -14.4407 -14.4407 16.1076 16.1076 17.5740 17.5740 18.0210 18.0210 18.3403 18.3403 18.8244 18.8244 19.0817 19.0817 19.2422 19.2422 19.8909 19.8909 20.1145 20.1145 20.5353 20.5353 21.0888 21.0888 21.6400 21.6400 22.5419 22.5419 22.7864 22.7864 23.0616 23.0616 23.5903 23.5903 24.0515 24.0515 24.4528 24.4528 24.7946 24.7946 25.3917 25.3917 25.4923 25.4923 26.0074 26.0074 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 0.0873 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2714 PWs) bands (ev): -68.4206 -68.4206 -68.3843 -68.3843 -68.3765 -68.3765 -40.9035 -40.9035 -35.2902 -35.2902 -35.2689 -35.2689 -35.1703 -35.1703 -21.9793 -21.9793 -21.8695 -21.8695 -21.8078 -21.8078 -21.6350 -21.6350 -21.6114 -21.6114 -21.4791 -21.4791 -15.2766 -15.2766 -14.4506 -14.4506 -14.4423 -14.4423 15.7949 15.7949 17.9047 17.9047 18.1046 18.1046 18.2808 18.2808 18.3198 18.3198 18.7599 18.7599 19.0338 19.0338 20.0117 20.0117 20.2182 20.2182 20.9929 20.9929 21.5348 21.5348 21.8616 21.8616 22.3122 22.3122 22.6078 22.6078 23.4100 23.4100 23.9300 23.9300 24.4225 24.4225 24.7252 24.7252 24.8216 24.8216 25.0238 25.0238 25.4404 25.4404 27.5327 27.5327 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2698 PWs) bands (ev): -68.4112 -68.4112 -68.3916 -68.3916 -68.3783 -68.3783 -40.9035 -40.9035 -35.2852 -35.2852 -35.2492 -35.2492 -35.1957 -35.1957 -21.9540 -21.9540 -21.8657 -21.8657 -21.7703 -21.7703 -21.6980 -21.6980 -21.5878 -21.5878 -21.5141 -21.5141 -15.2777 -15.2777 -14.4535 -14.4535 -14.4448 -14.4448 16.7349 16.7349 17.9693 17.9693 18.4960 18.4960 18.6745 18.6745 18.8808 18.8808 19.2331 19.2331 19.3753 19.3753 19.5490 19.5490 19.8492 19.8492 20.4434 20.4434 20.9768 20.9768 21.2931 21.2931 22.4237 22.4237 22.6959 22.6959 22.8309 22.8309 23.2470 23.2470 23.8013 23.8013 24.3929 24.3929 24.7341 24.7341 25.1967 25.1967 25.4768 25.4768 26.3798 26.3798 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 0.4286 0.4286 ( 2710 PWs) bands (ev): -68.4020 -68.4020 -68.3925 -68.3925 -68.3866 -68.3866 -40.9034 -40.9034 -35.2633 -35.2633 -35.2473 -35.2473 -35.2212 -35.2212 -21.9308 -21.9308 -21.8913 -21.8913 -21.7544 -21.7544 -21.7219 -21.7219 -21.5609 -21.5609 -21.5374 -21.5374 -15.2771 -15.2771 -14.4530 -14.4530 -14.4477 -14.4477 17.4933 17.4933 18.0799 18.0799 18.8432 18.8432 18.9436 18.9436 19.0336 19.0336 19.3047 19.3047 19.4290 19.4290 19.6984 19.6984 19.8476 19.8476 20.2796 20.2796 20.8288 20.8288 21.3395 21.3395 21.9520 21.9520 22.2124 22.2124 22.5811 22.5811 22.9966 22.9966 23.3545 23.3545 24.1976 24.1976 24.3989 24.3989 24.5754 24.5754 26.4202 26.4202 27.4481 27.4481 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 = 0.1429 0.1429 0.1429 ( 2713 PWs) bands (ev): -68.4335 -68.4335 -68.3740 -68.3740 -68.3740 -68.3740 -40.9033 -40.9033 -35.2966 -35.2966 -35.2963 -35.2963 -35.1351 -35.1351 -22.0406 -22.0406 -21.8849 -21.8849 -21.8457 -21.8457 -21.6555 -21.6555 -21.5080 -21.5080 -21.4306 -21.4306 -15.2723 -15.2723 -14.4424 -14.4424 -14.4361 -14.4361 14.5739 14.5739 17.0880 17.0880 17.5239 17.5239 17.6175 17.6175 17.8053 17.8053 18.0498 18.0498 18.1294 18.1294 20.5689 20.5689 21.1695 21.1695 21.7300 21.7300 22.4804 22.4804 22.6471 22.6471 23.3436 23.3436 23.5648 23.5648 23.7302 23.7302 24.1651 24.1651 24.9749 24.9749 24.9902 24.9902 25.7458 25.7458 25.8851 25.8851 26.2134 26.2134 28.0369 28.1379 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 0.0000 0.0000 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 = 0.1429 0.1429 0.2857 ( 2712 PWs) bands (ev): -68.4255 -68.4255 -68.3819 -68.3819 -68.3739 -68.3739 -40.9034 -40.9034 -35.2967 -35.2967 -35.2753 -35.2753 -35.1568 -35.1568 -22.0047 -22.0047 -21.8742 -21.8742 -21.8119 -21.8119 -21.6523 -21.6523 -21.5788 -21.5788 -21.4543 -21.4543 -15.2753 -15.2753 -14.4489 -14.4489 -14.4392 -14.4392 15.3080 15.3080 17.5562 17.5562 17.7579 17.7579 18.0561 18.0561 18.1596 18.1596 18.5319 18.5319 18.7681 18.7681 20.2080 20.2080 21.1066 21.1066 21.1801 21.1801 21.4775 21.4775 22.0261 22.0261 22.6005 22.6005 23.1858 23.1858 23.4757 23.4757 23.5677 23.5677 24.5633 24.5633 24.5980 24.5980 25.4701 25.4701 25.6714 25.6714 26.0367 26.0367 26.4275 26.4275 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 = 0.1429 0.1429 0.4286 ( 2723 PWs) bands (ev): -68.4158 -68.4158 -68.3916 -68.3916 -68.3739 -68.3739 -40.9035 -40.9035 -35.2971 -35.2971 -35.2494 -35.2494 -35.1832 -35.1832 -21.9780 -21.9780 -21.8463 -21.8463 -21.7690 -21.7690 -21.6956 -21.6956 -21.6097 -21.6097 -21.4867 -21.4867 -15.2778 -15.2778 -14.4543 -14.4543 -14.4417 -14.4417 16.2620 16.2620 17.6369 17.6369 18.1820 18.1820 18.5451 18.5451 18.8262 18.8262 18.8606 18.8606 19.4108 19.4108 19.9723 19.9723 20.0832 20.0832 20.3160 20.3160 21.1668 21.1668 21.6570 21.6570 22.2748 22.2748 22.8053 22.8053 23.0547 23.0547 23.2673 23.2673 24.2958 24.2958 24.7174 24.7174 24.9014 24.9014 25.2722 25.2722 25.4523 25.4523 25.8654 25.8654 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 = 0.1429 0.2857 0.2857 ( 2719 PWs) bands (ev): -68.4185 -68.4185 -68.3843 -68.3843 -68.3785 -68.3785 -40.9034 -40.9034 -35.2849 -35.2849 -35.2693 -35.2693 -35.1763 -35.1763 -21.9873 -21.9873 -21.8855 -21.8855 -21.7882 -21.7882 -21.6472 -21.6472 -21.6116 -21.6116 -21.4656 -21.4656 -15.2756 -15.2756 -14.4511 -14.4511 -14.4418 -14.4418 15.8941 15.8941 17.9069 17.9069 17.9919 17.9919 18.1792 18.1792 18.5691 18.5691 19.0374 19.0374 19.2532 19.2532 20.0304 20.0304 20.2924 20.2924 20.7704 20.7704 21.3410 21.3410 21.9743 21.9743 22.2791 22.2791 22.7500 22.7500 22.8509 22.8509 23.4120 23.4120 24.2892 24.2892 24.6948 24.6948 25.1990 25.1990 25.4806 25.4806 25.8255 25.8255 27.6262 27.6262 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 = 0.1429 0.2857 0.4286 ( 2714 PWs) bands (ev): -68.4096 -68.4096 -68.3917 -68.3917 -68.3799 -68.3799 -40.9033 -40.9033 -35.2814 -35.2814 -35.2496 -35.2496 -35.2006 -35.2006 -21.9718 -21.9718 -21.8884 -21.8884 -21.7587 -21.7587 -21.7082 -21.7082 -21.5725 -21.5725 -21.4929 -21.4929 -15.2757 -15.2757 -14.4526 -14.4526 -14.4440 -14.4440 16.6727 16.6727 17.7519 17.7519 18.3101 18.3101 18.5624 18.5624 18.9096 18.9096 19.2505 19.2505 19.5137 19.5137 20.0055 20.0055 20.2213 20.2213 20.3392 20.3392 21.1772 21.1772 21.6041 21.6041 22.0755 22.0755 22.2873 22.2873 22.6435 22.6435 23.1717 23.1717 24.1715 24.1715 24.7089 24.7089 25.0537 25.0537 25.3158 25.3158 25.5207 25.5207 26.2564 26.2564 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 = 0.1429 0.4286 0.4286 ( 2720 PWs) bands (ev): -68.4013 -68.4013 -68.3925 -68.3925 -68.3874 -68.3874 -40.9031 -40.9031 -35.2617 -35.2617 -35.2478 -35.2478 -35.2239 -35.2239 -21.9612 -21.9612 -21.9203 -21.9203 -21.7470 -21.7470 -21.7269 -21.7269 -21.5384 -21.5384 -21.5045 -21.5045 -15.2742 -15.2742 -14.4512 -14.4512 -14.4462 -14.4462 17.2032 17.2032 17.7091 17.7091 18.1323 18.1323 18.2348 18.2348 19.4727 19.4727 19.5957 19.5957 19.9343 19.9343 20.1734 20.1734 20.4076 20.4076 20.5109 20.5109 21.2420 21.2420 21.4099 21.4099 21.7218 21.7218 21.8751 21.8751 22.4700 22.4700 22.7871 22.7871 23.8919 23.8919 24.4852 24.4852 24.7518 24.7518 25.0164 25.0164 26.2734 26.2734 27.3053 27.3053 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2725 PWs) bands (ev): -68.4127 -68.4127 -68.3842 -68.3842 -68.3842 -68.3842 -40.9031 -40.9031 -35.2705 -35.2705 -35.2696 -35.2696 -35.1926 -35.1926 -21.9985 -21.9985 -21.9127 -21.9127 -21.7631 -21.7631 -21.6898 -21.6898 -21.5747 -21.5747 -21.4533 -21.4533 -15.2732 -15.2732 -14.4511 -14.4511 -14.4417 -14.4417 16.1910 16.1910 17.8680 17.8680 17.8736 17.8736 17.9874 17.9874 19.0444 19.0444 19.4788 19.4788 19.7181 19.7181 20.1511 20.1511 20.4090 20.4090 20.6075 20.6075 21.2954 21.2954 21.7943 21.7943 22.0443 22.0443 22.5727 22.5727 22.6480 22.6480 22.7904 22.7904 24.4380 24.4380 24.6321 24.6321 25.5006 25.5006 25.7199 25.7199 26.0801 26.0801 28.0676 28.0676 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 = 0.2857 0.2857 0.4286 ( 2712 PWs) bands (ev): -68.4052 -68.4052 -68.3917 -68.3917 -68.3842 -68.3842 -40.9029 -40.9029 -35.2706 -35.2706 -35.2503 -35.2503 -35.2134 -35.2134 -22.0001 -22.0001 -21.9366 -21.9366 -21.7459 -21.7459 -21.7239 -21.7239 -21.5289 -21.5289 -21.4620 -21.4620 -15.2712 -15.2712 -14.4499 -14.4499 -14.4427 -14.4427 16.6450 16.6450 17.4302 17.4302 17.8388 17.8388 17.9296 17.9296 19.3551 19.3551 19.6956 19.6956 20.0322 20.0322 20.3296 20.3296 20.6946 20.6946 20.9455 20.9455 21.3358 21.3358 21.6084 21.6084 21.8413 21.8413 22.1764 22.1764 22.2976 22.2976 22.8754 22.8754 24.7466 24.7466 25.0985 25.0985 25.3155 25.3155 25.5087 25.5087 25.8714 25.8714 26.1098 26.1098 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 = 0.2857 0.4286 0.4286 ( 2719 PWs) bands (ev): -68.3991 -68.3991 -68.3925 -68.3925 -68.3894 -68.3894 -40.9026 -40.9026 -35.2571 -35.2571 -35.2489 -35.2489 -35.2307 -35.2307 -22.0110 -22.0110 -21.9793 -21.9793 -21.7402 -21.7402 -21.7336 -21.7336 -21.4846 -21.4846 -21.4528 -21.4528 -15.2675 -15.2675 -14.4467 -14.4467 -14.4427 -14.4427 16.8071 16.8071 17.1784 17.1784 17.3902 17.3902 17.5569 17.5569 19.7664 19.7664 19.8299 19.8299 20.3863 20.3863 20.8341 20.8341 21.0075 21.0075 21.2026 21.2026 21.4533 21.4533 21.6044 21.6044 21.9397 21.9397 22.2101 22.2101 22.3948 22.3948 22.7383 22.7383 24.7656 24.7656 25.1199 25.1199 25.3509 25.3509 25.6205 25.6205 25.9016 25.9016 26.8156 26.8156 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 = 0.4286 0.4286 0.4286 ( 2710 PWs) bands (ev): -68.3961 -68.3961 -68.3924 -68.3924 -68.3924 -68.3924 -40.9021 -40.9021 -35.2505 -35.2505 -35.2489 -35.2489 -35.2398 -35.2398 -22.0386 -22.0386 -22.0244 -22.0244 -21.7385 -21.7385 -21.7373 -21.7373 -21.4399 -21.4399 -21.4253 -21.4253 -15.2621 -15.2621 -14.4424 -14.4424 -14.4406 -14.4406 16.6626 16.6626 16.8555 16.8555 16.8935 16.8935 17.1971 17.1971 19.8724 19.8724 19.9367 19.9367 20.6922 20.6922 20.7930 20.7930 21.0203 21.0203 21.2922 21.2922 21.8790 21.8790 21.9161 21.9161 22.6311 22.6311 22.7594 22.7594 22.9610 22.9610 23.5558 23.5558 25.2602 25.2602 25.4057 25.4057 25.5777 25.5777 25.5832 25.5832 26.0252 26.0252 26.2451 26.2451 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 the Fermi energy is 24.0195 ev ! total energy = -821.46253140 Ry Harris-Foulkes estimate = -821.46253140 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -146.36811471 Ry hartree contribution = 115.49939418 Ry xc contribution = -135.09745224 Ry ewald contribution = -655.49625531 Ry smearing contrib. (-TS) = -0.00010331 Ry convergence has been achieved in 10 iterations Writing output data file VIr3.save init_run : 0.82s CPU 0.92s WALL ( 1 calls) electrons : 25.21s CPU 25.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.12s CPU 20.52s WALL ( 11 calls) sum_band : 4.08s CPU 4.11s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.98s CPU 1.03s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 460 calls) cegterg : 19.39s CPU 19.71s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.97s WALL ( 220 calls) addusdens : 0.82s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 9.91s CPU 10.14s WALL ( 856 calls) s_psi : 1.12s CPU 1.12s WALL ( 856 calls) g_psi : 0.00s CPU 0.02s WALL ( 616 calls) cdiaghg : 6.95s CPU 7.02s WALL ( 816 calls) cegterg:over : 0.63s CPU 0.65s WALL ( 616 calls) cegterg:upda : 0.42s CPU 0.46s WALL ( 616 calls) cegterg:last : 0.19s CPU 0.21s WALL ( 220 calls) cdiaghg:chol : 0.40s CPU 0.40s WALL ( 816 calls) cdiaghg:inve : 0.30s CPU 0.26s WALL ( 816 calls) cdiaghg:para : 0.44s CPU 0.46s WALL ( 1632 calls) Called by h_psi: h_psi:vloc : 7.85s CPU 8.01s WALL ( 856 calls) h_psi:vnl : 2.03s CPU 2.10s WALL ( 856 calls) add_vuspsi : 1.08s CPU 1.13s WALL ( 856 calls) General routines calbec : 1.24s CPU 1.27s WALL ( 1076 calls) fft : 0.10s CPU 0.11s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.61s CPU 8.70s WALL ( 195924 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 4.61s CPU 4.55s WALL ( 196347 calls) PWSCF : 28.81s CPU 30.30s WALL This run was terminated on: 19:57:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=