Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:36 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 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 23 23 7 521 521 87 Max 24 24 8 526 526 90 Sum 861 861 261 18853 18853 3191 bravais-lattice index = 14 lattice parameter (alat) = 5.7958 a.u. unit-cell volume = 194.6874 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 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)= 5.795790 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ru 16.00 101.07000 Ru( 1.00) Ti 12.00 47.86700 Ti( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 18853 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 140, 36) NL pseudopotentials 0.07 Mb ( 70, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 526) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 140, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 27.88729, renormalised to 28.00000 Starting wfc are 20 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 14.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 4.2 secs total energy = -303.00470217 Ry Harris-Foulkes estimate = -304.04712151 Ry estimated scf accuracy < 1.29152661 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.8 total cpu time spent up to now is 6.0 secs total energy = -303.01863591 Ry Harris-Foulkes estimate = -305.62494377 Ry estimated scf accuracy < 7.84052995 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.9 total cpu time spent up to now is 7.6 secs total energy = -303.79700204 Ry Harris-Foulkes estimate = -303.81452171 Ry estimated scf accuracy < 0.03872223 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 5.0 total cpu time spent up to now is 9.4 secs total energy = -303.78746487 Ry Harris-Foulkes estimate = -303.83240810 Ry estimated scf accuracy < 0.13089257 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.8 total cpu time spent up to now is 11.1 secs total energy = -303.81303831 Ry Harris-Foulkes estimate = -303.82645489 Ry estimated scf accuracy < 0.06527639 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 2.5 total cpu time spent up to now is 12.2 secs total energy = -303.81777222 Ry Harris-Foulkes estimate = -303.81807965 Ry estimated scf accuracy < 0.00155442 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 3.9 total cpu time spent up to now is 13.7 secs total energy = -303.81824915 Ry Harris-Foulkes estimate = -303.81825425 Ry estimated scf accuracy < 0.00002000 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 4.2 total cpu time spent up to now is 15.2 secs total energy = -303.81825641 Ry Harris-Foulkes estimate = -303.81826098 Ry estimated scf accuracy < 0.00003277 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 1.3 total cpu time spent up to now is 16.2 secs total energy = -303.81825553 Ry Harris-Foulkes estimate = -303.81825726 Ry estimated scf accuracy < 0.00002399 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 1.0 total cpu time spent up to now is 17.1 secs total energy = -303.81825531 Ry Harris-Foulkes estimate = -303.81825580 Ry estimated scf accuracy < 0.00001282 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 18.0 secs total energy = -303.81825329 Ry Harris-Foulkes estimate = -303.81825539 Ry estimated scf accuracy < 0.00000945 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs total energy = -303.81825455 Ry Harris-Foulkes estimate = -303.81825457 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-10, avg # of iterations = 2.6 total cpu time spent up to now is 20.5 secs total energy = -303.81825463 Ry Harris-Foulkes estimate = -303.81825460 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 3.2 total cpu time spent up to now is 21.8 secs total energy = -303.81825455 Ry Harris-Foulkes estimate = -303.81825465 Ry estimated scf accuracy < 0.00000049 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -51.9352 -51.9352 -37.4838 -37.4838 -24.4673 -24.4673 -21.2833 -21.2833 -21.2833 -21.2833 -14.0692 -14.0692 -13.4015 -13.4015 -13.4015 -13.4015 12.4965 12.4965 14.6191 14.6191 14.6191 14.6191 18.0444 18.0444 18.0444 18.0444 18.2059 18.2059 21.1585 21.1585 21.1585 21.1585 22.8617 22.8617 22.8617 22.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 2373 PWs) bands (ev): -51.9333 -51.9333 -37.4814 -37.4814 -24.4716 -24.4716 -21.2976 -21.2976 -21.2793 -21.2793 -14.0814 -14.0814 -13.4275 -13.4275 -13.4028 -13.4028 12.8191 12.8191 14.7729 14.7729 14.8587 14.8587 17.9927 17.9927 18.0603 18.0603 18.2450 18.2450 20.8669 20.8669 21.2625 21.2625 22.3327 22.3327 22.4001 22.4001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 2373 PWs) bands (ev): -51.9287 -51.9287 -37.4758 -37.4758 -24.4824 -24.4824 -21.3316 -21.3316 -21.2699 -21.2699 -14.1148 -14.1148 -13.4857 -13.4857 -13.4060 -13.4060 13.6925 13.6925 15.2078 15.2078 15.4786 15.4786 17.8829 17.8829 17.9855 17.9855 18.5036 18.5036 20.1095 20.1095 21.3453 21.3453 21.4263 21.4263 21.5159 21.5159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 2348 PWs) bands (ev): -51.9241 -51.9241 -37.4701 -37.4701 -24.4934 -24.4934 -21.3648 -21.3648 -21.2603 -21.2603 -14.1535 -14.1535 -13.5373 -13.5373 -13.4092 -13.4092 14.7729 14.7729 15.8052 15.8052 16.1897 16.1897 17.7967 17.7967 17.9158 17.9158 18.8600 18.8600 19.2046 19.2046 20.5735 20.5735 20.6407 20.6407 21.7904 21.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2360 PWs) bands (ev): -51.9222 -51.9222 -37.4678 -37.4678 -24.4981 -24.4981 -21.3784 -21.3784 -21.2564 -21.2564 -14.1712 -14.1712 -13.5567 -13.5567 -13.4105 -13.4105 15.3194 15.3194 16.1627 16.1627 16.5433 16.5433 17.7669 17.7669 17.8983 17.8983 18.7123 18.7123 19.0586 19.0586 20.2844 20.2844 20.3441 20.3441 21.5729 21.5729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2375 PWs) bands (ev): -51.9314 -51.9314 -37.4789 -37.4789 -24.4764 -24.4764 -21.3043 -21.3043 -21.2845 -21.2845 -14.0920 -14.0920 -13.4414 -13.4414 -13.4137 -13.4137 13.1231 13.1231 14.9485 14.9485 15.0635 15.0635 17.8187 17.8187 17.9588 17.9588 18.4385 18.4385 20.8668 20.8668 21.1771 21.1771 21.7183 21.7183 21.8939 21.8939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 2349 PWs) bands (ev): -51.9269 -51.9269 -37.4728 -37.4728 -24.4879 -24.4879 -21.3368 -21.3368 -21.2799 -21.2799 -14.1207 -14.1207 -13.4920 -13.4920 -13.4187 -13.4187 13.9288 13.9288 15.3409 15.3409 15.6722 15.6722 17.6252 17.6252 17.7867 17.7867 18.5903 18.5903 20.3617 20.3617 21.0129 21.0129 21.0719 21.0719 21.4195 21.4195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 2357 PWs) bands (ev): -51.9224 -51.9224 -37.4666 -37.4666 -24.4999 -24.4999 -21.3715 -21.3715 -21.2725 -21.2725 -14.1544 -14.1544 -13.5401 -13.5401 -13.4203 -13.4203 14.8910 14.8910 15.8377 15.8377 16.2538 16.2538 17.5530 17.5530 17.7821 17.7821 18.4557 18.4557 19.6962 19.6962 20.4906 20.4906 20.9363 20.9363 21.6919 21.6919 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 0.8180 0.8180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2346 PWs) bands (ev): -51.9205 -51.9205 -37.4641 -37.4641 -24.5049 -24.5049 -21.3857 -21.3857 -21.2693 -21.2693 -14.1700 -14.1700 -13.5584 -13.5584 -13.4208 -13.4208 15.3953 15.3953 16.1179 16.1179 16.3269 16.3269 17.5684 17.5684 17.9551 17.9551 18.2976 18.2976 19.4302 19.4302 20.3239 20.3239 21.1404 21.1404 21.7416 21.7416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2340 PWs) bands (ev): -51.9225 -51.9225 -37.4655 -37.4655 -24.5017 -24.5017 -21.3614 -21.3614 -21.2917 -21.2917 -14.1378 -14.1378 -13.5192 -13.5192 -13.4342 -13.4342 14.4644 14.4644 15.5073 15.5073 16.3353 16.3353 17.2428 17.2428 17.6723 17.6723 18.2561 18.2561 20.5035 20.5035 20.7773 20.7773 21.1259 21.1259 21.2757 21.2757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 2350 PWs) bands (ev): -51.9180 -51.9180 -37.4582 -37.4582 -24.5159 -24.5159 -21.3955 -21.3955 -21.2933 -21.2933 -14.1594 -14.1594 -13.5541 -13.5541 -13.4368 -13.4368 14.9470 14.9470 15.5003 15.5003 17.0105 17.0105 17.0673 17.0673 17.6679 17.6679 18.2250 18.2250 20.2904 20.2904 20.6817 20.6817 21.5820 21.5820 21.6986 21.6986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2356 PWs) bands (ev): -51.9162 -51.9162 -37.4552 -37.4552 -24.5219 -24.5219 -21.4106 -21.4106 -21.2928 -21.2928 -14.1697 -14.1697 -13.5685 -13.5685 -13.4363 -13.4363 15.2262 15.2262 15.3413 15.3413 17.0588 17.0588 17.2314 17.2314 17.3891 17.3891 18.8116 18.8116 20.3708 20.3708 20.4849 20.4849 22.0131 22.0131 22.2402 22.2402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 2356 PWs) bands (ev): -51.9137 -51.9137 -37.4498 -37.4498 -24.5323 -24.5323 -21.4288 -21.4288 -21.3040 -21.3040 -14.1686 -14.1686 -13.5756 -13.5756 -13.4408 -13.4408 14.8351 14.8351 15.1106 15.1106 16.7030 16.7030 17.0246 17.0246 18.2683 18.2683 19.1462 19.1462 20.6592 20.6592 21.1368 21.1368 21.4082 21.4082 22.4826 22.4826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 2352 PWs) bands (ev): -51.9119 -51.9119 -37.4463 -37.4463 -24.5391 -24.5391 -21.4442 -21.4442 -21.3064 -21.3064 -14.1738 -14.1738 -13.5854 -13.5854 -13.4402 -13.4402 14.7660 14.7660 14.9620 14.9620 16.6356 16.6356 16.7366 16.7366 18.8167 18.8167 20.1040 20.1040 20.4742 20.4742 21.2404 21.2404 21.8073 21.8073 22.9691 22.9691 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 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 ( 2360 PWs) bands (ev): -51.9101 -51.9101 -37.4426 -37.4426 -24.5465 -24.5465 -21.4599 -21.4599 -21.3101 -21.3101 -14.1768 -14.1768 -13.5934 -13.5934 -13.4392 -13.4392 14.5615 14.5615 14.8518 14.8518 16.4634 16.4634 16.5379 16.5379 20.0952 20.0952 20.5919 20.5919 20.9146 20.9146 21.1116 21.1116 21.5189 21.5189 22.4878 22.4878 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 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 = 0.1250 0.1250 0.1250 ( 2370 PWs) bands (ev): -51.9296 -51.9296 -37.4762 -37.4762 -24.4813 -24.4813 -21.3048 -21.3048 -21.2969 -21.2969 -14.1011 -14.1011 -13.4475 -13.4475 -13.4306 -13.4306 13.4181 13.4181 15.1905 15.1905 15.1921 15.1921 17.7073 17.7073 17.7643 17.7643 18.5220 18.5220 20.9935 20.9935 21.0289 21.0289 21.0679 21.0679 22.4175 22.4175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 2340 PWs) bands (ev): -51.9251 -51.9251 -37.4697 -37.4697 -24.4934 -24.4934 -21.3388 -21.3388 -21.2931 -21.2931 -14.1265 -14.1265 -13.4947 -13.4947 -13.4354 -13.4354 14.1857 14.1857 15.5461 15.5461 15.7929 15.7929 17.4923 17.4923 17.5310 17.5310 18.3450 18.3450 20.5697 20.5697 20.8863 20.8863 21.3370 21.3370 21.4818 21.4818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 2357 PWs) bands (ev): -51.9206 -51.9206 -37.4632 -37.4632 -24.5061 -24.5061 -21.3755 -21.3755 -21.2863 -21.2863 -14.1568 -14.1568 -13.5417 -13.5417 -13.4346 -13.4346 15.0782 15.0782 16.0201 16.0201 16.1858 16.1858 17.2448 17.2448 17.7111 17.7111 18.1160 18.1160 20.0512 20.0512 20.7515 20.7515 21.1005 21.1005 21.7242 21.7242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 2358 PWs) bands (ev): -51.9187 -51.9187 -37.4605 -37.4605 -24.5114 -24.5114 -21.3904 -21.3904 -21.2834 -21.2834 -14.1708 -14.1708 -13.5596 -13.5596 -13.4341 -13.4341 15.6247 15.6247 16.0022 16.0022 16.3125 16.3125 17.0763 17.0763 17.9125 17.9125 18.3201 18.3201 19.8003 19.8003 20.4932 20.4932 20.9528 20.9528 22.0917 22.0917 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 2345 PWs) bands (ev): -51.9207 -51.9207 -37.4623 -37.4623 -24.5071 -24.5071 -21.3588 -21.3588 -21.3096 -21.3096 -14.1436 -14.1436 -13.5169 -13.5169 -13.4566 -13.4566 14.7643 14.7643 15.7744 15.7744 16.3794 16.3794 17.1370 17.1370 17.3642 17.3642 17.7675 17.7675 20.8804 20.8804 21.0593 21.0593 21.2540 21.2540 21.4923 21.4923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 2353 PWs) bands (ev): -51.9163 -51.9163 -37.4548 -37.4548 -24.5212 -24.5212 -21.3937 -21.3937 -21.3103 -21.3103 -14.1651 -14.1651 -13.5535 -13.5535 -13.4581 -13.4581 15.2327 15.2327 15.7497 15.7497 16.8267 16.8267 16.9632 16.9632 17.3443 17.3443 18.0630 18.0630 20.6437 20.6437 20.7584 20.7584 21.3867 21.3867 22.3423 22.3423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 2350 PWs) bands (ev): -51.9144 -51.9144 -37.4517 -37.4517 -24.5271 -24.5271 -21.4092 -21.4092 -21.3091 -21.3091 -14.1753 -14.1753 -13.5690 -13.5690 -13.4569 -13.4569 15.4617 15.4617 15.5835 15.5835 16.7942 16.7942 16.9609 16.9609 17.3545 17.3545 18.8022 18.8022 20.5032 20.5032 20.6602 20.6602 21.1947 21.1947 22.4306 22.4306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 2353 PWs) bands (ev): -51.9119 -51.9119 -37.4465 -37.4465 -24.5367 -24.5367 -21.4241 -21.4241 -21.3210 -21.3210 -14.1774 -14.1774 -13.5764 -13.5764 -13.4660 -13.4660 15.0755 15.0755 15.4246 15.4246 16.6124 16.6124 16.8353 16.8353 18.1985 18.1985 18.7759 18.7759 20.6699 20.6699 21.2265 21.2265 21.3136 21.3136 22.5976 22.5976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 2352 PWs) bands (ev): -51.9101 -51.9101 -37.4430 -37.4430 -24.5432 -24.5432 -21.4390 -21.4390 -21.3229 -21.3229 -14.1837 -14.1837 -13.5875 -13.5875 -13.4661 -13.4661 14.9588 14.9588 15.3191 15.3191 16.5325 16.5325 16.6399 16.6399 18.6564 18.6564 19.7136 19.7136 20.5155 20.5155 21.1495 21.1495 21.3859 21.3859 22.5376 22.5376 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 0.5560 0.5560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2348 PWs) bands (ev): -51.9084 -51.9084 -37.4394 -37.4394 -24.5500 -24.5500 -21.4535 -21.4535 -21.3261 -21.3261 -14.1885 -14.1885 -13.5969 -13.5969 -13.4669 -13.4669 14.7727 14.7727 15.2096 15.2096 16.3974 16.3974 16.4688 16.4688 20.1062 20.1062 20.1910 20.1910 20.3571 20.3571 20.6153 20.6153 21.6369 21.6369 22.4991 22.4991 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 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 = 0.2500 0.2500 0.2500 ( 2332 PWs) bands (ev): -51.9163 -51.9163 -37.4544 -37.4544 -24.5204 -24.5204 -21.3538 -21.3538 -21.3505 -21.3505 -14.1603 -14.1603 -13.5149 -13.5149 -13.5038 -13.5038 15.4342 15.4342 16.4316 16.4316 16.5029 16.5029 16.8676 16.8676 16.9589 16.9589 17.0841 17.0841 21.1320 21.1320 21.1557 21.1557 21.7383 21.7383 21.7604 21.7604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 2349 PWs) bands (ev): -51.9120 -51.9120 -37.4466 -37.4466 -24.5342 -24.5342 -21.3936 -21.3936 -21.3459 -21.3459 -14.1810 -14.1810 -13.5564 -13.5564 -13.5027 -13.5027 15.6622 15.6622 16.4508 16.4508 16.4804 16.4804 16.7939 16.7939 16.8864 16.8864 17.9143 17.9143 20.8876 20.8876 21.0801 21.0801 21.3247 21.3247 22.1903 22.1903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2360 PWs) bands (ev): -51.9102 -51.9102 -37.4434 -37.4434 -24.5401 -24.5401 -21.4106 -21.4106 -21.3433 -21.3433 -14.1909 -14.1909 -13.5745 -13.5745 -13.4999 -13.4999 15.5772 15.5772 16.3008 16.3008 16.4312 16.4312 16.8254 16.8254 17.0713 17.0713 18.7807 18.7807 20.6895 20.6895 20.7529 20.7529 21.2173 21.2173 22.3938 22.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 2347 PWs) bands (ev): -51.9077 -51.9077 -37.4384 -37.4384 -24.5477 -24.5477 -21.4128 -21.4128 -21.3615 -21.3615 -14.2004 -14.2004 -13.5782 -13.5782 -13.5244 -13.5244 15.5423 15.5423 16.2897 16.2897 16.4219 16.4219 16.5661 16.5661 17.9844 17.9844 18.1357 18.1357 20.7542 20.7542 20.9052 20.9052 21.7140 21.7140 22.2732 22.2732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 2352 PWs) bands (ev): -51.9059 -51.9059 -37.4350 -37.4350 -24.5534 -24.5534 -21.4266 -21.4266 -21.3619 -21.3619 -14.2094 -14.2094 -13.5930 -13.5930 -13.5263 -13.5263 15.4097 15.4097 16.1838 16.1838 16.3290 16.3290 16.5497 16.5497 18.1953 18.1953 19.0360 19.0360 20.4915 20.4915 20.7248 20.7248 21.7748 21.7748 22.4400 22.4400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2356 PWs) bands (ev): -51.9042 -51.9042 -37.4315 -37.4315 -24.5591 -24.5591 -21.4383 -21.4383 -21.3643 -21.3643 -14.2180 -14.2180 -13.6053 -13.6053 -13.5315 -13.5315 15.3017 15.3017 16.1465 16.1465 16.2992 16.2992 16.3170 16.3170 19.1708 19.1708 19.3101 19.3101 20.1417 20.1417 20.6105 20.6105 21.9608 21.9608 22.5260 22.5260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2365 PWs) bands (ev): -51.9035 -51.9035 -37.4303 -37.4303 -24.5592 -24.5592 -21.4036 -21.4036 -21.3991 -21.3991 -14.2261 -14.2261 -13.5826 -13.5826 -13.5768 -13.5768 15.7870 15.7870 16.2024 16.2024 16.2703 16.2703 17.6866 17.6866 17.8095 17.8095 17.8117 17.8117 20.6166 20.6166 20.6630 20.6630 22.2173 22.2173 22.2252 22.2252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 2362 PWs) bands (ev): -51.9017 -51.9017 -37.4269 -37.4269 -24.5641 -24.5641 -21.4176 -21.4176 -21.3964 -21.3964 -14.2376 -14.2376 -13.6019 -13.6019 -13.5800 -13.5800 15.7777 15.7777 16.1492 16.1492 16.2236 16.2236 17.6457 17.6457 17.7543 17.7543 18.6193 18.6193 20.3492 20.3492 20.5638 20.5638 22.2192 22.2192 22.4634 22.4634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 2344 PWs) bands (ev): -51.9000 -51.9000 -37.4236 -37.4236 -24.5685 -24.5685 -21.4228 -21.4228 -21.4013 -21.4013 -14.2500 -14.2500 -13.6139 -13.6139 -13.5929 -13.5929 15.8581 15.8581 16.1174 16.1174 16.1904 16.1904 17.4905 17.4905 18.4544 18.4544 18.5833 18.5833 20.1735 20.1735 20.4360 20.4360 22.3634 22.3634 22.5531 22.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2320 PWs) bands (ev): -51.8983 -51.8983 -37.4203 -37.4203 -24.5724 -24.5724 -21.4163 -21.4163 -21.4163 -21.4163 -14.2640 -14.2640 -13.6174 -13.6174 -13.6174 -13.6174 16.0749 16.0749 16.0749 16.0749 16.1687 16.1687 18.1243 18.1243 18.3230 18.3230 18.3230 18.3230 20.1870 20.1870 20.1870 20.1870 22.5643 22.5643 22.5643 22.5643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.7166 ev ! total energy = -303.81825458 Ry Harris-Foulkes estimate = -303.81825459 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.34509199 Ry hartree contribution = 51.03025761 Ry xc contribution = -34.55321031 Ry ewald contribution = -248.95010030 Ry smearing contrib. (-TS) = -0.00010959 Ry convergence has been achieved in 15 iterations Writing output data file TiRu.save init_run : 0.83s CPU 0.90s WALL ( 1 calls) electrons : 21.16s CPU 21.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.36s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.37s CPU 19.96s WALL ( 15 calls) sum_band : 1.76s CPU 1.80s WALL ( 15 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.02s CPU 0.02s WALL ( 16 calls) mix_rho : 0.01s CPU 0.01s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 1085 calls) cegterg : 18.56s CPU 19.05s WALL ( 525 calls) Called by sum_band: Called by *egterg: h_psi : 10.05s CPU 10.46s WALL ( 2323 calls) g_psi : 0.02s CPU 0.03s WALL ( 1763 calls) cdiaghg : 7.24s CPU 7.36s WALL ( 2288 calls) cegterg:over : 0.49s CPU 0.51s WALL ( 1763 calls) cegterg:upda : 0.35s CPU 0.37s WALL ( 1763 calls) cegterg:last : 0.23s CPU 0.19s WALL ( 560 calls) cdiaghg:chol : 0.40s CPU 0.38s WALL ( 2288 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 2288 calls) cdiaghg:para : 0.41s CPU 0.47s WALL ( 4576 calls) Called by h_psi: h_psi:vloc : 8.95s CPU 9.26s WALL ( 2323 calls) h_psi:vnl : 1.09s CPU 1.19s WALL ( 2323 calls) add_vuspsi : 0.62s CPU 0.65s WALL ( 2323 calls) General routines calbec : 0.46s CPU 0.54s WALL ( 2323 calls) fft : 0.01s CPU 0.02s WALL ( 268 calls) fftw : 10.12s CPU 10.45s WALL ( 239384 calls) Parallel routines fft_scatter : 5.08s CPU 5.25s WALL ( 239652 calls) PWSCF : 22.99s CPU 24.94s WALL This run was terminated on: 21:11: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=