Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:55 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) = 5.8015 a.u. unit-cell volume = 195.2593 (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)= 5.801459 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Os 16.00 190.23000 Os( 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 ( 142, 36) NL pseudopotentials 0.07 Mb ( 71, 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 ( 142, 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) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.88781, renormalised to 28.00000 Starting wfc are 20 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 4.5 total cpu time spent up to now is 6.0 secs total energy = -315.26319433 Ry Harris-Foulkes estimate = -315.35311410 Ry estimated scf accuracy < 0.13712369 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 2.7 total cpu time spent up to now is 7.6 secs total energy = -315.29951520 Ry Harris-Foulkes estimate = -315.31267656 Ry estimated scf accuracy < 0.02082367 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 3.5 total cpu time spent up to now is 9.3 secs total energy = -315.30290222 Ry Harris-Foulkes estimate = -315.30569326 Ry estimated scf accuracy < 0.00770565 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-05, avg # of iterations = 3.3 total cpu time spent up to now is 10.7 secs total energy = -315.30449579 Ry Harris-Foulkes estimate = -315.30519925 Ry estimated scf accuracy < 0.00313313 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 2.3 total cpu time spent up to now is 11.9 secs total energy = -315.30477697 Ry Harris-Foulkes estimate = -315.30479015 Ry estimated scf accuracy < 0.00004343 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 4.5 total cpu time spent up to now is 13.7 secs total energy = -315.30480827 Ry Harris-Foulkes estimate = -315.30481204 Ry estimated scf accuracy < 0.00002261 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 14.7 secs total energy = -315.30480822 Ry Harris-Foulkes estimate = -315.30480917 Ry estimated scf accuracy < 0.00000449 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.2 total cpu time spent up to now is 16.1 secs total energy = -315.30480887 Ry Harris-Foulkes estimate = -315.30480887 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 3.2 total cpu time spent up to now is 17.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -64.9807 -64.9807 -36.0752 -36.0752 -33.3485 -33.3485 -21.1464 -21.1464 -21.1464 -21.1464 -12.6834 -12.6834 -12.0060 -12.0060 -12.0060 -12.0060 12.2571 12.2571 15.4520 15.4520 15.4520 15.4520 19.3296 19.3296 19.3296 19.3296 19.8125 19.8125 22.7519 22.7519 22.7519 22.7519 24.5199 24.5199 24.5199 24.5199 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): -64.9799 -64.9799 -36.0733 -36.0733 -33.3505 -33.3505 -21.1635 -21.1635 -21.1422 -21.1422 -12.6952 -12.6952 -12.0338 -12.0338 -12.0077 -12.0077 12.5973 12.5973 15.6128 15.6128 15.7067 15.7067 19.2664 19.2664 19.3724 19.3724 19.8369 19.8369 22.4093 22.4093 22.8607 22.8607 23.7994 23.7994 24.0022 24.0022 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): -64.9778 -64.9778 -36.0688 -36.0688 -33.3554 -33.3554 -21.2044 -21.2044 -21.1321 -21.1321 -12.7276 -12.7276 -12.0959 -12.0959 -12.0120 -12.0120 13.5191 13.5191 16.0667 16.0667 16.3587 16.3587 19.1297 19.1297 19.3740 19.3740 20.0688 20.0688 21.5389 21.5389 22.5451 22.5451 22.8496 22.8496 23.1958 23.1958 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 ( 2368 PWs) bands (ev): -64.9757 -64.9757 -36.0642 -36.0642 -33.3601 -33.3601 -21.2447 -21.2447 -21.1218 -21.1218 -12.7663 -12.7663 -12.1505 -12.1505 -12.0162 -12.0162 14.6726 14.6726 16.6855 16.6855 17.0645 17.0645 19.0004 19.0004 19.3414 19.3414 20.3887 20.3887 20.6427 20.6427 21.7038 21.7038 21.9390 21.9390 23.1859 23.1859 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): -64.9748 -64.9748 -36.0624 -36.0624 -33.3621 -33.3621 -21.2613 -21.2613 -21.1176 -21.1176 -12.7842 -12.7842 -12.1708 -12.1708 -12.0180 -12.0180 15.2801 15.2801 17.0486 17.0486 17.3700 17.3700 18.9222 18.9222 19.3573 19.3573 19.9385 19.9385 20.8281 20.8281 21.4136 21.4136 21.5927 21.5927 22.8245 22.8245 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): -64.9790 -64.9790 -36.0710 -36.0710 -33.3529 -33.3529 -21.1714 -21.1714 -21.1487 -21.1487 -12.7051 -12.7051 -12.0494 -12.0494 -12.0190 -12.0190 12.9218 12.9218 15.7985 15.7985 15.9228 15.9228 19.0965 19.0965 19.2781 19.2781 20.0072 20.0072 22.4083 22.4083 22.7421 22.7421 23.0609 23.0609 23.3445 23.3445 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 ( 2356 PWs) bands (ev): -64.9769 -64.9769 -36.0655 -36.0655 -33.3585 -33.3585 -21.2102 -21.2102 -21.1439 -21.1439 -12.7327 -12.7327 -12.1034 -12.1034 -12.0251 -12.0251 13.7890 13.7890 16.2094 16.2094 16.5610 16.5610 18.8798 18.8798 19.0442 19.0442 20.1827 20.1827 21.8264 21.8264 22.1776 22.1776 22.3726 22.3726 23.0610 23.0610 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 ( 2365 PWs) bands (ev): -64.9748 -64.9748 -36.0601 -36.0601 -33.3643 -33.3643 -21.2518 -21.2518 -21.1360 -21.1360 -12.7660 -12.7660 -12.1542 -12.1542 -12.0275 -12.0275 14.8527 14.8527 16.7244 16.7244 17.1369 17.1369 18.7409 18.7409 19.0032 19.0032 19.9586 19.9586 21.0680 21.0680 21.7279 21.7279 22.2730 22.2730 23.2520 23.2520 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2346 PWs) bands (ev): -64.9739 -64.9739 -36.0578 -36.0578 -33.3666 -33.3666 -21.2690 -21.2690 -21.1325 -21.1325 -12.7815 -12.7815 -12.1733 -12.1733 -12.0284 -12.0284 15.4191 15.4191 17.0057 17.0057 17.1926 17.1926 18.7554 18.7554 19.1287 19.1287 19.7282 19.7282 20.7844 20.7844 21.6035 21.6035 22.6582 22.6582 23.0260 23.0260 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 ( 2352 PWs) bands (ev): -64.9748 -64.9748 -36.0578 -36.0578 -33.3664 -33.3664 -21.2380 -21.2380 -21.1586 -21.1586 -12.7479 -12.7479 -12.1337 -12.1337 -12.0408 -12.0408 14.4474 14.4474 16.3897 16.3897 17.2474 17.2474 18.4709 18.4709 18.6986 18.6986 19.7259 19.7259 21.6941 21.6941 22.2802 22.2802 22.4621 22.4621 22.9031 22.9031 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 ( 2364 PWs) bands (ev): -64.9727 -64.9727 -36.0501 -36.0501 -33.3744 -33.3744 -21.2777 -21.2777 -21.1608 -21.1608 -12.7682 -12.7682 -12.1709 -12.1709 -12.0437 -12.0437 15.1250 15.1250 16.3741 16.3741 17.8723 17.8723 18.2209 18.2209 18.9328 18.9328 19.2462 19.2462 21.5615 21.5615 22.1507 22.1507 23.1280 23.1280 23.2574 23.2574 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): -64.9719 -64.9719 -36.0468 -36.0468 -33.3776 -33.3776 -21.2954 -21.2954 -21.1603 -21.1603 -12.7781 -12.7781 -12.1860 -12.1860 -12.0434 -12.0434 15.4541 15.4541 16.2408 16.2408 17.9719 17.9719 18.2468 18.2468 18.6859 18.6859 19.8037 19.8037 21.7143 21.7143 21.9835 21.9835 23.3510 23.3510 23.9249 23.9249 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): -64.9707 -64.9707 -36.0400 -36.0400 -33.3845 -33.3845 -21.3147 -21.3147 -21.1739 -21.1739 -12.7751 -12.7751 -12.1951 -12.1951 -12.0471 -12.0471 15.2324 15.2324 15.8796 15.8796 17.8032 17.8032 18.2187 18.2187 19.2651 19.2651 19.9784 19.9784 21.9241 21.9241 22.6503 22.6503 23.0551 23.0551 24.1635 24.1635 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 ( 2372 PWs) bands (ev): -64.9698 -64.9698 -36.0358 -36.0358 -33.3888 -33.3888 -21.3322 -21.3322 -21.1771 -21.1771 -12.7795 -12.7795 -12.2059 -12.2059 -12.0461 -12.0461 15.2806 15.2806 15.6384 15.6384 17.6846 17.6846 17.9516 17.9516 19.7803 19.7803 21.0007 21.0007 21.9322 21.9322 22.7387 22.7387 23.2348 23.2348 24.2266 24.2266 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 0.2454 0.2454 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): -64.9689 -64.9689 -36.0312 -36.0312 -33.3933 -33.3933 -21.3495 -21.3495 -21.1816 -21.1816 -12.7817 -12.7817 -12.2149 -12.2149 -12.0446 -12.0446 15.1899 15.1899 15.4215 15.4215 17.4904 17.4904 17.7387 17.7387 21.2064 21.2064 21.9964 21.9964 22.0390 22.0390 22.1466 22.1466 23.1090 23.1090 23.8476 23.8476 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): -64.9781 -64.9781 -36.0684 -36.0684 -33.3555 -33.3555 -21.1717 -21.1717 -21.1637 -21.1637 -12.7136 -12.7136 -12.0573 -12.0573 -12.0360 -12.0360 13.2385 13.2385 16.0505 16.0505 16.0621 16.0621 18.9624 18.9624 19.0772 19.0772 20.0641 20.0641 22.2510 22.2510 22.5198 22.5198 22.6394 22.6394 24.0074 24.0111 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 ( 2349 PWs) bands (ev): -64.9760 -64.9760 -36.0622 -36.0622 -33.3618 -33.3618 -21.2124 -21.2124 -21.1593 -21.1593 -12.7378 -12.7378 -12.1068 -12.1068 -12.0424 -12.0424 14.0758 14.0758 16.4263 16.4263 16.6861 16.6861 18.6990 18.6990 18.7843 18.7843 19.7537 19.7537 22.0449 22.0449 22.1785 22.1785 22.8038 22.8038 23.0276 23.0276 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 ( 2365 PWs) bands (ev): -64.9739 -64.9739 -36.0560 -36.0560 -33.3683 -33.3683 -21.2560 -21.2560 -21.1518 -21.1518 -12.7674 -12.7674 -12.1561 -12.1561 -12.0424 -12.0424 15.0881 15.0881 16.9114 16.9114 17.0650 17.0650 18.4017 18.4017 18.9102 18.9102 19.4374 19.4374 21.4759 21.4759 22.0411 22.0411 22.6257 22.6257 23.1877 23.1877 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): -64.9731 -64.9731 -36.0535 -36.0535 -33.3709 -33.3709 -21.2739 -21.2739 -21.1486 -21.1486 -12.7813 -12.7813 -12.1748 -12.1748 -12.0422 -12.0422 15.6506 15.6506 16.9007 16.9007 17.2066 17.2066 18.2333 18.2333 19.2639 19.2639 19.4424 19.4424 21.1935 21.1935 21.7672 21.7672 22.4866 22.4866 23.5580 23.5580 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 0.2500 ( 2366 PWs) bands (ev): -64.9740 -64.9740 -36.0542 -36.0542 -33.3700 -33.3700 -21.2351 -21.2351 -21.1790 -21.1790 -12.7533 -12.7533 -12.1312 -12.1312 -12.0642 -12.0642 14.7743 14.7743 16.6654 16.6654 17.2852 17.2852 18.3110 18.3110 18.4597 18.4597 19.0277 19.0277 22.3531 22.3531 22.4374 22.4374 22.8298 22.8298 22.9766 22.9766 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): -64.9719 -64.9719 -36.0462 -36.0462 -33.3780 -33.3780 -21.2757 -21.2757 -21.1800 -21.1800 -12.7736 -12.7736 -12.1696 -12.1696 -12.0662 -12.0662 15.4772 15.4772 16.5936 16.5936 17.7115 17.7115 18.0356 18.0356 18.5893 18.5893 19.0780 19.0780 21.9781 21.9781 22.2462 22.2462 23.0269 23.0269 23.8705 23.8705 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 ( 2358 PWs) bands (ev): -64.9710 -64.9710 -36.0429 -36.0429 -33.3813 -33.3813 -21.2940 -21.2940 -21.1788 -21.1788 -12.7836 -12.7836 -12.1858 -12.1858 -12.0651 -12.0651 15.8355 15.8355 16.3668 16.3668 17.7413 17.7413 17.9888 17.9888 18.5420 18.5420 19.8025 19.8025 21.8924 21.8924 22.1326 22.1326 22.7628 22.7628 23.9202 23.9202 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): -64.9698 -64.9698 -36.0364 -36.0364 -33.3877 -33.3877 -21.3097 -21.3097 -21.1933 -21.1933 -12.7843 -12.7843 -12.1947 -12.1947 -12.0734 -12.0734 15.6241 15.6241 16.0969 16.0969 17.6794 17.6794 18.0139 18.0139 19.1166 19.1166 19.7027 19.7027 22.0524 22.0524 22.7069 22.7069 23.0219 23.0219 24.1293 24.1293 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 ( 2362 PWs) bands (ev): -64.9690 -64.9690 -36.0323 -36.0323 -33.3918 -33.3918 -21.3267 -21.3267 -21.1959 -21.1959 -12.7901 -12.7901 -12.2068 -12.2068 -12.0732 -12.0732 15.6898 15.6898 15.8385 15.8385 17.5639 17.5639 17.8343 17.8343 19.5631 19.5631 20.6694 20.6694 22.0275 22.0275 22.6681 22.6681 23.0039 23.0039 23.9558 23.9558 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 = 0.1250-0.5000-0.5000 ( 2348 PWs) bands (ev): -64.9681 -64.9681 -36.0279 -36.0279 -33.3961 -33.3961 -21.3430 -21.3430 -21.1999 -21.1999 -12.7942 -12.7942 -12.2172 -12.2172 -12.0734 -12.0734 15.6021 15.6021 15.6408 15.6408 17.4110 17.4110 17.6556 17.6556 20.6932 20.6932 21.4878 21.4878 22.0820 22.0820 22.0885 22.0885 23.2075 23.2075 23.8596 23.8596 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 = 0.2500 0.2500 0.2500 ( 2383 PWs) bands (ev): -64.9719 -64.9719 -36.0456 -36.0456 -33.3785 -33.3785 -21.2298 -21.2298 -21.2262 -21.2262 -12.7690 -12.7690 -12.1308 -12.1308 -12.1116 -12.1116 15.5692 15.5692 17.2969 17.2969 17.3870 17.3870 17.8313 17.8313 18.2195 18.2195 18.2219 18.2219 22.6627 22.6627 22.6982 22.6982 23.2532 23.2532 23.3302 23.3302 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): -64.9698 -64.9698 -36.0370 -36.0370 -33.3868 -33.3868 -21.2760 -21.2760 -21.2210 -21.2210 -12.7892 -12.7892 -12.1713 -12.1713 -12.1130 -12.1130 16.2401 16.2401 16.9997 16.9997 17.3901 17.3901 17.8477 17.8477 18.0661 18.0661 18.9363 18.9363 22.3796 22.3796 22.6297 22.6297 22.9381 22.9381 23.6844 23.6844 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): -64.9690 -64.9690 -36.0334 -36.0334 -33.3903 -33.3903 -21.2958 -21.2958 -21.2181 -21.2181 -12.7989 -12.7989 -12.1900 -12.1900 -12.1101 -12.1101 16.4569 16.4569 16.6971 16.6971 17.3845 17.3845 17.8474 17.8474 18.1576 18.1576 19.7629 19.7629 22.2150 22.2150 22.3409 22.3409 22.7771 22.7771 23.8454 23.8454 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 ( 2359 PWs) bands (ev): -64.9678 -64.9678 -36.0277 -36.0277 -33.3957 -33.3957 -21.2979 -21.2979 -21.2398 -21.2398 -12.8082 -12.8082 -12.1937 -12.1937 -12.1348 -12.1348 16.4229 16.4229 16.8260 16.8260 17.4027 17.4027 17.6870 17.6870 18.7277 18.7277 19.2565 19.2565 22.3247 22.3247 22.6344 22.6344 23.2415 23.2415 23.7357 23.7357 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 ( 2368 PWs) bands (ev): -64.9669 -64.9669 -36.0238 -36.0238 -33.3994 -33.3994 -21.3138 -21.3138 -21.2406 -21.2406 -12.8172 -12.8172 -12.2093 -12.2093 -12.1362 -12.1362 16.3051 16.3051 16.7578 16.7578 17.3357 17.3357 17.6412 17.6412 19.0445 19.0445 20.0425 20.0425 22.2182 22.2182 22.4265 22.4265 23.2889 23.2889 23.8507 23.8507 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): -64.9661 -64.9661 -36.0199 -36.0199 -33.4031 -33.4031 -21.3272 -21.3272 -21.2437 -21.2437 -12.8258 -12.8258 -12.2226 -12.2226 -12.1407 -12.1407 16.1913 16.1913 16.6920 16.6920 17.2839 17.2839 17.4757 17.4757 19.8386 19.8386 20.4928 20.4928 22.1445 22.1445 22.2604 22.2604 23.4712 23.4712 23.8886 23.8886 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 ( 2368 PWs) bands (ev): -64.9657 -64.9657 -36.0190 -36.0190 -33.4037 -33.4037 -21.2880 -21.2880 -21.2837 -21.2837 -12.8349 -12.8349 -12.1937 -12.1937 -12.1917 -12.1917 16.6943 16.6943 17.1054 17.1054 17.4237 17.4237 18.0770 18.0770 18.7706 18.7706 19.0321 19.0321 22.3677 22.3677 22.5108 22.5108 23.6515 23.6515 23.6820 23.6820 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): -64.9649 -64.9649 -36.0153 -36.0153 -33.4069 -33.4069 -21.3048 -21.3048 -21.2807 -21.2807 -12.8468 -12.8468 -12.2157 -12.2157 -12.1921 -12.1921 16.6786 16.6786 17.0457 17.0457 17.3523 17.3523 18.2758 18.2758 18.7771 18.7771 19.6583 19.6583 22.2613 22.2613 22.4043 22.4043 23.6601 23.6601 23.8587 23.8587 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 ( 2368 PWs) bands (ev): -64.9640 -64.9640 -36.0118 -36.0118 -33.4101 -33.4101 -21.3114 -21.3114 -21.2870 -21.2870 -12.8599 -12.8599 -12.2279 -12.2279 -12.2046 -12.2046 16.7552 16.7552 16.9984 16.9984 17.3491 17.3491 18.2506 18.2506 19.2897 19.2897 19.7751 19.7751 22.2098 22.2098 22.3316 22.3316 23.7823 23.7823 23.9178 23.9178 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): -64.9632 -64.9632 -36.0085 -36.0085 -33.4128 -33.4128 -21.3046 -21.3046 -21.3046 -21.3046 -12.8747 -12.8747 -12.2301 -12.2301 -12.2301 -12.2301 16.9509 16.9509 16.9509 16.9509 17.3570 17.3570 18.6617 18.6617 19.5173 19.5173 19.5173 19.5173 22.2380 22.2380 22.2380 22.2380 23.9299 23.9299 23.9299 23.9299 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 20.9855 ev ! total energy = -315.30480888 Ry Harris-Foulkes estimate = -315.30480888 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.68765214 Ry hartree contribution = 44.71748753 Ry xc contribution = -52.62779003 Ry ewald contribution = -248.70682658 Ry smearing contrib. (-TS) = -0.00002766 Ry convergence has been achieved in 9 iterations Writing output data file TiOs.save init_run : 0.44s CPU 0.50s WALL ( 1 calls) electrons : 15.49s CPU 16.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.37s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.53s CPU 13.96s WALL ( 10 calls) sum_band : 1.73s CPU 1.77s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.01s WALL ( 10 calls) newd : 0.23s CPU 0.24s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 735 calls) cegterg : 13.02s CPU 13.34s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.35s WALL ( 350 calls) addusdens : 0.06s CPU 0.07s WALL ( 10 calls) Called by *egterg: h_psi : 7.10s CPU 7.27s WALL ( 1630 calls) s_psi : 0.20s CPU 0.23s WALL ( 1630 calls) g_psi : 0.01s CPU 0.02s WALL ( 1245 calls) cdiaghg : 5.04s CPU 5.05s WALL ( 1560 calls) cegterg:over : 0.38s CPU 0.37s WALL ( 1245 calls) cegterg:upda : 0.20s CPU 0.26s WALL ( 1245 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 385 calls) cdiaghg:chol : 0.28s CPU 0.26s WALL ( 1560 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 1560 calls) cdiaghg:para : 0.40s CPU 0.33s WALL ( 3120 calls) Called by h_psi: h_psi:vloc : 6.31s CPU 6.41s WALL ( 1630 calls) h_psi:vnl : 0.78s CPU 0.84s WALL ( 1630 calls) add_vuspsi : 0.44s CPU 0.46s WALL ( 1630 calls) General routines calbec : 0.46s CPU 0.50s WALL ( 1980 calls) fft : 0.01s CPU 0.02s WALL ( 192 calls) fftw : 7.05s CPU 7.22s WALL ( 165644 calls) Parallel routines fft_scatter : 3.74s CPU 3.68s WALL ( 165836 calls) PWSCF : 17.80s CPU 19.19s WALL This run was terminated on: 21: 3:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=