Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:51 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 41 24 7 1191 546 87 Max 42 25 8 1194 557 90 Sum 1481 885 261 42931 19837 3191 bravais-lattice index = 14 lattice parameter (alat) = 7.0468 a.u. unit-cell volume = 349.9239 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.046788 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 42931 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19837 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 146, 40) NL pseudopotentials 0.08 Mb ( 73, 76) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1193) G-vector shells 0.00 Mb ( 285) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 146, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 76, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99943, renormalised to 32.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 20.4 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 3.0 secs total energy = -254.59907243 Ry Harris-Foulkes estimate = -256.14346240 Ry estimated scf accuracy < 1.98269101 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 4.0 total cpu time spent up to now is 4.3 secs total energy = -254.32821567 Ry Harris-Foulkes estimate = -257.07375550 Ry estimated scf accuracy < 7.29978149 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 3.9 total cpu time spent up to now is 5.3 secs total energy = -255.63318461 Ry Harris-Foulkes estimate = -255.66337038 Ry estimated scf accuracy < 0.09555292 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 4.0 total cpu time spent up to now is 6.5 secs total energy = -255.68605831 Ry Harris-Foulkes estimate = -255.71469683 Ry estimated scf accuracy < 0.05926222 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 7.4 secs total energy = -255.69930337 Ry Harris-Foulkes estimate = -255.69964212 Ry estimated scf accuracy < 0.00117558 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 4.4 total cpu time spent up to now is 8.9 secs total energy = -255.70197091 Ry Harris-Foulkes estimate = -255.70255351 Ry estimated scf accuracy < 0.00319570 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 1.1 total cpu time spent up to now is 9.5 secs total energy = -255.70166157 Ry Harris-Foulkes estimate = -255.70203650 Ry estimated scf accuracy < 0.00145564 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 2.8 total cpu time spent up to now is 10.4 secs total energy = -255.70181942 Ry Harris-Foulkes estimate = -255.70181618 Ry estimated scf accuracy < 0.00014287 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 3.9 total cpu time spent up to now is 11.5 secs total energy = -255.70184005 Ry Harris-Foulkes estimate = -255.70184485 Ry estimated scf accuracy < 0.00011295 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 12.2 secs total energy = -255.70188507 Ry Harris-Foulkes estimate = -255.70184082 Ry estimated scf accuracy < 0.00009322 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.1 total cpu time spent up to now is 12.9 secs total energy = -255.70171009 Ry Harris-Foulkes estimate = -255.70189339 Ry estimated scf accuracy < 0.00027063 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 4.3 total cpu time spent up to now is 14.3 secs total energy = -255.70191175 Ry Harris-Foulkes estimate = -255.70201932 Ry estimated scf accuracy < 0.00081946 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 15.0 secs total energy = -255.70186115 Ry Harris-Foulkes estimate = -255.70191783 Ry estimated scf accuracy < 0.00051428 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 2.8 total cpu time spent up to now is 15.9 secs total energy = -255.70189887 Ry Harris-Foulkes estimate = -255.70187623 Ry estimated scf accuracy < 0.00023550 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16.6 secs total energy = -255.70175346 Ry Harris-Foulkes estimate = -255.70189985 Ry estimated scf accuracy < 0.00030778 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.9 total cpu time spent up to now is 17.8 secs total energy = -255.70182905 Ry Harris-Foulkes estimate = -255.70182845 Ry estimated scf accuracy < 0.00002021 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 18.5 secs total energy = -255.70182676 Ry Harris-Foulkes estimate = -255.70182916 Ry estimated scf accuracy < 0.00002241 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 19.2 secs total energy = -255.70182690 Ry Harris-Foulkes estimate = -255.70182688 Ry estimated scf accuracy < 0.00001588 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -255.70182698 Ry Harris-Foulkes estimate = -255.70182692 Ry estimated scf accuracy < 0.00001553 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 1.0 total cpu time spent up to now is 20.6 secs total energy = -255.70182294 Ry Harris-Foulkes estimate = -255.70182699 Ry estimated scf accuracy < 0.00001521 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 21.3 secs total energy = -255.70182253 Ry Harris-Foulkes estimate = -255.70182338 Ry estimated scf accuracy < 0.00000536 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.3 secs total energy = -255.70182385 Ry Harris-Foulkes estimate = -255.70182330 Ry estimated scf accuracy < 0.00000093 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 1.4 total cpu time spent up to now is 23.0 secs total energy = -255.70182403 Ry Harris-Foulkes estimate = -255.70182392 Ry estimated scf accuracy < 0.00000254 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 1.6 total cpu time spent up to now is 23.8 secs total energy = -255.70182305 Ry Harris-Foulkes estimate = -255.70182407 Ry estimated scf accuracy < 0.00000306 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 2.2 total cpu time spent up to now is 24.6 secs total energy = -255.70182299 Ry Harris-Foulkes estimate = -255.70182318 Ry estimated scf accuracy < 0.00000070 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.5 total cpu time spent up to now is 25.5 secs total energy = -255.70182308 Ry Harris-Foulkes estimate = -255.70182308 Ry estimated scf accuracy < 0.00000010 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.6 total cpu time spent up to now is 26.3 secs total energy = -255.70182309 Ry Harris-Foulkes estimate = -255.70182308 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.1 total cpu time spent up to now is 27.0 secs total energy = -255.70182309 Ry Harris-Foulkes estimate = -255.70182309 Ry estimated scf accuracy < 0.00000009 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.1 total cpu time spent up to now is 27.7 secs total energy = -255.70182310 Ry Harris-Foulkes estimate = -255.70182309 Ry estimated scf accuracy < 0.00000011 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 28.4 secs total energy = -255.70182310 Ry Harris-Foulkes estimate = -255.70182311 Ry estimated scf accuracy < 0.00000014 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 29.1 secs total energy = -255.70182311 Ry Harris-Foulkes estimate = -255.70182310 Ry estimated scf accuracy < 0.00000013 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 29.8 secs total energy = -255.70182310 Ry Harris-Foulkes estimate = -255.70182311 Ry estimated scf accuracy < 0.00000015 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 30.5 secs total energy = -255.70182309 Ry Harris-Foulkes estimate = -255.70182310 Ry estimated scf accuracy < 0.00000012 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 31.2 secs total energy = -255.70182302 Ry Harris-Foulkes estimate = -255.70182309 Ry estimated scf accuracy < 0.00000011 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.9 total cpu time spent up to now is 32.4 secs total energy = -255.70182303 Ry Harris-Foulkes estimate = -255.70182309 Ry estimated scf accuracy < 0.00000009 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.1 total cpu time spent up to now is 33.6 secs total energy = -255.70182306 Ry Harris-Foulkes estimate = -255.70182307 Ry estimated scf accuracy < 0.00000003 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 1.3 total cpu time spent up to now is 34.3 secs total energy = -255.70182306 Ry Harris-Foulkes estimate = -255.70182306 Ry estimated scf accuracy < 0.00000001 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-11, avg # of iterations = 2.4 total cpu time spent up to now is 35.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -67.5416 -67.5416 -38.9685 -38.9685 -29.2674 -29.2674 -29.2674 -29.2674 -11.8189 -11.8189 -11.0134 -11.0134 -11.0134 -11.0134 3.0782 3.0782 4.0893 4.0893 4.0893 4.0893 5.5889 5.5889 5.5889 5.5889 5.6062 5.6062 5.6439 5.6439 5.8816 5.8816 5.8816 5.8816 7.4656 7.4656 7.4656 7.4656 8.0063 8.0063 13.3569 13.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 2485 PWs) bands (ev): -67.5414 -67.5414 -38.9704 -38.9704 -29.2863 -29.2863 -29.2660 -29.2660 -11.7164 -11.7164 -11.0086 -11.0086 -10.8372 -10.8372 2.7595 2.7595 3.7307 3.7307 3.9823 3.9823 4.9472 4.9472 5.1047 5.1047 5.1380 5.1380 5.5308 5.5308 5.6776 5.6776 5.8214 5.8214 7.6130 7.6130 8.4642 8.4642 8.8131 8.8131 13.3614 13.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2493 PWs) bands (ev): -67.5410 -67.5410 -38.9750 -38.9750 -29.3287 -29.3287 -29.2631 -29.2631 -11.5813 -11.5813 -10.9978 -10.9978 -10.2684 -10.2684 1.2464 1.2464 3.3270 3.3270 3.5822 3.5822 4.1801 4.1801 4.5629 4.5629 4.6628 4.6628 5.3897 5.3897 5.6786 5.6786 5.8196 5.8196 7.6676 7.6676 10.0089 10.0089 10.3202 10.3202 13.3743 13.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 2464 PWs) bands (ev): -67.5407 -67.5407 -38.9786 -38.9786 -29.3621 -29.3621 -29.2607 -29.2607 -11.5238 -11.5238 -10.9890 -10.9890 -9.6470 -9.6470 -0.1784 -0.1784 3.0986 3.0986 3.2137 3.2137 3.8640 3.8640 4.3278 4.3278 4.5610 4.5610 5.2802 5.2802 5.6853 5.6853 5.8241 5.8241 7.6944 7.6944 11.1097 11.1097 11.4154 11.4154 13.3913 13.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2476 PWs) bands (ev): -67.5412 -67.5412 -38.9724 -38.9724 -29.2952 -29.2952 -29.2749 -29.2749 -11.5998 -11.5998 -10.9065 -10.9065 -10.7717 -10.7717 2.5766 2.5766 3.3571 3.3571 3.8008 3.8008 4.2078 4.2078 4.7854 4.7854 5.2260 5.2260 5.3373 5.3373 5.3703 5.3703 5.7247 5.7247 8.4440 8.4440 8.7035 8.7035 9.2663 9.2663 13.8443 13.8443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 2495 PWs) bands (ev): -67.5409 -67.5409 -38.9770 -38.9770 -29.3338 -29.3338 -29.2757 -29.2757 -11.4545 -11.4545 -10.8541 -10.8541 -10.2530 -10.2530 1.2403 1.2403 2.7863 2.7863 3.3619 3.3619 3.6003 3.6003 4.3121 4.3121 4.8451 4.8451 5.2550 5.2550 5.3318 5.3318 5.7482 5.7482 8.6093 8.6093 10.0977 10.0977 10.5127 10.5127 14.0247 14.0247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 2465 PWs) bands (ev): -67.5405 -67.5405 -38.9807 -38.9807 -29.3666 -29.3666 -29.2739 -29.2739 -11.3979 -11.3979 -10.8406 -10.8406 -9.6334 -9.6334 -0.1773 -0.1773 2.4514 2.4514 3.1561 3.1561 3.2998 3.2998 4.1910 4.1910 4.6291 4.6291 5.2447 5.2447 5.3488 5.3488 5.6831 5.6831 8.6365 8.6365 11.1777 11.1777 11.5488 11.5488 14.0698 14.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2480 PWs) bands (ev): -67.5405 -67.5405 -38.9816 -38.9816 -29.3568 -29.3568 -29.2917 -29.2917 -11.3179 -11.3179 -10.4056 -10.4056 -10.1166 -10.1166 1.0322 1.0322 1.5807 1.5807 2.1852 2.1852 3.4307 3.4307 3.7981 3.7981 4.8535 4.8535 4.9858 4.9858 5.0169 5.0169 6.2329 6.2329 9.9938 9.9938 10.2965 10.2965 11.2674 11.2674 14.5548 14.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2489 PWs) bands (ev): -67.5402 -67.5402 -38.9853 -38.9853 -29.3839 -29.3839 -29.2956 -29.2956 -11.2725 -11.2725 -10.2906 -10.2906 -9.5817 -9.5817 -0.1873 -0.1873 1.3807 1.3807 1.6601 1.6601 3.1946 3.1946 3.6326 3.6326 4.7241 4.7241 4.8956 4.8956 5.0213 5.0213 6.4160 6.4160 10.1479 10.1479 11.2553 11.2553 12.0903 12.0903 14.7238 14.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2478 PWs) bands (ev): -67.5399 -67.5399 -38.9889 -38.9889 -29.4052 -29.4052 -29.3049 -29.3049 -11.2328 -11.2328 -9.8207 -9.8207 -9.3895 -9.3895 -0.3756 -0.3756 0.1080 0.1080 1.1569 1.1569 3.1762 3.1762 3.2780 3.2780 4.6699 4.6699 4.8569 4.8569 4.8932 4.8932 6.8014 6.8014 11.1183 11.1183 11.4040 11.4040 12.7617 12.7617 14.9413 14.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 2469 PWs) bands (ev): -67.5410 -67.5410 -38.9744 -38.9744 -29.2941 -29.2941 -29.2936 -29.2936 -11.4535 -11.4535 -10.8011 -10.8011 -10.7386 -10.7386 2.4424 2.4424 3.2658 3.2658 3.3368 3.3368 4.0556 4.0556 4.1103 4.1103 4.4287 4.4287 5.5169 5.5169 5.5395 5.5395 5.8186 5.8186 8.9125 8.9125 9.1140 9.1140 9.4988 9.4988 14.8941 14.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 2487 PWs) bands (ev): -67.5407 -67.5407 -38.9790 -38.9790 -29.3361 -29.3361 -29.2910 -29.2910 -11.2728 -11.2728 -10.7637 -10.7637 -10.2385 -10.2385 1.2348 1.2348 2.6821 2.6821 2.9283 2.9283 3.3009 3.3009 3.6626 3.6626 4.2820 4.2820 5.3662 5.3662 5.6062 5.6062 5.8748 5.8748 9.1437 9.1437 10.2710 10.2710 10.6270 10.6270 14.9853 14.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 2480 PWs) bands (ev): -67.5404 -67.5404 -38.9827 -38.9827 -29.3694 -29.3694 -29.2886 -29.2886 -11.2100 -11.2100 -10.7531 -10.7531 -9.6202 -9.6202 -0.1763 -0.1763 2.3754 2.3754 2.5795 2.5795 3.0595 3.0595 3.5998 3.5998 4.2881 4.2881 5.2060 5.2060 5.6310 5.6310 5.8318 5.8318 9.1819 9.1819 11.2899 11.2899 11.6381 11.6381 14.9877 14.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2479 PWs) bands (ev): -67.5403 -67.5403 -38.9836 -38.9836 -29.3555 -29.3555 -29.3106 -29.3106 -11.0676 -11.0676 -10.3771 -10.3771 -10.1074 -10.1074 1.0322 1.0322 1.5705 1.5705 2.1907 2.1907 2.8066 2.8066 3.0943 3.0943 3.7875 3.7875 5.5590 5.5590 5.6029 5.6029 6.2497 6.2497 10.2329 10.2329 10.5579 10.5579 11.3065 11.3065 15.7563 15.7563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 2482 PWs) bands (ev): -67.5400 -67.5400 -38.9872 -38.9872 -29.3833 -29.3833 -29.3135 -29.3135 -11.0140 -11.0140 -10.2702 -10.2702 -9.5708 -9.5708 -0.1859 -0.1859 1.3727 1.3727 1.6730 1.6730 2.5299 2.5299 2.9669 2.9669 3.7351 3.7351 5.4806 5.4806 5.6246 5.6246 6.4261 6.4261 10.4086 10.4086 11.4299 11.4299 12.1199 12.1199 15.9335 15.9335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2486 PWs) bands (ev): -67.5397 -67.5397 -38.9909 -38.9909 -29.4038 -29.4038 -29.3237 -29.3237 -10.9683 -10.9683 -9.8007 -9.8007 -9.3825 -9.3825 -0.3723 -0.3723 0.1038 0.1038 1.1762 1.1762 2.5116 2.5116 2.6114 2.6114 3.6546 3.6546 5.5072 5.5072 5.5604 5.5604 6.8042 6.8042 11.3044 11.3044 11.5904 11.5904 12.7778 12.7778 16.1911 16.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2482 PWs) bands (ev): -67.5400 -67.5400 -38.9881 -38.9881 -29.3529 -29.3529 -29.3521 -29.3521 -10.6005 -10.6005 -10.1891 -10.1891 -10.0353 -10.0353 0.9304 0.9304 1.2987 1.2987 1.7806 1.7806 2.1961 2.1961 2.2662 2.2662 2.3397 2.3397 6.0809 6.0809 6.1192 6.1192 6.3578 6.3578 10.9214 10.9214 11.1825 11.1825 11.5973 11.5973 16.6376 16.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 2456 PWs) bands (ev): -67.5397 -67.5397 -38.9917 -38.9917 -29.3854 -29.3854 -29.3500 -29.3500 -10.4827 -10.4827 -10.1078 -10.1078 -9.5321 -9.5321 -0.1924 -0.1924 1.1294 1.1294 1.6014 1.6014 1.7564 1.7564 1.8147 1.8147 2.2882 2.2882 6.1828 6.1828 6.2702 6.2702 6.5136 6.5136 11.1788 11.1788 11.8722 11.8722 12.3076 12.3076 16.8319 16.8319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2452 PWs) bands (ev): -67.5394 -67.5394 -38.9953 -38.9953 -29.4006 -29.4006 -29.3652 -29.3652 -10.3447 -10.3447 -9.7033 -9.7033 -9.3665 -9.3665 -0.3648 -0.3648 0.0564 0.0564 1.2176 1.2176 1.5212 1.5212 1.7364 1.7364 1.8020 1.8020 6.3727 6.3727 6.4063 6.4063 6.8113 6.8113 11.8804 11.8804 12.1397 12.1397 12.8497 12.8497 16.6188 16.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2467 PWs) bands (ev): -67.5391 -67.5391 -38.9989 -38.9989 -29.3981 -29.3981 -29.3980 -29.3980 -9.9877 -9.9877 -9.3739 -9.3739 -9.3394 -9.3394 -0.3764 -0.3764 -0.3349 -0.3349 0.4494 0.4494 1.2187 1.2187 1.2319 1.2319 1.3372 1.3372 6.7839 6.7839 6.8039 6.8039 6.8360 6.8360 12.5305 12.5305 12.5822 12.5822 13.1244 13.1244 16.1601 16.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1301 ev ! total energy = -255.70182306 Ry Harris-Foulkes estimate = -255.70182306 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.59877004 Ry hartree contribution = 72.61607024 Ry xc contribution = -62.60061552 Ry ewald contribution = -147.11850774 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 38 iterations Writing output data file WO3.save init_run : 0.44s CPU 0.48s WALL ( 1 calls) electrons : 32.18s CPU 33.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.31s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 26.01s CPU 26.89s WALL ( 38 calls) sum_band : 5.05s CPU 5.15s WALL ( 38 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 39 calls) v_h : 0.01s CPU 0.01s WALL ( 39 calls) v_xc : 0.09s CPU 0.10s WALL ( 39 calls) newd : 0.89s CPU 0.91s WALL ( 39 calls) mix_rho : 0.09s CPU 0.08s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 1540 calls) cegterg : 25.04s CPU 25.73s WALL ( 760 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.93s WALL ( 760 calls) addusdens : 0.58s CPU 0.59s WALL ( 38 calls) Called by *egterg: h_psi : 14.75s CPU 15.19s WALL ( 2397 calls) s_psi : 0.60s CPU 0.64s WALL ( 2397 calls) g_psi : 0.02s CPU 0.04s WALL ( 1617 calls) cdiaghg : 7.99s CPU 8.04s WALL ( 2377 calls) cegterg:over : 0.62s CPU 0.69s WALL ( 1617 calls) cegterg:upda : 0.40s CPU 0.45s WALL ( 1617 calls) cegterg:last : 0.29s CPU 0.27s WALL ( 765 calls) cdiaghg:chol : 0.43s CPU 0.43s WALL ( 2377 calls) cdiaghg:inve : 0.16s CPU 0.18s WALL ( 2377 calls) cdiaghg:para : 0.50s CPU 0.51s WALL ( 4754 calls) Called by h_psi: h_psi:vloc : 13.18s CPU 13.52s WALL ( 2397 calls) h_psi:vnl : 1.55s CPU 1.65s WALL ( 2397 calls) add_vuspsi : 0.81s CPU 0.81s WALL ( 2397 calls) General routines calbec : 1.05s CPU 1.14s WALL ( 3157 calls) fft : 0.28s CPU 0.24s WALL ( 1193 calls) ffts : 0.04s CPU 0.03s WALL ( 308 calls) fftw : 14.91s CPU 15.27s WALL ( 347432 calls) interpolate : 0.12s CPU 0.09s WALL ( 308 calls) Parallel routines fft_scatter : 7.76s CPU 7.82s WALL ( 348933 calls) PWSCF : 34.39s CPU 36.23s WALL This run was terminated on: 20:59:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=