Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:13 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 49 30 9 1601 738 121 Max 50 31 10 1606 757 124 Sum 1789 1085 325 57747 26865 4385 bravais-lattice index = 14 lattice parameter (alat) = 7.7895 a.u. unit-cell volume = 472.6291 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 7.789451 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 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) N 5.00 14.00670 N( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 57747 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26865 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 200, 74) NL pseudopotentials 0.24 Mb ( 100, 158) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1606) G-vector shells 0.00 Mb ( 353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 200, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.36 Mb ( 158, 2, 74) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 61.99826, renormalised to 62.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -555.31446478 Ry Harris-Foulkes estimate = -557.28950878 Ry estimated scf accuracy < 2.51917552 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.2 secs total energy = -554.81467987 Ry Harris-Foulkes estimate = -558.50228306 Ry estimated scf accuracy < 10.10422908 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.3 secs total energy = -556.64857373 Ry Harris-Foulkes estimate = -556.76754798 Ry estimated scf accuracy < 0.36208283 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -556.68441535 Ry Harris-Foulkes estimate = -556.69672291 Ry estimated scf accuracy < 0.04458569 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 2.1 total cpu time spent up to now is 17.2 secs total energy = -556.68336793 Ry Harris-Foulkes estimate = -556.68823928 Ry estimated scf accuracy < 0.01110985 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20.5 secs total energy = -556.68601629 Ry Harris-Foulkes estimate = -556.68631739 Ry estimated scf accuracy < 0.00075855 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 2.4 total cpu time spent up to now is 23.1 secs total energy = -556.68613788 Ry Harris-Foulkes estimate = -556.68614677 Ry estimated scf accuracy < 0.00001857 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 3.5 total cpu time spent up to now is 26.8 secs total energy = -556.68614633 Ry Harris-Foulkes estimate = -556.68615025 Ry estimated scf accuracy < 0.00000833 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.0 total cpu time spent up to now is 29.4 secs total energy = -556.68614823 Ry Harris-Foulkes estimate = -556.68614841 Ry estimated scf accuracy < 0.00000043 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 32.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -55.1409 -55.1409 -55.0509 -55.0509 -55.0509 -55.0509 -26.6671 -26.6671 -26.6671 -26.6671 -26.4022 -26.4022 -17.4552 -17.4552 -17.0931 -17.0931 -17.0931 -17.0931 -16.7386 -16.7386 -16.5488 -16.5488 -16.5488 -16.5488 0.3386 0.3386 2.7120 2.7120 3.8355 3.8355 3.8355 3.8355 13.3701 13.3701 13.3701 13.3701 14.1617 14.1617 14.5759 14.5759 14.5759 14.5759 14.5862 14.5862 15.6509 15.6509 16.0859 16.0859 16.0859 16.0859 16.8042 16.8042 16.8042 16.8042 17.1495 17.1495 18.1366 18.1366 18.1620 18.1620 18.1620 18.1620 19.4041 19.4041 19.4041 19.4041 19.7539 19.7539 20.3030 20.3030 20.3030 20.3030 22.0882 22.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3339 PWs) bands (ev): -55.1356 -55.1356 -55.0562 -55.0562 -55.0508 -55.0508 -26.6671 -26.6671 -26.6519 -26.6519 -26.4185 -26.4185 -17.4230 -17.4230 -17.0920 -17.0920 -17.0701 -17.0701 -16.7487 -16.7487 -16.6038 -16.6038 -16.5696 -16.5696 0.5673 0.5673 2.8944 2.8944 3.8528 3.8528 4.0616 4.0616 12.7719 12.7719 13.1920 13.1920 13.8172 13.8172 14.1666 14.1666 14.3171 14.3171 14.6631 14.6631 14.7205 14.7205 15.6669 15.6669 16.3281 16.3281 16.5178 16.5178 17.1609 17.1609 17.3196 17.3196 17.4570 17.4570 17.5369 17.5369 17.5704 17.5704 19.3053 19.3053 20.2954 20.2954 20.4089 20.4089 20.6412 20.6412 21.7780 21.7780 22.7054 22.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9152 0.9152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3354 PWs) bands (ev): -55.1219 -55.1219 -55.0699 -55.0699 -55.0508 -55.0508 -26.6676 -26.6676 -26.6130 -26.6130 -26.4601 -26.4601 -17.3459 -17.3459 -17.0834 -17.0834 -17.0122 -17.0122 -16.7814 -16.7814 -16.7334 -16.7334 -16.6113 -16.6113 1.0798 1.0798 3.2771 3.2771 3.9108 3.9108 4.5792 4.5792 11.4420 11.4420 12.8993 12.8993 12.9293 12.9293 13.4439 13.4439 13.7466 13.7466 13.7786 13.7786 14.1036 14.1036 14.8498 14.8498 16.3955 16.3955 16.5883 16.5883 16.8368 16.8368 16.8979 16.8979 17.0287 17.0287 18.6579 18.6579 18.6917 18.6917 18.9618 18.9618 20.4512 20.4512 21.6142 21.6142 21.6667 21.6667 22.2450 22.2450 22.5833 22.5833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3265 0.3265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -55.1109 -55.1109 -55.0809 -55.0809 -55.0508 -55.0508 -26.6679 -26.6679 -26.5813 -26.5813 -26.4930 -26.4930 -17.2981 -17.2981 -17.0669 -17.0669 -16.9692 -16.9692 -16.8194 -16.8194 -16.8129 -16.8129 -16.6311 -16.6311 1.3734 1.3734 3.4616 3.4616 3.9715 3.9715 4.8838 4.8838 10.7962 10.7962 12.1540 12.1540 12.8162 12.8162 12.9254 12.9254 13.3101 13.3101 13.6228 13.6228 13.9615 13.9615 14.9552 14.9552 16.3470 16.3470 16.5445 16.5445 16.6411 16.6411 16.6894 16.6894 16.8713 16.8713 18.6411 18.6411 20.2779 20.2779 20.4643 20.4643 20.5447 20.5447 20.6348 20.6348 20.6654 20.6654 22.4481 22.4481 22.7629 22.7629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1559 0.1559 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3349 PWs) bands (ev): -55.1306 -55.1306 -55.0584 -55.0584 -55.0537 -55.0537 -26.6596 -26.6596 -26.6460 -26.6460 -26.4339 -26.4339 -17.3985 -17.3985 -17.0918 -17.0918 -17.0518 -17.0518 -16.7544 -16.7544 -16.6637 -16.6637 -16.5729 -16.5729 0.7943 0.7943 3.0815 3.0815 3.9713 3.9713 4.1863 4.1863 12.4587 12.4587 12.7103 12.7103 13.3823 13.3823 13.7635 13.7635 14.1262 14.1262 14.6070 14.6070 14.7464 14.7464 15.3433 15.3433 15.5011 15.5011 16.4186 16.4186 16.7830 16.7830 17.2056 17.2056 17.2738 17.2738 17.3280 17.3280 17.8421 17.8421 19.8046 19.8046 20.6053 20.6053 20.8907 20.8907 21.2629 21.2629 22.5525 22.5525 22.7968 22.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3339 PWs) bands (ev): -55.1176 -55.1176 -55.0703 -55.0703 -55.0547 -55.0547 -26.6571 -26.6571 -26.6126 -26.6126 -26.4736 -26.4736 -17.3396 -17.3396 -17.0810 -17.0810 -17.0163 -17.0163 -16.8088 -16.8088 -16.7264 -16.7264 -16.6121 -16.6121 1.3060 1.3060 3.4781 3.4781 4.0613 4.0613 4.6705 4.6705 11.2245 11.2245 12.1410 12.1410 12.8599 12.8599 13.1168 13.1168 13.5705 13.5705 13.7470 13.7470 14.0325 14.0325 14.7592 14.7592 15.3236 15.3236 15.6571 15.6571 16.1603 16.1603 17.2734 17.2734 17.7868 17.7868 18.6546 18.6546 18.7418 18.7418 19.6582 19.6582 21.3903 21.3903 21.6770 21.6770 21.8895 21.8895 22.1702 22.1702 22.5171 22.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3356 PWs) bands (ev): -55.1069 -55.1069 -55.0808 -55.0808 -55.0548 -55.0548 -26.6572 -26.6572 -26.5824 -26.5824 -26.5057 -26.5057 -17.3033 -17.3033 -17.0585 -17.0585 -17.0066 -17.0066 -16.8729 -16.8729 -16.7240 -16.7240 -16.6444 -16.6444 1.6014 1.6014 3.6713 3.6713 4.1225 4.1225 4.9753 4.9753 10.5898 10.5898 11.7505 11.7505 12.3937 12.3937 12.8341 12.8341 13.1283 13.1283 13.3960 13.3960 13.8874 13.8874 14.8468 14.8468 15.3186 15.3186 15.4087 15.4087 15.8605 15.8605 17.2943 17.2943 17.7227 17.7227 19.3893 19.3893 20.2959 20.2959 20.5115 20.5115 20.5747 20.5747 20.7726 20.7726 21.6773 21.6773 22.4277 22.4277 22.7250 22.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3347 PWs) bands (ev): -55.1061 -55.1061 -55.0733 -55.0733 -55.0630 -55.0630 -26.6349 -26.6349 -26.6053 -26.6053 -26.5086 -26.5086 -17.3222 -17.3222 -17.0788 -17.0788 -17.0301 -17.0301 -16.8476 -16.8476 -16.7276 -16.7276 -16.6112 -16.6112 1.8222 1.8222 3.9100 3.9100 4.2910 4.2910 5.0174 5.0174 10.6877 10.6877 10.8923 10.8923 12.5665 12.5665 12.7808 12.7808 13.0380 13.0380 13.3453 13.3453 13.5440 13.5440 14.0131 14.0131 14.5144 14.5144 14.7081 14.7081 15.4239 15.4239 18.3865 18.3865 18.5015 18.5015 19.0150 19.0150 19.7060 19.7060 20.4103 20.4103 21.9426 21.9426 22.0310 22.0310 22.2160 22.2160 22.2765 22.2765 22.5555 22.5555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9070 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3352 PWs) bands (ev): -55.0958 -55.0958 -55.0808 -55.0808 -55.0658 -55.0658 -26.6278 -26.6278 -26.5847 -26.5847 -26.5391 -26.5391 -17.3106 -17.3106 -17.0756 -17.0756 -17.0439 -17.0439 -16.8660 -16.8660 -16.7261 -16.7261 -16.6118 -16.6118 2.1256 2.1256 4.1155 4.1155 4.4020 4.4020 5.2894 5.2894 10.1506 10.1506 10.5148 10.5148 12.2998 12.2998 12.5357 12.5357 12.7163 12.7163 12.7771 12.7771 13.3991 13.3991 13.9880 13.9880 14.1683 14.1683 14.7402 14.7402 15.0592 15.0592 18.5477 18.5477 18.7272 18.7272 20.2740 20.2740 20.4419 20.4419 21.0127 21.0127 21.1934 21.1934 21.3094 21.3094 22.2599 22.2599 22.4852 22.4852 22.7220 22.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4885 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -55.0808 -55.0808 -55.0807 -55.0807 -55.0807 -55.0807 -26.5952 -26.5952 -26.5822 -26.5822 -26.5775 -26.5775 -17.3129 -17.3129 -17.1011 -17.1011 -17.0422 -17.0422 -16.8496 -16.8496 -16.7554 -16.7554 -16.5847 -16.5847 2.4370 2.4370 4.3036 4.3036 4.5756 4.5756 5.5406 5.5406 9.8724 9.8724 9.9080 9.9080 12.2702 12.2702 12.2925 12.2925 12.4430 12.4430 12.4531 12.4531 12.7698 12.7698 13.7078 13.7078 14.1356 14.1356 14.6171 14.6171 14.7077 14.7077 18.8262 18.8262 19.8625 19.8625 20.6376 20.6376 20.8258 20.8258 20.9256 20.9256 21.0555 21.0555 21.7717 21.7717 21.9089 21.9089 22.8047 22.8047 23.0937 23.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -55.1259 -55.1259 -55.0583 -55.0583 -55.0583 -55.0583 -26.6495 -26.6495 -26.6437 -26.6437 -26.4484 -26.4484 -17.3839 -17.3839 -17.0947 -17.0947 -17.0308 -17.0308 -16.7748 -16.7748 -16.7013 -16.7013 -16.5685 -16.5685 1.0195 1.0195 3.2729 3.2729 4.1748 4.1748 4.2267 4.2267 12.2154 12.2154 12.3202 12.3202 12.7867 12.7867 13.5257 13.5257 13.9990 13.9990 14.1425 14.1425 14.9238 14.9238 15.0514 15.0514 15.1882 15.1882 15.7035 15.7035 16.9740 16.9740 17.0481 17.0481 17.2738 17.2738 17.4224 17.4224 17.5315 17.5315 20.6250 20.6250 20.6253 20.6253 21.0292 21.0292 22.6915 22.6915 22.7858 22.7858 22.8040 22.8041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3348 PWs) bands (ev): -55.1137 -55.1137 -55.0705 -55.0705 -55.0583 -55.0583 -26.6482 -26.6482 -26.6124 -26.6124 -26.4860 -26.4860 -17.3482 -17.3482 -17.0843 -17.0843 -17.0040 -17.0040 -16.8624 -16.8624 -16.7020 -16.7020 -16.5956 -16.5956 1.5297 1.5297 3.6828 3.6828 4.2452 4.2452 4.7318 4.7318 11.0198 11.0198 11.8550 11.8550 12.1418 12.1418 13.0176 13.0176 13.3973 13.3973 13.5831 13.5831 13.9087 13.9087 14.4328 14.4328 14.9245 14.9245 15.0791 15.0791 16.4947 16.4947 17.1824 17.1824 17.5256 17.5256 18.6571 18.6571 18.7590 18.7590 20.3999 20.3999 21.7113 21.7113 21.8203 21.8203 22.1296 22.1296 22.4297 22.4297 22.9978 22.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9546 0.9546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3342 PWs) bands (ev): -55.1034 -55.1034 -55.0808 -55.0808 -55.0582 -55.0582 -26.6485 -26.6485 -26.5836 -26.5836 -26.5168 -26.5168 -17.3258 -17.3258 -17.0502 -17.0502 -17.0269 -17.0269 -16.9072 -16.9072 -16.6687 -16.6687 -16.6385 -16.6385 1.8267 1.8267 3.8859 3.8859 4.2983 4.2983 5.0457 5.0457 10.3953 10.3953 11.5757 11.5757 11.7285 11.7285 12.6860 12.6860 13.0344 13.0344 13.1246 13.1246 13.6989 13.6989 14.4396 14.4396 14.7109 14.7109 15.0253 15.0253 16.2448 16.2448 17.2978 17.2978 17.4460 17.4460 20.0736 20.0736 20.3710 20.3710 20.4437 20.4437 20.6371 20.6371 20.9614 20.9614 22.4088 22.4088 22.6220 22.6220 23.0029 23.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.4558 0.4558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3353 PWs) bands (ev): -55.1033 -55.1033 -55.0733 -55.0733 -55.0658 -55.0658 -26.6296 -26.6296 -26.6054 -26.6054 -26.5179 -26.5179 -17.3580 -17.3580 -17.0985 -17.0985 -17.0013 -17.0013 -16.9138 -16.9138 -16.6684 -16.6684 -16.5809 -16.5809 2.0436 2.0436 4.1286 4.1286 4.5191 4.5191 5.0407 5.0407 10.5132 10.5132 10.7027 10.7027 11.6590 11.6590 12.6572 12.6572 12.9755 12.9755 13.2451 13.2451 13.3894 13.3894 13.4960 13.4960 14.2552 14.2552 14.3459 14.3459 16.0563 16.0563 17.7542 17.7542 18.6596 18.6596 18.8228 18.8228 19.7486 19.7486 21.1818 21.1818 21.9176 21.9176 22.0774 22.0774 22.2926 22.2926 22.4501 22.4501 22.5916 22.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3354 PWs) bands (ev): -55.0938 -55.0938 -55.0807 -55.0807 -55.0677 -55.0677 -26.6246 -26.6246 -26.5857 -26.5857 -26.5459 -26.5459 -17.3595 -17.3595 -17.1111 -17.1111 -17.0127 -17.0127 -16.9200 -16.9200 -16.6450 -16.6450 -16.5847 -16.5847 2.3482 2.3482 4.3472 4.3472 4.6238 4.6238 5.3213 5.3213 9.9785 9.9785 10.3514 10.3514 11.3838 11.3838 12.4606 12.4606 12.5816 12.5816 12.7808 12.7808 13.0991 13.0991 13.3426 13.3426 14.1171 14.1171 14.2715 14.2715 15.7938 15.7938 17.9978 17.9978 18.7181 18.7181 20.4437 20.4437 20.5894 20.5894 21.1665 21.1665 21.2913 21.2913 21.5694 21.5694 22.2739 22.2739 22.5865 22.5865 22.9664 22.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4564 0.4564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3344 PWs) bands (ev): -55.0808 -55.0808 -55.0807 -55.0807 -55.0807 -55.0807 -26.6006 -26.6006 -26.5809 -26.5809 -26.5782 -26.5782 -17.3723 -17.3723 -17.1442 -17.1442 -17.0070 -17.0070 -16.9185 -16.9185 -16.6412 -16.6412 -16.5575 -16.5575 2.6610 2.6610 4.5474 4.5474 4.8077 4.8077 5.5696 5.5696 9.7102 9.7102 9.7493 9.7493 11.1524 11.1524 12.3143 12.3143 12.4154 12.4154 12.5460 12.5460 12.6475 12.6475 12.7699 12.7699 14.0746 14.0746 14.1384 14.1384 15.5082 15.5082 18.3108 18.3108 20.2790 20.2790 20.5782 20.5782 20.6181 20.6181 20.8031 20.8031 21.5811 21.5811 21.9419 21.9419 22.0576 22.0576 22.8509 22.8509 23.1575 23.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3344 PWs) bands (ev): -55.0957 -55.0957 -55.0732 -55.0732 -55.0732 -55.0732 -26.6186 -26.6186 -26.6006 -26.6006 -26.5418 -26.5418 -17.4103 -17.4103 -17.1568 -17.1568 -16.9676 -16.9676 -16.9595 -16.9595 -16.5978 -16.5978 -16.5356 -16.5356 2.5595 2.5595 4.6206 4.6206 4.9778 4.9778 5.1802 5.1802 10.1072 10.1072 10.1529 10.1529 10.4894 10.4894 12.1625 12.1625 12.7989 12.7989 12.9028 12.9028 13.0632 13.0632 13.1841 13.1841 13.2201 13.2201 13.3236 13.3236 17.0710 17.0710 17.0864 17.0864 19.6926 19.6926 19.6933 19.6933 19.8951 19.8951 21.9733 21.9733 22.1460 22.1460 22.3220 22.3220 22.5251 22.5251 22.5920 22.5920 22.6280 22.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3330 PWs) bands (ev): -55.0882 -55.0882 -55.0807 -55.0807 -55.0731 -55.0731 -26.6157 -26.6157 -26.5865 -26.5865 -26.5628 -26.5628 -17.4306 -17.4306 -17.1900 -17.1900 -16.9765 -16.9765 -16.9490 -16.9490 -16.5573 -16.5573 -16.5277 -16.5277 2.8715 2.8715 4.8758 4.8758 5.0938 5.0938 5.4631 5.4631 9.5975 9.5975 9.8881 9.8881 10.1414 10.1414 11.9352 11.9352 12.3829 12.3829 12.5330 12.5330 12.8248 12.8248 13.0000 13.0000 13.0698 13.0698 13.1639 13.1639 16.8314 16.8314 17.4915 17.4915 19.7338 19.7338 21.0293 21.0293 21.1638 21.1638 21.4260 21.4260 21.5951 21.5951 22.3400 22.3400 22.4716 22.4716 22.9158 22.9158 23.0099 23.0099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3332 PWs) bands (ev): -55.0807 -55.0807 -55.0806 -55.0806 -55.0806 -55.0806 -26.6092 -26.6092 -26.5804 -26.5804 -26.5798 -26.5798 -17.4592 -17.4592 -17.2272 -17.2272 -16.9685 -16.9685 -16.9508 -16.9508 -16.5215 -16.5215 -16.5029 -16.5029 3.1922 3.1922 5.1315 5.1315 5.3184 5.3184 5.6822 5.6822 9.3427 9.3427 9.3790 9.3790 9.7864 9.7864 11.6730 11.6730 12.2710 12.2710 12.3482 12.3482 12.3998 12.3998 12.5676 12.5676 12.9328 12.9328 12.9522 12.9522 16.8835 16.8835 17.6862 17.6862 21.1140 21.1140 21.1626 21.1626 21.3084 21.3084 21.4086 21.4086 22.1119 22.1119 22.1149 22.1149 22.7809 22.7809 23.1140 23.1140 23.3077 23.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -55.0806 -55.0806 -55.0806 -55.0806 -55.0806 -55.0806 -26.6131 -26.6131 -26.5806 -26.5806 -26.5806 -26.5806 -17.4947 -17.4947 -17.2645 -17.2645 -16.9568 -16.9568 -16.9568 -16.9568 -16.4760 -16.4760 -16.4760 -16.4760 3.5221 3.5221 5.5027 5.5027 5.5027 5.5027 5.8930 5.8930 9.1046 9.1046 9.1046 9.1046 9.1528 9.1528 11.3620 11.3620 12.1979 12.1979 12.1979 12.1979 12.3260 12.3260 12.3868 12.3868 12.4474 12.4474 12.4474 12.4474 17.4534 17.4534 17.4534 17.4534 21.6308 21.6308 21.6308 21.6308 21.6979 21.6979 22.0496 22.0496 22.3755 22.3755 22.3755 22.3755 23.3023 23.3023 23.3023 23.3023 23.5570 23.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.4413 ev ! total energy = -556.68614831 Ry Harris-Foulkes estimate = -556.68614832 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.33248149 Ry hartree contribution = 73.52270538 Ry xc contribution = -144.13511063 Ry ewald contribution = -419.74080802 Ry smearing contrib. (-TS) = -0.00045356 Ry convergence has been achieved in 10 iterations Writing output data file W3N4.save init_run : 1.25s CPU 1.34s WALL ( 1 calls) electrons : 28.73s CPU 29.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.13s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.30s CPU 24.67s WALL ( 10 calls) sum_band : 3.88s CPU 3.94s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.51s CPU 0.53s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 420 calls) cegterg : 23.56s CPU 23.84s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.75s WALL ( 200 calls) addusdens : 0.22s CPU 0.23s WALL ( 10 calls) Called by *egterg: h_psi : 15.10s CPU 15.29s WALL ( 763 calls) s_psi : 0.94s CPU 0.96s WALL ( 763 calls) g_psi : 0.03s CPU 0.03s WALL ( 543 calls) cdiaghg : 6.36s CPU 6.42s WALL ( 743 calls) cegterg:over : 0.73s CPU 0.76s WALL ( 543 calls) cegterg:upda : 0.51s CPU 0.53s WALL ( 543 calls) cegterg:last : 0.24s CPU 0.22s WALL ( 200 calls) cdiaghg:chol : 0.36s CPU 0.38s WALL ( 743 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 743 calls) cdiaghg:para : 0.42s CPU 0.43s WALL ( 1486 calls) Called by h_psi: h_psi:vloc : 12.81s CPU 12.98s WALL ( 763 calls) h_psi:vnl : 2.26s CPU 2.27s WALL ( 763 calls) add_vuspsi : 1.16s CPU 1.17s WALL ( 763 calls) General routines calbec : 1.43s CPU 1.44s WALL ( 963 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 14.20s CPU 14.45s WALL ( 186944 calls) interpolate : 0.04s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 5.29s CPU 5.43s WALL ( 187353 calls) PWSCF : 32.34s CPU 33.92s WALL This run was terminated on: 20:54:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=