Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 55 15 5325 1853 271 Max 112 56 16 5328 1871 274 Sum 4017 2001 553 191735 67043 9795 bravais-lattice index = 14 lattice parameter (alat) = 8.8464 a.u. unit-cell volume = 692.3025 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.846374 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) V 13.00 50.94150 V( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 191735 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 67043 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 472, 134) NL pseudopotentials 0.98 Mb ( 236, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5328) G-vector shells 0.01 Mb ( 887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.86 Mb ( 472, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99397, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 9.7 secs total energy = -1432.46781272 Ry Harris-Foulkes estimate = -1435.92086189 Ry estimated scf accuracy < 4.11842175 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.4 secs total energy = -1433.51503525 Ry Harris-Foulkes estimate = -1443.93969989 Ry estimated scf accuracy < 34.27216474 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.7 secs total energy = -1434.92875491 Ry Harris-Foulkes estimate = -1435.74295244 Ry estimated scf accuracy < 3.78970163 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -1434.98828537 Ry Harris-Foulkes estimate = -1435.46789604 Ry estimated scf accuracy < 1.95917925 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.0 secs total energy = -1435.37562408 Ry Harris-Foulkes estimate = -1435.65227925 Ry estimated scf accuracy < 3.11578201 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 36.2 secs total energy = -1435.34610750 Ry Harris-Foulkes estimate = -1435.44416622 Ry estimated scf accuracy < 0.66366823 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.3 total cpu time spent up to now is 40.9 secs total energy = -1435.41238553 Ry Harris-Foulkes estimate = -1435.42118632 Ry estimated scf accuracy < 0.15679938 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.8 total cpu time spent up to now is 46.3 secs total energy = -1435.41856089 Ry Harris-Foulkes estimate = -1435.42204477 Ry estimated scf accuracy < 0.04029578 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-05, avg # of iterations = 3.8 total cpu time spent up to now is 51.7 secs total energy = -1435.42076700 Ry Harris-Foulkes estimate = -1435.42140256 Ry estimated scf accuracy < 0.00189319 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 5.5 total cpu time spent up to now is 60.4 secs total energy = -1435.42129519 Ry Harris-Foulkes estimate = -1435.42281097 Ry estimated scf accuracy < 0.01367927 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 3.0 total cpu time spent up to now is 65.6 secs total energy = -1435.42208426 Ry Harris-Foulkes estimate = -1435.42211320 Ry estimated scf accuracy < 0.00018696 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.3 total cpu time spent up to now is 71.4 secs total energy = -1435.42211600 Ry Harris-Foulkes estimate = -1435.42211675 Ry estimated scf accuracy < 0.00001897 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 4.9 total cpu time spent up to now is 77.7 secs total energy = -1435.42211905 Ry Harris-Foulkes estimate = -1435.42211921 Ry estimated scf accuracy < 0.00000255 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 82.8 secs total energy = -1435.42211892 Ry Harris-Foulkes estimate = -1435.42211924 Ry estimated scf accuracy < 0.00000322 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.3 total cpu time spent up to now is 87.1 secs total energy = -1435.42211906 Ry Harris-Foulkes estimate = -1435.42211907 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 4.8 total cpu time spent up to now is 94.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -74.7685 -74.7685 -74.7683 -74.7683 -46.7790 -46.7790 -46.6996 -46.6996 -46.6996 -46.6996 -46.4801 -46.4801 -46.4800 -46.4800 -46.4800 -46.4800 -40.4266 -40.4266 -40.4265 -40.4265 -38.6872 -38.6872 -38.6872 -38.6872 -38.6869 -38.6869 -38.6869 -38.6869 -21.3506 -21.3506 -21.3506 -21.3506 -21.2744 -21.2744 -21.0684 -21.0684 -21.0684 -21.0684 -20.8238 -20.8238 -20.4626 -20.4626 -20.4558 -20.4558 -20.4493 -20.4493 -20.4493 -20.4493 -20.2141 -20.2141 -20.2141 -20.2141 -20.1399 -20.1399 -20.1399 -20.1399 -20.0748 -20.0748 -19.5607 -19.5607 -19.5506 -19.5506 -19.5506 -19.5506 10.1022 10.1022 13.8549 13.8549 13.8549 13.8549 13.9752 13.9752 14.7512 14.7512 14.7512 14.7512 14.8031 14.8031 14.8075 14.8075 14.8132 14.8132 14.8132 14.8132 15.3162 15.3162 15.3162 15.3162 15.5024 15.5024 15.6479 15.6479 15.6581 15.6581 15.6581 15.6581 15.7527 15.7527 15.7527 15.7527 15.8539 15.8539 16.1994 16.1994 16.2796 16.2796 16.2820 16.2820 16.2820 16.2820 16.4420 16.4420 16.4420 16.4420 17.7379 17.7379 17.7379 17.7379 17.9281 17.9281 17.9281 17.9281 17.9780 17.9780 19.0890 19.0890 19.1108 19.1108 19.1108 19.1108 19.6816 19.6816 19.6816 19.6816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8369 PWs) bands (ev): -74.7684 -74.7684 -74.7677 -74.7677 -46.7674 -46.7674 -46.7055 -46.7055 -46.6833 -46.6833 -46.5033 -46.5033 -46.4800 -46.4800 -46.4800 -46.4800 -40.4265 -40.4265 -40.4262 -40.4262 -38.6872 -38.6872 -38.6870 -38.6870 -38.6868 -38.6868 -38.6865 -38.6865 -21.3475 -21.3475 -21.3210 -21.3210 -21.2304 -21.2304 -21.0663 -21.0663 -21.0517 -21.0517 -20.8409 -20.8409 -20.4606 -20.4606 -20.4501 -20.4501 -20.4461 -20.4461 -20.4061 -20.4061 -20.2475 -20.2475 -20.2033 -20.2033 -20.1351 -20.1351 -20.1325 -20.1325 -20.0841 -20.0841 -19.6809 -19.6809 -19.5573 -19.5573 -19.5517 -19.5517 10.4233 10.4233 13.5841 13.5841 13.6779 13.6779 14.0358 14.0358 14.4870 14.4870 14.5038 14.5038 14.8090 14.8090 14.8507 14.8507 15.0858 15.0858 15.0867 15.0867 15.1024 15.1024 15.4578 15.4578 15.5172 15.5172 15.5455 15.5455 15.5746 15.5746 15.5895 15.5895 15.7416 15.7416 15.7435 15.7435 15.8871 15.8871 16.0291 16.0291 16.4148 16.4148 16.6002 16.6002 16.6040 16.6040 16.6234 16.6234 16.6477 16.6477 17.6252 17.6252 17.8384 17.8384 17.8982 17.8982 17.9420 17.9420 17.9778 17.9778 19.1397 19.1397 19.1481 19.1481 19.2688 19.2688 19.4962 19.4962 19.5343 19.5343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 8357 PWs) bands (ev): -74.7679 -74.7679 -74.7677 -74.7677 -46.7438 -46.7438 -46.7215 -46.7215 -46.6332 -46.6332 -46.5631 -46.5631 -46.4799 -46.4799 -46.4799 -46.4799 -40.4262 -40.4262 -40.4261 -40.4261 -38.6872 -38.6872 -38.6870 -38.6870 -38.6864 -38.6864 -38.6863 -38.6863 -21.3385 -21.3385 -21.3257 -21.3257 -21.1091 -21.1091 -21.0699 -21.0699 -20.9838 -20.9838 -20.8910 -20.8910 -20.4448 -20.4448 -20.4426 -20.4426 -20.4022 -20.4022 -20.3187 -20.3187 -20.2785 -20.2785 -20.1718 -20.1718 -20.1511 -20.1511 -20.1160 -20.1160 -20.1003 -20.1003 -19.9826 -19.9826 -19.5566 -19.5566 -19.5542 -19.5542 11.3170 11.3170 12.5478 12.5478 13.6137 13.6137 13.9225 13.9225 14.3549 14.3549 14.3636 14.3636 14.8053 14.8053 14.9175 14.9175 14.9410 14.9410 14.9467 14.9467 15.0993 15.0993 15.1476 15.1476 15.6517 15.6517 15.7440 15.7440 15.7578 15.7578 15.7624 15.7624 15.8579 15.8579 15.8639 15.8639 15.8772 15.8772 16.0455 16.0455 16.7974 16.7974 16.9627 16.9627 16.9691 16.9691 17.2013 17.2013 17.2387 17.2387 17.5317 17.5317 17.6893 17.6893 17.7353 17.7353 17.7559 17.7559 18.0110 18.0110 19.1276 19.1276 19.2358 19.2358 19.2400 19.2400 19.2721 19.2721 19.2979 19.2979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 8378 PWs) bands (ev): -74.7682 -74.7682 -74.7682 -74.7682 -46.7557 -46.7557 -46.6988 -46.6988 -46.6795 -46.6795 -46.5059 -46.5059 -46.5010 -46.5010 -46.4800 -46.4800 -40.4263 -40.4263 -40.4262 -40.4262 -38.6871 -38.6871 -38.6869 -38.6869 -38.6868 -38.6868 -38.6866 -38.6866 -21.3354 -21.3354 -21.2651 -21.2651 -21.2193 -21.2193 -21.0589 -21.0589 -21.0423 -21.0423 -20.8571 -20.8571 -20.4589 -20.4589 -20.4466 -20.4466 -20.4184 -20.4184 -20.3888 -20.3888 -20.2520 -20.2520 -20.2173 -20.2173 -20.1344 -20.1344 -20.1283 -20.1283 -20.0882 -20.0882 -19.6861 -19.6861 -19.6765 -19.6765 -19.5547 -19.5547 10.7347 10.7347 13.5113 13.5113 13.6911 13.6911 14.0181 14.0181 14.2763 14.2763 14.3225 14.3225 14.8738 14.8738 14.9080 14.9080 14.9528 14.9528 14.9693 14.9693 15.1966 15.1966 15.2407 15.2407 15.4443 15.4443 15.5168 15.5168 15.6476 15.6476 15.6859 15.6859 15.8462 15.8462 15.9381 15.9381 16.1130 16.1130 16.1826 16.1826 16.4143 16.4143 16.4935 16.4935 16.5556 16.5556 16.7583 16.7583 17.0182 17.0182 17.6632 17.6632 17.7393 17.7393 17.8603 17.8603 17.9819 17.9819 18.1764 18.1764 19.0239 19.0239 19.2280 19.2280 19.2492 19.2492 19.2955 19.2955 19.5685 19.5685 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 8359 PWs) bands (ev): -74.7682 -74.7682 -74.7676 -74.7676 -46.7352 -46.7352 -46.7063 -46.7063 -46.6343 -46.6343 -46.5640 -46.5640 -46.5032 -46.5032 -46.4799 -46.4799 -40.4262 -40.4262 -40.4260 -40.4260 -38.6871 -38.6871 -38.6868 -38.6868 -38.6864 -38.6864 -38.6862 -38.6862 -21.3337 -21.3337 -21.2478 -21.2478 -21.1033 -21.1033 -21.0591 -21.0591 -20.9887 -20.9887 -20.9036 -20.9036 -20.4547 -20.4547 -20.4138 -20.4138 -20.3812 -20.3812 -20.3086 -20.3086 -20.2769 -20.2769 -20.1988 -20.1988 -20.1511 -20.1511 -20.1218 -20.1218 -20.0915 -20.0915 -19.9810 -19.9810 -19.6816 -19.6816 -19.5553 -19.5553 11.5960 11.5960 12.7507 12.7507 13.6838 13.6838 13.9581 13.9581 14.1558 14.1558 14.2198 14.2198 14.5361 14.5361 14.7759 14.7759 14.9049 14.9049 15.0824 15.0824 15.1355 15.1355 15.3195 15.3195 15.4120 15.4120 15.4692 15.4692 15.8272 15.8272 15.8904 15.8904 15.9963 15.9963 16.0370 16.0370 16.1265 16.1265 16.3537 16.3537 16.4868 16.4868 16.7073 16.7073 17.0332 17.0332 17.3086 17.3086 17.4174 17.4174 17.6860 17.6860 17.7175 17.7175 17.7942 17.7942 17.8051 17.8051 18.3271 18.3271 18.9096 18.9096 19.0067 19.0067 19.0199 19.0199 19.1873 19.1873 19.3973 19.3973 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0936 0.0936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 8378 PWs) bands (ev): -74.7683 -74.7683 -74.7680 -74.7680 -46.7283 -46.7283 -46.6612 -46.6612 -46.6273 -46.6273 -46.5735 -46.5735 -46.5547 -46.5547 -46.4798 -46.4798 -40.4261 -40.4261 -40.4260 -40.4260 -38.6871 -38.6871 -38.6869 -38.6869 -38.6862 -38.6862 -38.6861 -38.6861 -21.3349 -21.3349 -21.1096 -21.1096 -21.0776 -21.0776 -21.0320 -21.0320 -20.9975 -20.9975 -20.9390 -20.9390 -20.4524 -20.4524 -20.3514 -20.3514 -20.3054 -20.3054 -20.2908 -20.2908 -20.2666 -20.2666 -20.2336 -20.2336 -20.1659 -20.1659 -20.1249 -20.1249 -20.0842 -20.0842 -19.9918 -19.9918 -19.9636 -19.9636 -19.5560 -19.5560 12.3471 12.3471 13.1617 13.1617 13.4239 13.4239 13.8451 13.8451 13.9318 13.9318 14.0511 14.0511 14.1873 14.1873 14.7131 14.7131 14.9002 14.9002 15.0619 15.0619 15.1599 15.1599 15.1972 15.1972 15.2250 15.2250 15.6174 15.6174 15.9091 15.9091 15.9738 15.9738 16.1053 16.1053 16.2721 16.2721 16.3388 16.3388 16.3835 16.3835 16.4730 16.4730 16.9330 16.9330 17.1286 17.1286 17.5799 17.5799 17.6000 17.6000 17.6331 17.6331 17.7266 17.7266 17.8178 17.8178 18.4348 18.4348 18.6294 18.6294 18.7339 18.7339 18.7969 18.7969 18.9500 18.9500 19.0295 19.0295 19.0578 19.0578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 8397 PWs) bands (ev): -74.7685 -74.7685 -74.7684 -74.7684 -46.7423 -46.7423 -46.6846 -46.6846 -46.6846 -46.6846 -46.5055 -46.5055 -46.5054 -46.5054 -46.4997 -46.4997 -40.4263 -40.4263 -40.4263 -40.4263 -38.6870 -38.6870 -38.6868 -38.6868 -38.6867 -38.6867 -38.6866 -38.6866 -21.2663 -21.2663 -21.2585 -21.2585 -21.2145 -21.2145 -21.0529 -21.0529 -21.0332 -21.0332 -20.8722 -20.8722 -20.4572 -20.4572 -20.4314 -20.4314 -20.4014 -20.4014 -20.3753 -20.3753 -20.2513 -20.2513 -20.2272 -20.2272 -20.1492 -20.1492 -20.1147 -20.1147 -20.0941 -20.0941 -19.6941 -19.6941 -19.6836 -19.6836 -19.6663 -19.6663 11.0363 11.0363 13.5084 13.5084 13.8657 13.8657 13.8813 13.8813 14.1774 14.1774 14.1775 14.1775 14.7193 14.7193 14.8576 14.8576 14.9516 14.9516 14.9739 14.9739 15.1997 15.1997 15.3136 15.3136 15.3186 15.3186 15.4950 15.4950 15.4990 15.4990 15.9562 15.9562 16.0281 16.0281 16.1222 16.1222 16.1791 16.1791 16.2973 16.2973 16.2975 16.2975 16.5380 16.5380 16.6644 16.6644 16.6814 16.6814 17.2924 17.2924 17.7089 17.7089 17.7370 17.7370 17.9126 17.9126 18.0866 18.0866 18.1089 18.1089 18.9520 18.9520 18.9578 18.9578 19.2098 19.2098 19.4844 19.4844 19.4887 19.4887 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 8353 PWs) bands (ev): -74.7679 -74.7679 -74.7677 -74.7677 -46.7183 -46.7183 -46.6984 -46.6984 -46.6357 -46.6357 -46.5646 -46.5646 -46.5043 -46.5043 -46.5026 -46.5026 -40.4260 -40.4260 -40.4260 -40.4260 -38.6868 -38.6868 -38.6867 -38.6867 -38.6863 -38.6863 -38.6863 -38.6863 -21.2563 -21.2563 -21.2419 -21.2419 -21.0983 -21.0983 -21.0513 -21.0513 -20.9907 -20.9907 -20.9154 -20.9154 -20.4488 -20.4488 -20.3981 -20.3981 -20.3651 -20.3651 -20.2989 -20.2989 -20.2758 -20.2758 -20.2053 -20.2053 -20.1660 -20.1660 -20.1160 -20.1160 -20.0963 -20.0963 -19.9809 -19.9809 -19.6925 -19.6925 -19.6701 -19.6701 11.8640 11.8640 12.9422 12.9422 13.8012 13.8012 13.9415 13.9415 14.0653 14.0653 14.1913 14.1913 14.4983 14.4983 14.5133 14.5133 14.9547 14.9547 15.0510 15.0510 15.1099 15.1099 15.1735 15.1735 15.4610 15.4610 15.6210 15.6210 15.8175 15.8175 15.8429 15.8429 16.0054 16.0054 16.2420 16.2420 16.3246 16.3246 16.3538 16.3538 16.5298 16.5298 16.6011 16.6011 17.1001 17.1001 17.2504 17.2504 17.5496 17.5496 17.6661 17.6661 17.7679 17.7679 17.9069 17.9069 18.0508 18.0508 18.2895 18.2895 18.6699 18.6699 18.7653 18.7653 19.1574 19.1574 19.1857 19.1857 19.4525 19.4525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 8330 PWs) bands (ev): -74.7676 -74.7676 -74.7674 -74.7674 -46.7056 -46.7056 -46.6569 -46.6569 -46.6300 -46.6300 -46.5724 -46.5724 -46.5574 -46.5574 -46.5038 -46.5038 -40.4258 -40.4258 -40.4257 -40.4257 -38.6867 -38.6867 -38.6866 -38.6866 -38.6861 -38.6861 -38.6860 -38.6860 -21.2504 -21.2504 -21.1031 -21.1031 -21.0789 -21.0789 -21.0330 -21.0330 -20.9940 -20.9940 -20.9480 -20.9480 -20.4337 -20.4337 -20.3416 -20.3416 -20.2996 -20.2996 -20.2863 -20.2863 -20.2654 -20.2654 -20.2212 -20.2212 -20.1769 -20.1769 -20.1237 -20.1237 -20.0977 -20.0977 -19.9980 -19.9980 -19.9601 -19.9601 -19.6806 -19.6806 12.5769 12.5769 13.3227 13.3227 13.5671 13.5671 13.9112 13.9112 13.9241 13.9241 14.0964 14.0964 14.2477 14.2477 14.4915 14.4915 14.9026 14.9026 15.0164 15.0164 15.0786 15.0786 15.1095 15.1095 15.3041 15.3041 15.6644 15.6644 15.9388 15.9388 16.0761 16.0761 16.1159 16.1159 16.2681 16.2681 16.3418 16.3418 16.4372 16.4372 16.6966 16.6966 16.8364 16.8364 17.0295 17.0295 17.4316 17.4316 17.6346 17.6346 17.7047 17.7047 17.9286 17.9286 18.0184 18.0184 18.2846 18.2846 18.3605 18.3605 18.5736 18.5736 18.7762 18.7762 19.0448 19.0448 19.0607 19.0607 19.1123 19.1123 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0350 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 8354 PWs) bands (ev): -74.7680 -74.7680 -74.7677 -74.7677 -46.6538 -46.6538 -46.6381 -46.6381 -46.6381 -46.6381 -46.5688 -46.5688 -46.5688 -46.5688 -46.5607 -46.5607 -40.4258 -40.4258 -40.4257 -40.4257 -38.6865 -38.6865 -38.6864 -38.6864 -38.6862 -38.6862 -38.6862 -38.6862 -21.0935 -21.0935 -21.0883 -21.0883 -21.0800 -21.0800 -21.0291 -21.0291 -20.9965 -20.9965 -20.9726 -20.9726 -20.3596 -20.3596 -20.3144 -20.3144 -20.2859 -20.2859 -20.2671 -20.2671 -20.2533 -20.2533 -20.1987 -20.1987 -20.1892 -20.1892 -20.1285 -20.1285 -20.1245 -20.1245 -20.0229 -20.0229 -19.9668 -19.9668 -19.9455 -19.9455 13.1593 13.1593 13.6935 13.6935 13.7602 13.7602 13.7769 13.7769 14.0620 14.0620 14.0815 14.0815 14.1731 14.1731 14.1953 14.1953 14.9238 14.9238 14.9438 14.9438 14.9617 14.9617 14.9875 14.9875 15.6964 15.6964 15.8182 15.8182 15.8530 15.8530 16.0380 16.0380 16.0451 16.0451 16.2862 16.2862 16.5310 16.5310 16.7155 16.7155 16.7169 16.7169 16.8106 16.8106 16.9818 16.9818 16.9944 16.9944 17.6795 17.6795 17.7226 17.7226 18.1076 18.1076 18.2804 18.2804 18.3452 18.3452 18.3530 18.3530 18.6688 18.6688 18.6741 18.6741 18.9664 18.9664 18.9763 18.9763 19.2557 19.2557 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.3865 ev ! total energy = -1435.42211909 Ry Harris-Foulkes estimate = -1435.42211910 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -567.47438499 Ry hartree contribution = 341.39837212 Ry xc contribution = -179.85392398 Ry ewald contribution = -1029.49199491 Ry smearing contrib. (-TS) = -0.00018733 Ry convergence has been achieved in 16 iterations Writing output data file V3Co.save init_run : 2.06s CPU 2.45s WALL ( 1 calls) electrons : 86.77s CPU 91.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.86s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.18s CPU 75.49s WALL ( 16 calls) sum_band : 11.32s CPU 12.18s WALL ( 16 calls) v_of_rho : 0.11s CPU 0.13s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.12s WALL ( 17 calls) newd : 2.05s CPU 2.90s WALL ( 17 calls) mix_rho : 0.12s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 330 calls) cegterg : 69.95s CPU 71.75s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.18s WALL ( 160 calls) addusdens : 0.84s CPU 1.57s WALL ( 16 calls) Called by *egterg: h_psi : 41.32s CPU 41.93s WALL ( 686 calls) s_psi : 4.39s CPU 4.36s WALL ( 686 calls) g_psi : 0.07s CPU 0.09s WALL ( 516 calls) cdiaghg : 17.00s CPU 17.29s WALL ( 676 calls) cegterg:over : 3.23s CPU 3.15s WALL ( 516 calls) cegterg:upda : 2.42s CPU 2.41s WALL ( 516 calls) cegterg:last : 1.07s CPU 1.03s WALL ( 160 calls) cdiaghg:chol : 0.93s CPU 1.06s WALL ( 676 calls) cdiaghg:inve : 0.77s CPU 0.81s WALL ( 676 calls) cdiaghg:para : 1.48s CPU 1.50s WALL ( 1352 calls) Called by h_psi: h_psi:vloc : 33.40s CPU 33.92s WALL ( 686 calls) h_psi:vnl : 7.82s CPU 7.88s WALL ( 686 calls) add_vuspsi : 4.08s CPU 4.23s WALL ( 686 calls) General routines calbec : 5.26s CPU 5.15s WALL ( 846 calls) fft : 0.28s CPU 0.30s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 37.74s CPU 38.51s WALL ( 254108 calls) interpolate : 0.12s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 12.60s CPU 13.02s WALL ( 254751 calls) PWSCF : 1m31.64s CPU 1m37.53s WALL This run was terminated on: 17:22:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=