Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23:41 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 55 55 15 1861 1861 271 Max 56 56 16 1864 1864 274 Sum 2001 2001 553 67043 67043 9795 bravais-lattice index = 14 lattice parameter (alat) = 8.8496 a.u. unit-cell volume = 693.0570 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.849587 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ru 16.00 101.07000 Ru( 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: 67043 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 472, 140) NL pseudopotentials 0.98 Mb ( 236, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1862) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 472, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.16 Mb ( 272, 2, 140) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 115.98995, renormalised to 116.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 8.6 secs total energy = -1400.83248566 Ry Harris-Foulkes estimate = -1406.21956407 Ry estimated scf accuracy < 6.88941762 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-03, avg # of iterations = 4.9 total cpu time spent up to now is 17.9 secs total energy = -1393.76718262 Ry Harris-Foulkes estimate = -1413.39188549 Ry estimated scf accuracy < 76.68432404 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-03, avg # of iterations = 5.2 total cpu time spent up to now is 26.1 secs total energy = -1403.62418258 Ry Harris-Foulkes estimate = -1405.70456132 Ry estimated scf accuracy < 9.41058760 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs total energy = -1404.26795555 Ry Harris-Foulkes estimate = -1404.38186280 Ry estimated scf accuracy < 0.62639101 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.8 total cpu time spent up to now is 35.7 secs total energy = -1404.33757137 Ry Harris-Foulkes estimate = -1404.35070498 Ry estimated scf accuracy < 0.04239732 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 6.2 total cpu time spent up to now is 43.1 secs total energy = -1404.34679213 Ry Harris-Foulkes estimate = -1404.34814348 Ry estimated scf accuracy < 0.01142513 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-06, avg # of iterations = 2.8 total cpu time spent up to now is 47.4 secs total energy = -1404.34569837 Ry Harris-Foulkes estimate = -1404.34720550 Ry estimated scf accuracy < 0.00785126 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-06, avg # of iterations = 3.4 total cpu time spent up to now is 52.0 secs total energy = -1404.34651280 Ry Harris-Foulkes estimate = -1404.34652827 Ry estimated scf accuracy < 0.00004948 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 6.4 total cpu time spent up to now is 60.7 secs total energy = -1404.34659158 Ry Harris-Foulkes estimate = -1404.34661442 Ry estimated scf accuracy < 0.00005992 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 4.2 total cpu time spent up to now is 66.4 secs total energy = -1404.34659576 Ry Harris-Foulkes estimate = -1404.34661344 Ry estimated scf accuracy < 0.00007716 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 3.4 total cpu time spent up to now is 71.8 secs total energy = -1404.34660589 Ry Harris-Foulkes estimate = -1404.34660715 Ry estimated scf accuracy < 0.00000778 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 3.7 total cpu time spent up to now is 76.6 secs total energy = -1404.34660654 Ry Harris-Foulkes estimate = -1404.34660659 Ry estimated scf accuracy < 0.00000089 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-10, avg # of iterations = 4.8 total cpu time spent up to now is 82.3 secs total energy = -1404.34660669 Ry Harris-Foulkes estimate = -1404.34660673 Ry estimated scf accuracy < 0.00000049 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-10, avg # of iterations = 1.1 total cpu time spent up to now is 86.0 secs total energy = -1404.34660667 Ry Harris-Foulkes estimate = -1404.34660670 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 3.8 total cpu time spent up to now is 90.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -52.2452 -52.2452 -52.2102 -52.2102 -51.8678 -51.8678 -51.8501 -51.8501 -51.8501 -51.8501 -51.7122 -51.7122 -51.7122 -51.7122 -51.7122 -51.7122 -24.8484 -24.8484 -24.8406 -24.8406 -24.0447 -24.0447 -24.0447 -24.0447 -24.0133 -24.0133 -23.8843 -23.8843 -23.8843 -23.8843 -23.6517 -23.6517 -23.1136 -23.1136 -23.1136 -23.1136 -23.0991 -23.0991 -23.0011 -23.0011 -22.9589 -22.9589 -22.9589 -22.9589 -22.8467 -22.8467 -22.8467 -22.8467 -22.8033 -22.8033 -22.4734 -22.4734 -22.4734 -22.4734 -22.4474 -22.4474 -21.5558 -21.5558 -21.5558 -21.5558 -21.5496 -21.5496 -21.5496 -21.5496 11.9548 11.9548 14.8351 14.8351 14.8351 14.8351 15.7860 15.7860 15.7860 15.7860 15.8735 15.8735 16.2614 16.2614 16.5007 16.5007 16.5091 16.5091 16.5091 16.5091 16.5233 16.5233 16.5233 16.5233 17.0423 17.0423 17.4828 17.4828 17.5340 17.5340 17.5340 17.5340 17.5493 17.5493 17.5493 17.5493 17.6214 17.6214 17.7103 17.7103 18.0666 18.0666 18.0666 18.0666 18.1211 18.1211 18.2428 18.2428 18.2428 18.2428 19.8554 19.8554 19.8554 19.8554 19.9428 19.9428 19.9656 19.9656 19.9656 19.9656 20.1112 20.1112 20.1373 20.1373 20.1373 20.1373 20.7142 20.7142 20.7142 20.7142 21.3373 21.3373 21.3499 21.3499 21.3499 21.3499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8393 PWs) bands (ev): -52.2397 -52.2397 -52.2113 -52.2113 -51.8668 -51.8668 -51.8565 -51.8565 -51.8410 -51.8410 -51.7256 -51.7256 -51.7101 -51.7101 -51.7101 -51.7101 -24.8449 -24.8449 -24.8394 -24.8394 -24.0458 -24.0458 -24.0321 -24.0321 -23.9877 -23.9877 -23.8831 -23.8831 -23.8660 -23.8660 -23.6703 -23.6703 -23.1100 -23.1100 -23.1064 -23.1064 -23.0814 -23.0814 -22.9920 -22.9920 -22.9669 -22.9669 -22.9425 -22.9425 -22.8484 -22.8484 -22.8432 -22.8432 -22.8114 -22.8114 -22.5474 -22.5474 -22.4692 -22.4692 -22.4534 -22.4534 -21.5660 -21.5660 -21.5612 -21.5612 -21.5505 -21.5505 -21.5486 -21.5486 12.2865 12.2865 14.6978 14.6978 15.0682 15.0682 15.6237 15.6237 15.6619 15.6619 15.7873 15.7873 15.8831 15.8831 16.1198 16.1198 16.3548 16.3548 16.6093 16.6093 16.6262 16.6262 16.9262 16.9262 17.1198 17.1198 17.1524 17.1524 17.2350 17.2350 17.2825 17.2825 17.5889 17.5889 17.6312 17.6312 17.6990 17.6990 17.9086 17.9086 18.0373 18.0373 18.2521 18.2521 18.3933 18.3933 18.6453 18.6453 18.7137 18.7137 19.2991 19.2991 19.7843 19.7843 19.8066 19.8066 19.8909 19.8909 20.0150 20.0150 20.3128 20.3128 20.3199 20.3199 20.6025 20.6025 20.6152 20.6152 20.9063 20.9063 21.3695 21.3695 21.3851 21.3851 21.4324 21.4324 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 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 = 0.0000 0.0000 0.4000 ( 8357 PWs) bands (ev): -52.2272 -52.2272 -52.2164 -52.2164 -51.8653 -51.8653 -51.8626 -51.8626 -51.8053 -51.8053 -51.7594 -51.7594 -51.7071 -51.7071 -51.7071 -51.7071 -24.8391 -24.8391 -24.8376 -24.8376 -24.0455 -24.0455 -24.0391 -24.0391 -23.9178 -23.9178 -23.8864 -23.8864 -23.8050 -23.8050 -23.7252 -23.7252 -23.1047 -23.1047 -23.1041 -23.1041 -23.0111 -23.0111 -22.9813 -22.9813 -22.9493 -22.9493 -22.8935 -22.8935 -22.8773 -22.8773 -22.8331 -22.8331 -22.8211 -22.8211 -22.7398 -22.7398 -22.4599 -22.4599 -22.4539 -22.4539 -21.5820 -21.5820 -21.5783 -21.5783 -21.5456 -21.5456 -21.5448 -21.5448 13.1884 13.1884 14.2670 14.2670 15.1637 15.1637 15.2889 15.2889 15.4725 15.4725 15.4892 15.4892 15.8779 15.8779 16.0652 16.0652 16.2664 16.2664 16.3217 16.3217 16.3359 16.3359 16.4317 16.4317 17.3689 17.3689 17.4383 17.4383 17.5028 17.5028 17.5095 17.5095 17.5955 17.5955 17.6596 17.6596 17.7341 17.7341 17.7507 17.7507 18.3809 18.3809 18.8087 18.8087 18.8165 18.8165 18.8284 18.8284 19.0091 19.0091 19.1753 19.1753 19.5226 19.5226 19.5359 19.5359 19.7134 19.7134 20.1551 20.1551 20.4023 20.4023 20.4183 20.4183 20.6308 20.6308 20.6747 20.6747 20.7022 20.7022 21.1020 21.1020 21.1116 21.1116 21.2228 21.2228 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 1.0000 1.0000 0.9702 0.9702 0.9246 0.9246 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): -52.2349 -52.2349 -52.2118 -52.2118 -51.8653 -51.8653 -51.8494 -51.8494 -51.8403 -51.8403 -51.7250 -51.7250 -51.7212 -51.7212 -51.7093 -51.7093 -24.8414 -24.8414 -24.8378 -24.8378 -24.0422 -24.0422 -23.9990 -23.9990 -23.9848 -23.9848 -23.8738 -23.8738 -23.8588 -23.8588 -23.6876 -23.6876 -23.1082 -23.1082 -23.0824 -23.0824 -23.0747 -23.0747 -22.9844 -22.9844 -22.9621 -22.9621 -22.9406 -22.9406 -22.8509 -22.8509 -22.8438 -22.8438 -22.8141 -22.8141 -22.5507 -22.5507 -22.5387 -22.5387 -22.4577 -22.4577 -21.5711 -21.5711 -21.5656 -21.5656 -21.5538 -21.5538 -21.5498 -21.5498 12.6065 12.6065 14.7779 14.7779 15.0625 15.0625 15.4112 15.4112 15.4941 15.4941 15.6773 15.6773 16.0308 16.0308 16.0787 16.0787 16.2448 16.2448 16.2859 16.2859 16.6165 16.6165 16.8591 16.8591 17.0359 17.0359 17.2417 17.2417 17.3088 17.3088 17.4527 17.4527 17.4563 17.4563 17.8048 17.8048 17.9369 17.9369 18.0725 18.0725 18.1229 18.1229 18.1531 18.1531 18.2477 18.2477 18.6649 18.6649 19.1661 19.1661 19.5390 19.5390 19.6491 19.6491 19.7280 19.7280 19.8118 19.8118 19.9459 19.9459 20.2921 20.2921 20.5104 20.5104 20.6667 20.6667 20.7074 20.7074 20.9696 20.9696 21.2212 21.2212 21.3526 21.3526 21.3868 21.3868 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 0.9074 0.9074 0.0030 0.0030 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 = 0.0000 0.2000 0.4000 ( 8391 PWs) bands (ev): -52.2242 -52.2242 -52.2154 -52.2154 -51.8679 -51.8679 -51.8513 -51.8513 -51.8084 -51.8084 -51.7612 -51.7612 -51.7243 -51.7243 -51.7082 -51.7082 -24.8363 -24.8363 -24.8348 -24.8348 -24.0459 -24.0459 -23.9961 -23.9961 -23.9143 -23.9143 -23.8776 -23.8776 -23.8107 -23.8107 -23.7383 -23.7383 -23.1048 -23.1048 -23.0732 -23.0732 -23.0027 -23.0027 -22.9735 -22.9735 -22.9483 -22.9483 -22.9029 -22.9029 -22.8787 -22.8787 -22.8382 -22.8382 -22.8161 -22.8161 -22.7382 -22.7382 -22.5403 -22.5403 -22.4541 -22.4541 -21.5843 -21.5843 -21.5809 -21.5809 -21.5516 -21.5516 -21.5468 -21.5468 13.4677 13.4677 14.4623 14.4623 15.1281 15.1281 15.1777 15.1777 15.2110 15.2110 15.5776 15.5776 15.8484 15.8484 15.9513 15.9513 16.1201 16.1201 16.3116 16.3116 16.3740 16.3740 16.8626 16.8626 16.9969 16.9969 17.1000 17.1000 17.4743 17.4743 17.5406 17.5406 17.6830 17.6830 17.7806 17.7806 17.9143 17.9143 18.1069 18.1069 18.2973 18.2973 18.5149 18.5149 18.6750 18.6750 18.9505 18.9505 19.2380 19.2380 19.4292 19.4292 19.4823 19.4823 19.7870 19.7870 19.8318 19.8318 20.1511 20.1511 20.3009 20.3009 20.3575 20.3575 20.4175 20.4175 20.9093 20.9093 20.9344 20.9344 21.0058 21.0058 21.1367 21.1367 21.2735 21.2735 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 1.0000 1.0000 0.9984 0.9984 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 = 0.0000 0.4000 0.4000 ( 8378 PWs) bands (ev): -52.2181 -52.2181 -52.2147 -52.2147 -51.8690 -51.8690 -51.8221 -51.8221 -51.8030 -51.8030 -51.7674 -51.7674 -51.7555 -51.7555 -51.7086 -51.7086 -24.8326 -24.8326 -24.8296 -24.8296 -24.0510 -24.0510 -23.9144 -23.9144 -23.8997 -23.8997 -23.8618 -23.8618 -23.8164 -23.8164 -23.7757 -23.7757 -23.1019 -23.1019 -22.9855 -22.9855 -22.9786 -22.9786 -22.9627 -22.9627 -22.9379 -22.9379 -22.9058 -22.9058 -22.8888 -22.8888 -22.8423 -22.8423 -22.8122 -22.8122 -22.7404 -22.7404 -22.7285 -22.7285 -22.4496 -22.4496 -21.5926 -21.5926 -21.5896 -21.5896 -21.5556 -21.5556 -21.5466 -21.5466 14.1611 14.1611 14.6965 14.6965 14.8593 14.8593 14.9884 14.9884 15.2215 15.2215 15.6493 15.6493 15.7991 15.7991 15.9689 15.9689 15.9792 15.9792 16.3437 16.3437 16.4077 16.4077 16.4860 16.4860 16.5599 16.5599 17.2170 17.2170 17.5089 17.5089 17.5686 17.5686 17.7601 17.7601 17.7987 17.7987 18.0992 18.0992 18.1950 18.1950 18.2797 18.2797 18.7643 18.7643 19.0002 19.0002 19.0357 19.0357 19.0802 19.0802 19.3209 19.3209 19.6453 19.6453 20.0497 20.0497 20.0593 20.0593 20.2003 20.2003 20.2620 20.2620 20.4219 20.4219 20.6577 20.6577 20.7624 20.7624 20.9173 20.9173 21.0890 21.0890 21.0990 21.0990 21.1297 21.1297 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 1.0000 1.0000 0.0039 0.0039 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): -52.2307 -52.2307 -52.2119 -52.2119 -51.8599 -51.8599 -51.8439 -51.8439 -51.8439 -51.8439 -51.7256 -51.7256 -51.7256 -51.7256 -51.7213 -51.7213 -24.8380 -24.8380 -24.8357 -24.8357 -24.0033 -24.0033 -23.9979 -23.9979 -23.9845 -23.9845 -23.8613 -23.8613 -23.8588 -23.8588 -23.7037 -23.7037 -23.0917 -23.0917 -23.0700 -23.0700 -23.0691 -23.0691 -22.9789 -22.9789 -22.9518 -22.9518 -22.9447 -22.9447 -22.8597 -22.8597 -22.8381 -22.8381 -22.8180 -22.8180 -22.5538 -22.5538 -22.5423 -22.5423 -22.5294 -22.5294 -21.5731 -21.5731 -21.5676 -21.5676 -21.5579 -21.5579 -21.5551 -21.5551 12.9132 12.9132 14.9585 14.9585 14.9742 14.9742 15.3123 15.3123 15.3215 15.3215 15.6495 15.6495 15.9045 15.9045 16.0948 16.0948 16.1027 16.1027 16.2108 16.2108 16.7405 16.7405 16.7475 16.7475 16.9678 16.9678 17.1353 17.1353 17.1408 17.1408 17.5933 17.5933 17.6030 17.6030 18.0326 18.0326 18.0552 18.0552 18.2116 18.2116 18.2325 18.2325 18.2687 18.2687 18.3834 18.3834 18.4324 18.4324 19.4271 19.4271 19.5796 19.5796 19.6363 19.6363 19.8010 19.8010 19.8853 19.8853 19.9382 19.9382 20.2566 20.2566 20.3777 20.3777 20.3959 20.3959 21.0589 21.0589 21.0594 21.0594 21.1242 21.1242 21.1535 21.1535 21.3278 21.3278 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 0.3305 0.3305 0.0076 0.0076 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 0.4000 ( 8377 PWs) bands (ev): -52.2215 -52.2215 -52.2143 -52.2143 -51.8542 -51.8542 -51.8501 -51.8501 -51.8090 -51.8090 -51.7618 -51.7618 -51.7237 -51.7237 -51.7231 -51.7231 -24.8330 -24.8330 -24.8320 -24.8320 -24.0030 -24.0030 -23.9954 -23.9954 -23.9119 -23.9119 -23.8700 -23.8700 -23.8157 -23.8157 -23.7501 -23.7501 -23.0823 -23.0823 -23.0628 -23.0628 -22.9936 -22.9936 -22.9650 -22.9650 -22.9467 -22.9467 -22.9083 -22.9083 -22.8815 -22.8815 -22.8368 -22.8368 -22.8197 -22.8197 -22.7368 -22.7368 -22.5455 -22.5455 -22.5296 -22.5296 -21.5839 -21.5839 -21.5807 -21.5807 -21.5573 -21.5573 -21.5531 -21.5531 13.7293 13.7293 14.6351 14.6351 15.0626 15.0626 15.1017 15.1017 15.3187 15.3187 15.3651 15.3651 15.8077 15.8077 15.8808 15.8808 16.1921 16.1921 16.2698 16.2698 16.3750 16.3750 16.5197 16.5197 17.0885 17.0885 17.2962 17.2962 17.4952 17.4952 17.5313 17.5313 17.5986 17.5986 17.8970 17.8970 18.1314 18.1314 18.1512 18.1512 18.3133 18.3133 18.4370 18.4370 18.8205 18.8205 18.9426 18.9426 19.4186 19.4186 19.5179 19.5179 19.6994 19.6994 19.8219 19.8219 19.8816 19.8816 19.9921 19.9921 20.3138 20.3138 20.3260 20.3260 20.5267 20.5267 20.7859 20.7859 20.8745 20.8745 21.1133 21.1133 21.1675 21.1675 21.1929 21.1929 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 0.9787 0.9787 0.0001 0.0001 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): -52.2161 -52.2161 -52.2134 -52.2134 -51.8524 -51.8524 -51.8188 -51.8188 -51.8040 -51.8040 -51.7648 -51.7648 -51.7551 -51.7551 -51.7212 -51.7212 -24.8286 -24.8286 -24.8266 -24.8266 -24.0037 -24.0037 -23.9132 -23.9132 -23.9007 -23.9007 -23.8579 -23.8579 -23.8223 -23.8223 -23.7846 -23.7846 -23.0702 -23.0702 -22.9803 -22.9803 -22.9671 -22.9671 -22.9541 -22.9541 -22.9387 -22.9387 -22.9076 -22.9076 -22.8871 -22.8871 -22.8423 -22.8423 -22.8210 -22.8210 -22.7435 -22.7435 -22.7244 -22.7244 -22.5329 -22.5329 -21.5890 -21.5890 -21.5860 -21.5860 -21.5632 -21.5632 -21.5560 -21.5560 14.3602 14.3602 14.8028 14.8028 14.9054 14.9054 15.0782 15.0782 15.0880 15.0880 15.4974 15.4974 15.8096 15.8096 15.9736 15.9736 15.9952 15.9952 16.1833 16.1833 16.3115 16.3115 16.3570 16.3570 16.7777 16.7777 17.4000 17.4000 17.5939 17.5939 17.7263 17.7263 17.8078 17.8078 17.9413 17.9413 17.9732 17.9732 18.2777 18.2777 18.3663 18.3663 18.6193 18.6193 18.6796 18.6796 19.2036 19.2036 19.5525 19.5525 19.5813 19.5813 19.6259 19.6259 19.9832 19.9832 20.1967 20.1967 20.2339 20.2339 20.3138 20.3138 20.3438 20.3438 20.5825 20.5825 20.6442 20.6442 20.7855 20.7855 21.0396 21.0396 21.0461 21.0461 21.1955 21.1955 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 0.7829 0.7829 0.3031 0.3031 0.0161 0.0161 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): -52.2125 -52.2125 -52.2115 -52.2115 -51.8195 -51.8195 -51.8099 -51.8099 -51.8099 -51.8099 -51.7658 -51.7658 -51.7658 -51.7658 -51.7589 -51.7589 -24.8225 -24.8225 -24.8216 -24.8216 -23.9124 -23.9124 -23.9088 -23.9088 -23.9016 -23.9016 -23.8456 -23.8456 -23.8428 -23.8428 -23.8133 -23.8133 -22.9810 -22.9810 -22.9545 -22.9545 -22.9465 -22.9465 -22.9462 -22.9462 -22.9403 -22.9403 -22.9006 -22.9006 -22.8881 -22.8881 -22.8438 -22.8438 -22.8403 -22.8403 -22.7582 -22.7582 -22.7220 -22.7220 -22.7158 -22.7158 -21.5840 -21.5840 -21.5837 -21.5837 -21.5721 -21.5721 -21.5717 -21.5717 14.7831 14.7831 14.9157 14.9157 14.9311 14.9311 15.0240 15.0240 15.1304 15.1304 15.1735 15.1735 16.0058 16.0058 16.0371 16.0371 16.0416 16.0416 16.0648 16.0648 16.1082 16.1082 16.1429 16.1429 17.4924 17.4924 17.6409 17.6409 17.6472 17.6472 17.7241 17.7241 17.7320 17.7320 17.9442 17.9442 17.9572 17.9572 18.2389 18.2389 18.2507 18.2507 18.6256 18.6256 18.8389 18.8389 18.8599 18.8599 19.5177 19.5177 19.5830 19.5830 19.9880 19.9880 20.2847 20.2847 20.3897 20.3897 20.4407 20.4407 20.4638 20.4638 20.5260 20.5260 20.5321 20.5321 20.6824 20.6824 20.7167 20.7167 20.8716 20.8716 21.0112 21.0112 21.1125 21.1125 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 0.9791 0.9791 0.2773 0.2773 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 the Fermi energy is 19.5700 ev ! total energy = -1404.34660669 Ry Harris-Foulkes estimate = -1404.34660669 Ry estimated scf accuracy < 7.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -425.48760119 Ry hartree contribution = 277.32268051 Ry xc contribution = -158.77119802 Ry ewald contribution = -1097.40969306 Ry smearing contrib. (-TS) = -0.00079493 Ry convergence has been achieved in 15 iterations Writing output data file Cr3Ru.save init_run : 1.62s CPU 1.76s WALL ( 1 calls) electrons : 87.11s CPU 88.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 79.84s CPU 81.24s WALL ( 15 calls) sum_band : 7.09s CPU 7.14s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) mix_rho : 0.06s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 310 calls) cegterg : 76.35s CPU 77.36s WALL ( 150 calls) Called by sum_band: Called by *egterg: h_psi : 43.38s CPU 43.90s WALL ( 758 calls) g_psi : 0.08s CPU 0.10s WALL ( 598 calls) cdiaghg : 24.22s CPU 24.58s WALL ( 748 calls) cegterg:over : 3.47s CPU 3.53s WALL ( 598 calls) cegterg:upda : 3.47s CPU 3.45s WALL ( 598 calls) cegterg:last : 1.15s CPU 1.15s WALL ( 150 calls) cdiaghg:chol : 1.63s CPU 1.56s WALL ( 748 calls) cdiaghg:inve : 1.08s CPU 1.19s WALL ( 748 calls) cdiaghg:para : 2.25s CPU 2.17s WALL ( 1496 calls) Called by h_psi: h_psi:vloc : 35.00s CPU 35.43s WALL ( 758 calls) h_psi:vnl : 8.24s CPU 8.31s WALL ( 758 calls) add_vuspsi : 4.49s CPU 4.50s WALL ( 758 calls) General routines calbec : 3.75s CPU 3.81s WALL ( 758 calls) fft : 0.08s CPU 0.08s WALL ( 268 calls) fftw : 39.56s CPU 40.04s WALL ( 262340 calls) Parallel routines fft_scatter : 13.49s CPU 13.51s WALL ( 262608 calls) PWSCF : 1m30.90s CPU 1m34.79s WALL This run was terminated on: 17:25:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=