Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23:27 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 1855 1855 271 Max 56 56 16 1860 1860 274 Sum 1993 1993 553 66875 66875 9795 bravais-lattice index = 14 lattice parameter (alat) = 8.8382 a.u. unit-cell volume = 690.3966 (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)= 8.838248 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Os 16.00 190.23000 Os( 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: 66875 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 ( 1857) G-vector shells 0.00 Mb ( 411) 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) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 115.99099, renormalised to 116.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 38.7 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 9.9 secs total energy = -1421.17050050 Ry Harris-Foulkes estimate = -1429.56775818 Ry estimated scf accuracy < 10.22434515 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-03, avg # of iterations = 5.5 total cpu time spent up to now is 20.7 secs total energy = -1416.59175518 Ry Harris-Foulkes estimate = -1444.89091302 Ry estimated scf accuracy < 98.21715514 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-03, avg # of iterations = 4.6 total cpu time spent up to now is 28.9 secs total energy = -1427.29058791 Ry Harris-Foulkes estimate = -1427.47313971 Ry estimated scf accuracy < 0.68420950 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 3.3 total cpu time spent up to now is 34.1 secs total energy = -1427.37153390 Ry Harris-Foulkes estimate = -1427.38950208 Ry estimated scf accuracy < 0.04517667 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 5.6 total cpu time spent up to now is 41.8 secs total energy = -1427.38392973 Ry Harris-Foulkes estimate = -1427.38920891 Ry estimated scf accuracy < 0.01613863 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 4.2 total cpu time spent up to now is 47.7 secs total energy = -1427.38623815 Ry Harris-Foulkes estimate = -1427.38820190 Ry estimated scf accuracy < 0.00723079 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-06, avg # of iterations = 3.2 total cpu time spent up to now is 52.9 secs total energy = -1427.38734420 Ry Harris-Foulkes estimate = -1427.38747556 Ry estimated scf accuracy < 0.00055537 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 4.9 total cpu time spent up to now is 59.0 secs total energy = -1427.38744692 Ry Harris-Foulkes estimate = -1427.38745128 Ry estimated scf accuracy < 0.00002344 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 5.9 total cpu time spent up to now is 66.1 secs total energy = -1427.38745420 Ry Harris-Foulkes estimate = -1427.38745504 Ry estimated scf accuracy < 0.00000401 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 3.1 total cpu time spent up to now is 71.2 secs total energy = -1427.38745442 Ry Harris-Foulkes estimate = -1427.38745451 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 4.6 total cpu time spent up to now is 77.7 secs total energy = -1427.38745452 Ry Harris-Foulkes estimate = -1427.38745456 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.7 total cpu time spent up to now is 82.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -65.6012 -65.6012 -65.6008 -65.6008 -51.0390 -51.0390 -50.9855 -50.9855 -50.9855 -50.9855 -50.8454 -50.8454 -50.8453 -50.8453 -50.8453 -50.8453 -34.0032 -34.0032 -34.0005 -34.0005 -23.1854 -23.1854 -23.1854 -23.1854 -23.1540 -23.1540 -23.0727 -23.0727 -23.0727 -23.0727 -22.8326 -22.8326 -22.2555 -22.2555 -22.2555 -22.2555 -22.2535 -22.2535 -22.2535 -22.2535 -22.2400 -22.2400 -22.1931 -22.1931 -21.9848 -21.9848 -21.9848 -21.9848 -21.9401 -21.9401 -21.8561 -21.8561 -21.8561 -21.8561 -21.6017 -21.6017 -21.6017 -21.6017 -21.5789 -21.5789 -21.4649 -21.4649 -21.4649 -21.4649 11.9236 11.9236 15.4524 15.4524 15.4524 15.4524 15.9561 15.9561 16.3226 16.3226 16.3226 16.3226 16.6559 16.6559 17.2089 17.2089 17.2547 17.2547 17.2547 17.2547 17.3149 17.3149 17.3149 17.3149 17.8350 17.8350 17.9645 17.9645 18.3394 18.3394 18.3394 18.3394 18.3837 18.3837 18.3837 18.3837 18.3909 18.3909 18.4339 18.4339 18.9209 18.9209 18.9430 18.9430 18.9430 18.9430 18.9866 18.9866 18.9866 18.9866 20.7875 20.7875 20.7875 20.7875 20.9250 20.9250 20.9518 20.9518 20.9518 20.9518 20.9802 20.9802 21.1654 21.1654 21.1654 21.1654 21.5673 21.5673 21.5673 21.5673 22.2559 22.2559 22.2559 22.2559 22.2811 22.2811 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 ( 8353 PWs) bands (ev): -65.6012 -65.6012 -65.6008 -65.6008 -51.0295 -51.0295 -50.9911 -50.9911 -50.9753 -50.9753 -50.8578 -50.8578 -50.8413 -50.8413 -50.8412 -50.8412 -34.0027 -34.0027 -34.0005 -34.0005 -23.1910 -23.1910 -23.1762 -23.1762 -23.1327 -23.1327 -23.0659 -23.0659 -23.0428 -23.0428 -22.8458 -22.8458 -22.2903 -22.2903 -22.2553 -22.2553 -22.2459 -22.2459 -22.2354 -22.2354 -22.1853 -22.1853 -22.1649 -22.1649 -22.0154 -22.0154 -21.9932 -21.9932 -21.9564 -21.9564 -21.8499 -21.8499 -21.8255 -21.8255 -21.6245 -21.6245 -21.6155 -21.6155 -21.6007 -21.6007 -21.5061 -21.5061 -21.4736 -21.4736 12.2640 12.2640 15.2996 15.2996 15.6335 15.6335 15.6891 15.6891 16.1572 16.1572 16.2574 16.2574 16.5662 16.5662 16.8350 16.8350 17.0943 17.0943 17.3821 17.3821 17.4136 17.4136 17.6645 17.6645 17.7987 17.7987 17.8970 17.8970 17.9147 17.9147 18.1073 18.1073 18.1555 18.1555 18.4133 18.4133 18.4940 18.4940 18.6237 18.6237 18.9032 18.9032 19.1170 19.1170 19.2928 19.2928 19.3383 19.3383 19.6121 19.6121 20.2004 20.2004 20.7198 20.7198 20.7430 20.7430 20.9050 20.9050 21.1083 21.1083 21.1895 21.1895 21.2647 21.2647 21.4541 21.4541 21.4984 21.4984 22.0028 22.0028 22.3280 22.3280 22.3540 22.3540 22.3603 22.3603 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): -65.6010 -65.6010 -65.6009 -65.6009 -51.0149 -51.0149 -51.0017 -51.0017 -50.9433 -50.9433 -50.8960 -50.8960 -50.8403 -50.8403 -50.8403 -50.8403 -34.0017 -34.0017 -34.0008 -34.0008 -23.1977 -23.1977 -23.1907 -23.1907 -23.0731 -23.0731 -23.0562 -23.0562 -22.9678 -22.9678 -22.8910 -22.8910 -22.2789 -22.2789 -22.2615 -22.2615 -22.2228 -22.2228 -22.2045 -22.2045 -22.1600 -22.1600 -22.1041 -22.1041 -22.0572 -22.0572 -21.9839 -21.9839 -21.9624 -21.9624 -21.9171 -21.9171 -21.7659 -21.7659 -21.6851 -21.6851 -21.6669 -21.6669 -21.6499 -21.6499 -21.5169 -21.5169 -21.4943 -21.4943 13.1983 13.1983 14.4411 14.4411 15.4767 15.4767 15.8119 15.8119 16.0689 16.0689 16.1059 16.1059 16.5106 16.5106 16.6331 16.6331 16.9778 16.9778 17.0573 17.0573 17.1616 17.1616 17.2162 17.2162 18.0671 18.0671 18.1655 18.1655 18.2539 18.2539 18.3548 18.3548 18.3704 18.3704 18.4242 18.4242 18.4417 18.4417 18.5135 18.5135 19.0750 19.0750 19.4988 19.4988 19.5561 19.5561 19.6176 19.6176 19.9096 19.9096 20.1973 20.1973 20.4291 20.4291 20.4447 20.4447 20.7386 20.7386 21.1408 21.1408 21.2631 21.2631 21.2651 21.2651 21.5562 21.5562 21.6044 21.6044 21.7608 21.7608 21.9747 21.9747 21.9762 21.9762 22.4337 22.4337 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 0.9832 0.9832 0.9492 0.9492 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 ( 8342 PWs) bands (ev): -65.6011 -65.6011 -65.6008 -65.6008 -51.0219 -51.0219 -50.9851 -50.9851 -50.9734 -50.9734 -50.8575 -50.8575 -50.8549 -50.8549 -50.8407 -50.8407 -34.0023 -34.0023 -34.0005 -34.0005 -23.1916 -23.1916 -23.1429 -23.1429 -23.1357 -23.1357 -23.0519 -23.0519 -23.0268 -23.0268 -22.8580 -22.8580 -22.2946 -22.2946 -22.2538 -22.2538 -22.2455 -22.2455 -22.1978 -22.1978 -22.1670 -22.1670 -22.1501 -22.1501 -22.0346 -22.0346 -22.0057 -22.0057 -21.9554 -21.9554 -21.8445 -21.8445 -21.8135 -21.8135 -21.6519 -21.6519 -21.6260 -21.6260 -21.6178 -21.6178 -21.5398 -21.5398 -21.4950 -21.4950 12.5921 12.5921 15.3938 15.3938 15.4733 15.4733 15.7107 15.7107 15.9759 15.9759 16.0781 16.0781 16.6596 16.6596 16.7748 16.7748 16.9474 16.9474 17.0427 17.0427 17.3743 17.3743 17.5460 17.5460 17.8088 17.8088 17.9405 17.9405 18.0660 18.0660 18.1758 18.1758 18.1852 18.1852 18.4885 18.4885 18.6791 18.6791 18.8919 18.8919 18.9358 18.9358 18.9993 18.9993 19.0858 19.0858 19.4194 19.4194 20.1094 20.1094 20.4825 20.4825 20.5951 20.5951 20.6815 20.6815 20.7700 20.7700 20.8926 20.8926 21.1815 21.1815 21.4069 21.4069 21.5775 21.5775 21.7393 21.7393 22.0257 22.0257 22.1407 22.1407 22.2831 22.2831 22.3618 22.3618 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 0.5373 0.5373 0.0003 0.0003 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 ( 8341 PWs) bands (ev): -65.6010 -65.6010 -65.6009 -65.6009 -51.0088 -51.0088 -50.9910 -50.9910 -50.9423 -50.9423 -50.8963 -50.8963 -50.8546 -50.8546 -50.8403 -50.8403 -34.0014 -34.0014 -34.0007 -34.0007 -23.2024 -23.2024 -23.1475 -23.1475 -23.0683 -23.0683 -23.0433 -23.0433 -22.9679 -22.9679 -22.8990 -22.8990 -22.2828 -22.2828 -22.2553 -22.2553 -22.2055 -22.2055 -22.1792 -22.1792 -22.1488 -22.1488 -22.0945 -22.0945 -22.0635 -22.0635 -21.9965 -21.9965 -21.9573 -21.9573 -21.9089 -21.9089 -21.7754 -21.7754 -21.7061 -21.7061 -21.6938 -21.6938 -21.6486 -21.6486 -21.5523 -21.5523 -21.5179 -21.5179 13.4848 13.4848 14.6312 14.6312 15.5300 15.5300 15.7114 15.7114 15.8250 15.8250 16.0800 16.0800 16.4409 16.4409 16.5306 16.5306 16.8222 16.8222 17.0175 17.0175 17.1693 17.1693 17.6146 17.6146 17.6660 17.6660 17.8334 17.8334 18.2330 18.2330 18.3682 18.3682 18.4535 18.4535 18.5204 18.5204 18.6094 18.6094 18.8461 18.8461 19.1460 19.1460 19.2565 19.2565 19.4441 19.4441 19.8238 19.8238 20.1162 20.1162 20.2520 20.2520 20.4365 20.4365 20.7459 20.7459 20.8215 20.8215 21.0848 21.0848 21.1984 21.1984 21.2759 21.2759 21.3608 21.3608 21.8189 21.8189 21.8878 21.8878 21.9793 21.9793 22.0572 22.0572 22.4051 22.4051 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 0.9715 0.9715 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 ( 8358 PWs) bands (ev): -65.6010 -65.6010 -65.6009 -65.6009 -51.0064 -51.0064 -50.9613 -50.9613 -50.9396 -50.9396 -50.9010 -50.9010 -50.8907 -50.8907 -50.8401 -50.8401 -34.0008 -34.0008 -34.0006 -34.0006 -23.2141 -23.2141 -23.0670 -23.0670 -23.0555 -23.0555 -23.0269 -23.0269 -22.9597 -22.9597 -22.9256 -22.9256 -22.2750 -22.2750 -22.2601 -22.2601 -22.1658 -22.1658 -22.1361 -22.1361 -22.1059 -22.1059 -22.0757 -22.0757 -22.0575 -22.0575 -22.0053 -22.0053 -21.9555 -21.9555 -21.9080 -21.9080 -21.8765 -21.8765 -21.7476 -21.7476 -21.7406 -21.7406 -21.6371 -21.6371 -21.5826 -21.5826 -21.5539 -21.5539 14.2087 14.2087 14.8148 14.8148 15.4042 15.4042 15.6217 15.6217 15.7868 15.7868 15.9210 15.9210 16.3346 16.3346 16.4465 16.4465 16.6118 16.6118 17.0006 17.0006 17.1608 17.1608 17.1820 17.1820 17.2921 17.2921 18.0862 18.0862 18.2696 18.2696 18.3247 18.3247 18.5762 18.5762 18.6101 18.6101 18.7541 18.7541 18.9049 18.9049 19.0101 19.0101 19.6304 19.6304 19.8260 19.8260 19.8778 19.8778 19.9377 19.9377 20.1842 20.1842 20.5801 20.5801 20.8684 20.8684 21.0421 21.0421 21.0986 21.0986 21.2512 21.2512 21.3422 21.3422 21.5392 21.5392 21.8025 21.8025 21.9473 21.9473 21.9853 21.9853 22.0560 22.0560 22.1534 22.1534 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 0.0009 0.0009 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 ( 8370 PWs) bands (ev): -65.6011 -65.6011 -65.6009 -65.6009 -51.0151 -51.0151 -50.9768 -50.9768 -50.9768 -50.9768 -50.8585 -50.8585 -50.8585 -50.8585 -50.8556 -50.8556 -34.0019 -34.0019 -34.0005 -34.0005 -23.1522 -23.1522 -23.1462 -23.1462 -23.1393 -23.1393 -23.0363 -23.0363 -23.0183 -23.0183 -22.8694 -22.8694 -22.2911 -22.2911 -22.2476 -22.2476 -22.2327 -22.2327 -22.1746 -22.1746 -22.1578 -22.1578 -22.1387 -22.1387 -22.0531 -22.0531 -22.0085 -22.0085 -21.9599 -21.9599 -21.8357 -21.8357 -21.8092 -21.8092 -21.6619 -21.6619 -21.6505 -21.6505 -21.6370 -21.6370 -21.5676 -21.5676 -21.5255 -21.5255 12.9075 12.9075 15.4625 15.4625 15.5596 15.5596 15.6098 15.6098 15.8795 15.8795 15.9006 15.9006 16.5211 16.5211 16.7344 16.7344 16.7789 16.7789 17.0128 17.0128 17.4710 17.4710 17.5186 17.5186 17.5337 17.5337 17.8810 17.8810 17.9393 17.9393 18.2532 18.2532 18.3543 18.3543 18.7532 18.7532 18.8392 18.8392 18.9555 18.9555 19.0301 19.0301 19.0771 19.0771 19.1758 19.1758 19.3437 19.3437 20.3761 20.3761 20.5033 20.5033 20.5911 20.5911 20.7758 20.7758 20.8119 20.8119 20.9457 20.9457 21.0907 21.0907 21.3035 21.3035 21.3171 21.3171 22.0032 22.0032 22.0203 22.0203 22.1369 22.1369 22.1649 22.1649 22.3661 22.3661 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 0.9997 0.9997 0.2009 0.2009 0.0004 0.0004 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 ( 8333 PWs) bands (ev): -65.6010 -65.6010 -65.6009 -65.6009 -50.9969 -50.9969 -50.9851 -50.9851 -50.9436 -50.9436 -50.8954 -50.8954 -50.8559 -50.8559 -50.8548 -50.8548 -34.0010 -34.0010 -34.0006 -34.0006 -23.1594 -23.1594 -23.1495 -23.1495 -23.0658 -23.0658 -23.0316 -23.0316 -22.9694 -22.9694 -22.9069 -22.9069 -22.2741 -22.2741 -22.2365 -22.2365 -22.1965 -22.1965 -22.1608 -22.1608 -22.1371 -22.1371 -22.1002 -22.1002 -22.0599 -22.0599 -22.0033 -22.0033 -21.9628 -21.9628 -21.9031 -21.9031 -21.7799 -21.7799 -21.7204 -21.7204 -21.6946 -21.6946 -21.6768 -21.6768 -21.5829 -21.5829 -21.5511 -21.5511 13.7581 13.7581 14.8130 14.8130 15.5722 15.5722 15.6515 15.6515 15.8216 15.8216 15.9364 15.9364 16.2679 16.2679 16.4657 16.4657 16.8127 16.8127 17.0059 17.0059 17.0993 17.0993 17.2322 17.2322 17.7689 17.7689 18.0790 18.0790 18.2291 18.2291 18.2997 18.2997 18.3501 18.3501 18.6092 18.6092 18.8314 18.8314 18.9578 18.9578 19.1293 19.1293 19.2475 19.2475 19.6541 19.6541 19.7335 19.7335 20.3214 20.3214 20.4109 20.4109 20.6205 20.6205 20.7804 20.7804 20.8316 20.8316 20.9055 20.9055 21.2583 21.2583 21.2969 21.2969 21.4837 21.4837 21.7070 21.7070 21.7414 21.7414 22.0110 22.0110 22.2044 22.2044 22.2490 22.2490 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 0.9955 0.9955 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 0.4000 0.4000 ( 8330 PWs) bands (ev): -65.6010 -65.6010 -65.6009 -65.6009 -50.9896 -50.9896 -50.9572 -50.9572 -50.9399 -50.9399 -50.8997 -50.8997 -50.8907 -50.8907 -50.8549 -50.8549 -34.0006 -34.0006 -34.0003 -34.0003 -23.1646 -23.1646 -23.0665 -23.0665 -23.0569 -23.0569 -23.0179 -23.0179 -22.9664 -22.9664 -22.9334 -22.9334 -22.2506 -22.2506 -22.2260 -22.2260 -22.1569 -22.1569 -22.1287 -22.1287 -22.1059 -22.1059 -22.0768 -22.0768 -22.0600 -22.0600 -22.0099 -22.0099 -21.9686 -21.9686 -21.9052 -21.9052 -21.8771 -21.8771 -21.7584 -21.7584 -21.7291 -21.7291 -21.6685 -21.6685 -21.6201 -21.6201 -21.5895 -21.5895 14.4427 14.4427 15.0035 15.0035 15.4373 15.4373 15.6465 15.6465 15.7017 15.7017 15.9406 15.9406 16.1295 16.1295 16.3451 16.3451 16.6245 16.6245 16.8751 16.8751 16.9863 16.9863 17.0662 17.0662 17.5256 17.5256 18.1553 18.1553 18.3553 18.3553 18.4529 18.4529 18.5877 18.5877 18.6806 18.6806 18.7481 18.7481 19.0277 19.0277 19.1551 19.1551 19.4304 19.4304 19.4730 19.4730 20.0464 20.0464 20.4276 20.4276 20.4905 20.4905 20.5319 20.5319 20.8701 20.8701 21.0872 21.0872 21.2124 21.2124 21.2817 21.2817 21.3644 21.3644 21.5137 21.5137 21.5883 21.5883 21.6551 21.6551 22.0256 22.0256 22.1043 22.1043 22.2245 22.2245 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 0.9849 0.9849 0.3909 0.3909 0.0298 0.0298 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 ( 8318 PWs) bands (ev): -65.6009 -65.6009 -65.6009 -65.6009 -50.9555 -50.9555 -50.9439 -50.9439 -50.9439 -50.9439 -50.8974 -50.8974 -50.8973 -50.8973 -50.8924 -50.8924 -34.0001 -34.0001 -34.0000 -34.0000 -23.0691 -23.0691 -23.0651 -23.0651 -23.0537 -23.0537 -23.0032 -23.0032 -22.9825 -22.9825 -22.9602 -22.9602 -22.1862 -22.1862 -22.1625 -22.1625 -22.1383 -22.1383 -22.0991 -22.0991 -22.0937 -22.0937 -22.0885 -22.0885 -22.0779 -22.0779 -21.9976 -21.9976 -21.9913 -21.9913 -21.9101 -21.9101 -21.8881 -21.8881 -21.8705 -21.8705 -21.7080 -21.7080 -21.7034 -21.7034 -21.6590 -21.6590 -21.6418 -21.6418 15.0078 15.0078 15.3639 15.3639 15.4715 15.4715 15.5110 15.5110 15.6816 15.6816 15.8207 15.8207 15.9091 15.9091 16.1674 16.1674 16.6602 16.6602 16.7093 16.7093 16.7972 16.7972 16.8802 16.8802 18.1616 18.1616 18.3035 18.3035 18.4406 18.4406 18.4799 18.4799 18.5318 18.5318 18.7041 18.7041 18.7477 18.7477 19.0243 19.0243 19.0675 19.0675 19.4004 19.4004 19.6136 19.6136 19.7189 19.7189 20.4147 20.4147 20.5232 20.5232 20.8961 20.8961 21.1685 21.1685 21.3153 21.3153 21.3382 21.3382 21.3553 21.3553 21.5120 21.5120 21.6013 21.6013 21.6666 21.6666 21.6815 21.6815 21.7654 21.7654 22.1772 22.1772 22.2701 22.2701 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 0.9941 0.9941 0.0550 0.0550 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 20.4845 ev ! total energy = -1427.38745454 Ry Harris-Foulkes estimate = -1427.38745454 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -398.38763793 Ry hartree contribution = 264.82417096 Ry xc contribution = -195.00579827 Ry ewald contribution = -1098.81753103 Ry smearing contrib. (-TS) = -0.00065828 Ry convergence has been achieved in 12 iterations Writing output data file Cr3Os.save init_run : 1.88s CPU 2.03s WALL ( 1 calls) electrons : 78.34s CPU 79.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.74s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 69.68s CPU 70.56s WALL ( 12 calls) sum_band : 7.48s CPU 7.56s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.05s WALL ( 13 calls) newd : 1.14s CPU 1.16s WALL ( 13 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 250 calls) cegterg : 67.29s CPU 67.88s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.34s WALL ( 120 calls) addusdens : 0.26s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 35.93s CPU 36.33s WALL ( 637 calls) s_psi : 2.51s CPU 2.45s WALL ( 637 calls) g_psi : 0.06s CPU 0.09s WALL ( 507 calls) cdiaghg : 21.14s CPU 21.39s WALL ( 627 calls) cegterg:over : 3.08s CPU 3.09s WALL ( 507 calls) cegterg:upda : 2.97s CPU 2.94s WALL ( 507 calls) cegterg:last : 0.94s CPU 0.94s WALL ( 120 calls) cdiaghg:chol : 1.45s CPU 1.36s WALL ( 627 calls) cdiaghg:inve : 0.91s CPU 1.03s WALL ( 627 calls) cdiaghg:para : 1.88s CPU 1.87s WALL ( 1254 calls) Called by h_psi: h_psi:vloc : 28.81s CPU 29.17s WALL ( 637 calls) h_psi:vnl : 7.00s CPU 7.04s WALL ( 637 calls) add_vuspsi : 3.80s CPU 3.85s WALL ( 637 calls) General routines calbec : 4.38s CPU 4.33s WALL ( 757 calls) fft : 0.09s CPU 0.07s WALL ( 243 calls) fftw : 32.41s CPU 32.85s WALL ( 218520 calls) Parallel routines fft_scatter : 10.58s CPU 10.74s WALL ( 218763 calls) PWSCF : 1m23.11s CPU 1m26.12s WALL This run was terminated on: 17:24:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=