Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:41 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 52 52 14 1744 1744 252 Max 53 53 15 1751 1751 259 Sum 1901 1901 529 62933 62933 9171 bravais-lattice index = 14 lattice parameter (alat) = 8.6701 a.u. unit-cell volume = 651.7285 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 8.670063 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 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: 62933 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 448, 134) NL pseudopotentials 0.93 Mb ( 224, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.00 Mb ( 393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 448, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 111.98867, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 7.9 secs total energy = -1367.31675166 Ry Harris-Foulkes estimate = -1372.31777203 Ry estimated scf accuracy < 6.58832279 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 3.8 total cpu time spent up to now is 14.7 secs total energy = -1367.47179678 Ry Harris-Foulkes estimate = -1372.26259777 Ry estimated scf accuracy < 10.36435295 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 4.1 total cpu time spent up to now is 20.4 secs total energy = -1368.44125596 Ry Harris-Foulkes estimate = -1373.59201607 Ry estimated scf accuracy < 37.99418554 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-03, avg # of iterations = 2.4 total cpu time spent up to now is 24.1 secs total energy = -1370.09284960 Ry Harris-Foulkes estimate = -1370.20680383 Ry estimated scf accuracy < 0.55317428 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 5.6 total cpu time spent up to now is 31.1 secs total energy = -1370.27750452 Ry Harris-Foulkes estimate = -1370.29168962 Ry estimated scf accuracy < 0.18651616 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.6 total cpu time spent up to now is 34.5 secs total energy = -1370.27326436 Ry Harris-Foulkes estimate = -1370.28068649 Ry estimated scf accuracy < 0.06284632 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 38.6 secs total energy = -1370.27806047 Ry Harris-Foulkes estimate = -1370.27808510 Ry estimated scf accuracy < 0.00033839 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.02E-07, avg # of iterations = 8.3 total cpu time spent up to now is 49.0 secs total energy = -1370.27970164 Ry Harris-Foulkes estimate = -1370.27981424 Ry estimated scf accuracy < 0.00163083 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.3 total cpu time spent up to now is 52.5 secs total energy = -1370.27966484 Ry Harris-Foulkes estimate = -1370.27972246 Ry estimated scf accuracy < 0.00055670 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 4.7 total cpu time spent up to now is 57.1 secs total energy = -1370.27970787 Ry Harris-Foulkes estimate = -1370.27970861 Ry estimated scf accuracy < 0.00000564 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 6.2 total cpu time spent up to now is 63.9 secs total energy = -1370.27971019 Ry Harris-Foulkes estimate = -1370.27971338 Ry estimated scf accuracy < 0.00002000 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 4.6 total cpu time spent up to now is 69.1 secs total energy = -1370.27971186 Ry Harris-Foulkes estimate = -1370.27971230 Ry estimated scf accuracy < 0.00000298 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-09, avg # of iterations = 1.5 total cpu time spent up to now is 72.4 secs total energy = -1370.27971207 Ry Harris-Foulkes estimate = -1370.27971207 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 6.2 total cpu time spent up to now is 80.2 secs total energy = -1370.27971215 Ry Harris-Foulkes estimate = -1370.27971216 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 4.5 total cpu time spent up to now is 84.7 secs total energy = -1370.27971215 Ry Harris-Foulkes estimate = -1370.27971215 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.5 total cpu time spent up to now is 88.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7881 PWs) bands (ev): -52.6540 -52.6540 -52.5482 -52.5482 -52.5482 -52.5482 -52.3688 -52.3688 -52.3688 -52.3688 -52.3688 -52.3688 -52.3204 -52.3204 -52.2994 -52.2994 -24.8212 -24.8212 -24.8212 -24.8212 -24.7683 -24.7683 -24.5860 -24.5860 -24.5837 -24.5837 -24.5837 -24.5837 -24.5041 -24.5041 -24.1573 -24.1573 -23.8246 -23.8246 -23.8246 -23.8246 -23.8226 -23.8226 -23.7315 -23.7315 -23.7315 -23.7315 -23.6412 -23.6412 -23.4900 -23.4900 -23.4900 -23.4900 -23.4374 -23.4374 -23.4238 -23.4238 -23.4238 -23.4238 -23.2433 -23.2433 -23.2433 -23.2433 -23.1024 -23.1024 -23.0417 -23.0417 -23.0417 -23.0417 11.1907 11.1907 14.7753 14.7753 14.7753 14.7753 15.4771 15.4771 15.6039 15.6039 15.6134 15.6134 15.6134 15.6134 16.1661 16.1661 16.1862 16.1862 16.1862 16.1862 16.1887 16.1887 16.6010 16.6010 16.6010 16.6010 16.6051 16.6051 16.9030 16.9030 17.2169 17.2169 17.2169 17.2169 17.3832 17.3832 17.3872 17.3872 17.3872 17.3872 17.6671 17.6671 17.6671 17.6671 18.4245 18.4245 18.4245 18.4245 18.4670 18.4670 19.4987 19.4987 19.4987 19.4987 19.5528 19.5528 19.5872 19.5872 19.6136 19.6136 19.6136 19.6136 19.8203 19.8203 19.8203 19.8203 20.2151 20.2151 20.2151 20.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 7917 PWs) bands (ev): -52.6364 -52.6364 -52.5544 -52.5544 -52.5371 -52.5371 -52.3965 -52.3965 -52.3730 -52.3730 -52.3730 -52.3730 -52.3224 -52.3224 -52.2999 -52.2999 -24.8254 -24.8254 -24.8020 -24.8020 -24.7364 -24.7364 -24.5824 -24.5824 -24.5786 -24.5786 -24.5682 -24.5682 -24.4854 -24.4854 -24.1851 -24.1851 -23.8311 -23.8311 -23.8203 -23.8203 -23.8179 -23.8179 -23.7207 -23.7207 -23.6916 -23.6916 -23.6356 -23.6356 -23.5228 -23.5228 -23.5018 -23.5018 -23.4603 -23.4603 -23.4049 -23.4049 -23.3966 -23.3966 -23.2552 -23.2552 -23.2517 -23.2517 -23.1567 -23.1567 -23.0771 -23.0771 -23.0486 -23.0486 11.5272 11.5272 14.5634 14.5634 14.9555 14.9555 14.9875 14.9875 15.5480 15.5480 15.5536 15.5536 15.9932 15.9932 16.1160 16.1160 16.1163 16.1163 16.1680 16.1680 16.2273 16.2273 16.3973 16.3973 16.6867 16.6867 16.6913 16.6913 16.7681 16.7681 16.8633 16.8633 17.4319 17.4319 17.4338 17.4338 17.5575 17.5575 17.6327 17.6327 17.7492 17.7492 17.7549 17.7549 18.3909 18.3909 18.4000 18.4000 18.6524 18.6524 18.9421 18.9421 19.4185 19.4185 19.4410 19.4410 19.5074 19.5074 19.8370 19.8370 19.8392 19.8392 19.8578 19.8578 20.0591 20.0591 20.1044 20.1044 20.5250 20.5250 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 0.8047 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7860 PWs) bands (ev): -52.6025 -52.6025 -52.5679 -52.5679 -52.4981 -52.4981 -52.4447 -52.4447 -52.3711 -52.3711 -52.3711 -52.3711 -52.3134 -52.3134 -52.3056 -52.3056 -24.8253 -24.8253 -24.8133 -24.8133 -24.6312 -24.6312 -24.5819 -24.5819 -24.5721 -24.5721 -24.5656 -24.5656 -24.3909 -24.3909 -24.2691 -24.2691 -23.8237 -23.8237 -23.8161 -23.8161 -23.7636 -23.7636 -23.7021 -23.7021 -23.6374 -23.6374 -23.6056 -23.6056 -23.6001 -23.6001 -23.4913 -23.4913 -23.4751 -23.4751 -23.4589 -23.4589 -23.3558 -23.3558 -23.3022 -23.3022 -23.2674 -23.2674 -23.2673 -23.2673 -23.0814 -23.0814 -23.0654 -23.0654 12.4567 12.4567 13.7190 13.7190 14.6676 14.6676 14.9385 14.9385 15.5153 15.5153 15.5185 15.5185 15.8887 15.8887 15.8899 15.8899 16.0333 16.0333 16.2110 16.2110 16.3495 16.3495 16.5392 16.5392 16.6077 16.6077 16.9253 16.9253 16.9296 16.9296 17.0082 17.0082 17.6815 17.6815 17.7524 17.7524 17.7652 17.7652 17.7659 17.7659 17.8119 17.8119 18.1631 18.1631 18.1634 18.1634 18.1769 18.1769 18.5943 18.5943 19.1156 19.1156 19.1448 19.1448 19.1462 19.1462 19.4471 19.4471 19.7562 19.7562 19.8497 19.8497 19.8685 19.8685 20.2417 20.2417 20.2423 20.2423 20.2716 20.2716 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7881 PWs) bands (ev): -52.6196 -52.6196 -52.5474 -52.5474 -52.5327 -52.5327 -52.3947 -52.3947 -52.3935 -52.3935 -52.3716 -52.3716 -52.3178 -52.3178 -52.3029 -52.3029 -24.8201 -24.8201 -24.7584 -24.7584 -24.7330 -24.7330 -24.5769 -24.5769 -24.5706 -24.5706 -24.5499 -24.5499 -24.4768 -24.4768 -24.2112 -24.2112 -23.8345 -23.8345 -23.8147 -23.8147 -23.8014 -23.8014 -23.7033 -23.7033 -23.6741 -23.6741 -23.6306 -23.6306 -23.5417 -23.5417 -23.5137 -23.5137 -23.4573 -23.4573 -23.4022 -23.4022 -23.3821 -23.3821 -23.2685 -23.2685 -23.2608 -23.2608 -23.1781 -23.1781 -23.1336 -23.1336 -23.0667 -23.0667 11.8531 11.8531 14.6121 14.6121 14.8761 14.8761 14.9850 14.9850 15.3460 15.3460 15.4366 15.4366 15.9829 15.9829 16.0003 16.0003 16.1041 16.1041 16.2074 16.2074 16.3976 16.3976 16.4549 16.4549 16.5671 16.5671 16.7409 16.7409 16.8567 16.8567 17.0461 17.0461 17.0645 17.0645 17.5895 17.5895 17.6758 17.6758 17.6949 17.6949 17.8404 17.8404 17.9630 17.9630 18.0312 18.0312 18.2812 18.2812 18.9659 18.9659 19.2294 19.2294 19.3775 19.3775 19.3890 19.3890 19.4313 19.4313 19.5080 19.5080 19.7949 19.7949 20.0281 20.0281 20.2265 20.2265 20.2989 20.2989 20.5675 20.5675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 7874 PWs) bands (ev): -52.5915 -52.5915 -52.5573 -52.5573 -52.4989 -52.4989 -52.4451 -52.4451 -52.3936 -52.3936 -52.3708 -52.3708 -52.3139 -52.3139 -52.3089 -52.3089 -24.8267 -24.8267 -24.7537 -24.7537 -24.6309 -24.6309 -24.5777 -24.5777 -24.5617 -24.5617 -24.5425 -24.5425 -24.4028 -24.4028 -24.2898 -24.2898 -23.8213 -23.8213 -23.8047 -23.8047 -23.7474 -23.7474 -23.6858 -23.6858 -23.6365 -23.6365 -23.6061 -23.6061 -23.5969 -23.5969 -23.5123 -23.5123 -23.4611 -23.4611 -23.4516 -23.4516 -23.3594 -23.3594 -23.3158 -23.3158 -23.2963 -23.2963 -23.2623 -23.2623 -23.1513 -23.1513 -23.0811 -23.0811 12.7475 12.7475 13.9312 13.9312 14.7567 14.7567 14.9735 14.9735 15.2803 15.2803 15.3181 15.3181 15.6366 15.6366 15.8567 15.8567 16.1769 16.1769 16.3011 16.3011 16.5973 16.5973 16.6299 16.6299 16.6774 16.6774 16.7926 16.7926 17.0707 17.0707 17.1995 17.1995 17.2576 17.2576 17.3697 17.3697 17.6746 17.6746 17.7377 17.7377 17.9217 17.9217 17.9647 17.9647 18.2510 18.2510 18.4930 18.4930 18.7987 18.7987 18.9661 18.9661 19.1712 19.1712 19.4454 19.4454 19.5115 19.5115 19.6932 19.6932 19.8129 19.8129 19.9035 19.9035 19.9889 19.9889 20.4464 20.4464 20.5008 20.5009 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 0.0001 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 k = 0.0000 0.4000 0.4000 ( 7866 PWs) bands (ev): -52.5751 -52.5751 -52.5238 -52.5238 -52.4945 -52.4945 -52.4508 -52.4508 -52.4377 -52.4377 -52.3699 -52.3699 -52.3151 -52.3151 -52.3122 -52.3122 -24.8366 -24.8366 -24.6402 -24.6402 -24.6269 -24.6269 -24.5791 -24.5791 -24.5319 -24.5319 -24.4913 -24.4913 -24.4173 -24.4173 -24.3503 -24.3503 -23.8121 -23.8121 -23.7705 -23.7705 -23.6944 -23.6944 -23.6604 -23.6604 -23.6337 -23.6337 -23.6065 -23.6065 -23.5824 -23.5824 -23.5276 -23.5276 -23.4640 -23.4640 -23.4504 -23.4504 -23.4222 -23.4222 -23.3628 -23.3628 -23.3488 -23.3488 -23.2618 -23.2618 -23.2232 -23.2232 -23.0971 -23.0971 13.5249 13.5249 14.4008 14.4008 14.4864 14.4864 14.8877 14.8877 15.0072 15.0072 15.1132 15.1132 15.3312 15.3312 15.8919 15.8919 16.3848 16.3848 16.4392 16.4392 16.5797 16.5797 16.7118 16.7118 16.8500 16.8500 16.8625 16.8625 16.9413 16.9413 17.2821 17.2821 17.3102 17.3102 17.3165 17.3165 17.3986 17.3986 17.4828 17.4828 17.7749 17.7749 18.3120 18.3120 18.4447 18.4447 18.4955 18.4955 18.5540 18.5540 18.9742 18.9742 19.2744 19.2744 19.4460 19.4460 19.6207 19.6207 19.7804 19.7804 19.8997 19.8997 19.9604 19.9604 20.1687 20.1687 20.4126 20.4126 20.4883 20.4883 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7877 PWs) bands (ev): -52.6070 -52.6070 -52.5355 -52.5355 -52.5355 -52.5355 -52.3960 -52.3960 -52.3918 -52.3918 -52.3918 -52.3918 -52.3167 -52.3167 -52.3056 -52.3056 -24.7630 -24.7630 -24.7618 -24.7618 -24.7323 -24.7323 -24.5678 -24.5678 -24.5516 -24.5516 -24.5473 -24.5473 -24.4733 -24.4733 -24.2363 -24.2363 -23.8328 -23.8328 -23.7985 -23.7985 -23.7931 -23.7931 -23.6855 -23.6855 -23.6653 -23.6653 -23.6253 -23.6253 -23.5571 -23.5571 -23.5192 -23.5192 -23.4591 -23.4591 -23.3965 -23.3965 -23.3740 -23.3740 -23.2796 -23.2796 -23.2695 -23.2695 -23.1984 -23.1984 -23.1622 -23.1622 -23.1204 -23.1204 12.1668 12.1668 14.8303 14.8303 14.8310 14.8310 14.8849 14.8849 15.2559 15.2559 15.2584 15.2584 15.9244 15.9244 15.9619 15.9619 16.2206 16.2206 16.2255 16.2255 16.3920 16.3920 16.3971 16.3971 16.6113 16.6113 16.7490 16.7490 16.9451 16.9451 17.0493 17.0493 17.0559 17.0559 17.5132 17.5132 17.6273 17.6273 17.6306 17.6306 18.0187 18.0187 18.0333 18.0333 18.1524 18.1524 18.1718 18.1718 19.1745 19.1745 19.2683 19.2683 19.3091 19.3091 19.4455 19.4455 19.5344 19.5344 19.5632 19.5632 19.7404 19.7404 19.9203 19.9203 19.9389 19.9389 20.6037 20.6037 20.6179 20.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 7880 PWs) bands (ev): -52.5775 -52.5775 -52.5499 -52.5499 -52.4978 -52.4978 -52.4460 -52.4460 -52.3937 -52.3937 -52.3917 -52.3917 -52.3141 -52.3141 -52.3130 -52.3130 -24.7663 -24.7663 -24.7533 -24.7533 -24.6293 -24.6293 -24.5634 -24.5634 -24.5527 -24.5527 -24.5352 -24.5352 -24.4137 -24.4137 -24.3097 -24.3097 -23.8133 -23.8133 -23.7892 -23.7892 -23.7349 -23.7349 -23.6711 -23.6711 -23.6335 -23.6335 -23.6067 -23.6067 -23.5943 -23.5943 -23.5193 -23.5193 -23.4675 -23.4675 -23.4456 -23.4456 -23.3589 -23.3589 -23.3232 -23.3232 -23.2982 -23.2982 -23.2829 -23.2829 -23.1779 -23.1779 -23.1472 -23.1472 13.0255 13.0255 14.1331 14.1331 14.8783 14.8783 14.9737 14.9737 15.2040 15.2040 15.2788 15.2788 15.5937 15.5937 15.6295 15.6295 16.2814 16.2814 16.3812 16.3812 16.6016 16.6016 16.6281 16.6281 16.7437 16.7437 16.8185 16.8185 16.8891 16.8891 17.2051 17.2051 17.2266 17.2266 17.3215 17.3215 17.5617 17.5617 17.5801 17.5801 17.9153 17.9153 18.1665 18.1665 18.2703 18.2703 18.4714 18.4714 19.0737 19.0737 19.1210 19.1210 19.3180 19.3180 19.4642 19.4642 19.4823 19.4823 19.5329 19.5329 19.8512 19.8512 19.9353 19.9353 20.1031 20.1031 20.3228 20.3228 20.3573 20.3573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 7860 PWs) bands (ev): -52.5558 -52.5558 -52.5179 -52.5179 -52.4946 -52.4946 -52.4465 -52.4465 -52.4394 -52.4394 -52.3906 -52.3906 -52.3181 -52.3181 -52.3151 -52.3151 -24.7684 -24.7684 -24.6377 -24.6377 -24.6207 -24.6207 -24.5630 -24.5630 -24.5331 -24.5331 -24.4973 -24.4973 -24.4268 -24.4268 -24.3666 -24.3666 -23.7921 -23.7921 -23.7488 -23.7488 -23.6899 -23.6899 -23.6498 -23.6498 -23.6254 -23.6254 -23.6024 -23.6024 -23.5849 -23.5849 -23.5307 -23.5307 -23.4783 -23.4783 -23.4502 -23.4502 -23.4265 -23.4265 -23.3520 -23.3520 -23.3465 -23.3465 -23.2838 -23.2838 -23.2449 -23.2449 -23.1808 -23.1808 13.7568 13.7568 14.5660 14.5660 14.6229 14.6229 14.9485 14.9485 15.0261 15.0261 15.1971 15.1971 15.4391 15.4391 15.6370 15.6370 16.3668 16.3668 16.5033 16.5033 16.5775 16.5775 16.5887 16.5887 16.7057 16.7057 16.8921 16.8921 16.9176 16.9176 17.1209 17.1209 17.2606 17.2606 17.3380 17.3380 17.3957 17.3957 17.6867 17.6867 17.8343 17.8343 17.9926 17.9926 18.2313 18.2313 18.7373 18.7373 19.1069 19.1069 19.1682 19.1682 19.2049 19.2049 19.4640 19.4640 19.7024 19.7024 19.8646 19.8646 19.9503 19.9503 19.9743 19.9743 20.1432 20.1432 20.1599 20.1599 20.2305 20.2305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7859 PWs) bands (ev): -52.5160 -52.5160 -52.4973 -52.4973 -52.4973 -52.4973 -52.4415 -52.4415 -52.4415 -52.4415 -52.4410 -52.4410 -52.3238 -52.3238 -52.3214 -52.3214 -24.6356 -24.6356 -24.6263 -24.6263 -24.6114 -24.6114 -24.5321 -24.5321 -24.5277 -24.5277 -24.5227 -24.5227 -24.4420 -24.4420 -24.4107 -24.4107 -23.7257 -23.7257 -23.6919 -23.6919 -23.6876 -23.6876 -23.6188 -23.6188 -23.6166 -23.6166 -23.6054 -23.6054 -23.5880 -23.5880 -23.5261 -23.5261 -23.5087 -23.5087 -23.4637 -23.4637 -23.4310 -23.4310 -23.4203 -23.4203 -23.3290 -23.3290 -23.3279 -23.3279 -23.2934 -23.2934 -23.2744 -23.2744 14.3294 14.3294 14.8014 14.8014 14.8026 14.8026 15.0671 15.0671 15.1309 15.1309 15.1319 15.1319 15.3726 15.3726 15.5153 15.5153 16.3940 16.3940 16.3968 16.3968 16.4752 16.4752 16.4752 16.4752 16.9707 16.9707 16.9752 16.9752 17.1343 17.1343 17.1584 17.1584 17.1594 17.1594 17.1724 17.1724 17.2873 17.2873 17.5234 17.5234 17.5256 17.5256 18.0538 18.0538 18.3930 18.3930 18.3952 18.3952 19.0939 19.0939 19.1360 19.1360 19.5245 19.5245 19.7270 19.7270 19.9263 19.9263 19.9332 19.9332 20.0027 20.0027 20.1462 20.1462 20.1680 20.1680 20.2861 20.2861 20.2890 20.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.6717 ev ! total energy = -1370.27971215 Ry Harris-Foulkes estimate = -1370.27971215 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -457.72853592 Ry hartree contribution = 287.94254028 Ry xc contribution = -158.16059832 Ry ewald contribution = -1042.33305001 Ry smearing contrib. (-TS) = -0.00006817 Ry convergence has been achieved in 16 iterations Writing output data file Cr.save init_run : 1.49s CPU 1.81s WALL ( 1 calls) electrons : 84.78s CPU 86.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.60s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 78.26s CPU 79.87s WALL ( 16 calls) sum_band : 6.37s CPU 6.45s WALL ( 16 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.06s CPU 0.06s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.18s WALL ( 330 calls) cegterg : 74.82s CPU 76.09s WALL ( 160 calls) Called by sum_band: Called by *egterg: h_psi : 40.68s CPU 41.20s WALL ( 833 calls) g_psi : 0.13s CPU 0.10s WALL ( 663 calls) cdiaghg : 25.76s CPU 26.08s WALL ( 823 calls) cegterg:over : 3.58s CPU 3.56s WALL ( 663 calls) cegterg:upda : 3.21s CPU 3.24s WALL ( 663 calls) cegterg:last : 1.12s CPU 1.13s WALL ( 163 calls) cdiaghg:chol : 1.62s CPU 1.65s WALL ( 823 calls) cdiaghg:inve : 1.27s CPU 1.28s WALL ( 823 calls) cdiaghg:para : 2.28s CPU 2.30s WALL ( 1646 calls) Called by h_psi: h_psi:vloc : 32.29s CPU 32.65s WALL ( 833 calls) h_psi:vnl : 8.26s CPU 8.42s WALL ( 833 calls) add_vuspsi : 4.52s CPU 4.55s WALL ( 833 calls) General routines calbec : 3.73s CPU 3.87s WALL ( 833 calls) fft : 0.06s CPU 0.07s WALL ( 285 calls) fftw : 36.32s CPU 36.83s WALL ( 273672 calls) Parallel routines fft_scatter : 12.43s CPU 12.58s WALL ( 273957 calls) PWSCF : 1m28.11s CPU 1m32.67s WALL This run was terminated on: 17:27:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=