Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:23:19 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 15 1734 1698 261 Max 53 53 16 1739 1711 264 Sum 1901 1885 545 62525 61349 9435 bravais-lattice index = 14 lattice parameter (alat) = 8.5869 a.u. unit-cell volume = 633.1571 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 8.586915 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 62525 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 61349 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 432, 116) NL pseudopotentials 0.76 Mb ( 216, 232) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1739) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 432, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.82 Mb ( 232, 2, 116) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99150, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 39.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.2 secs total energy = -1088.32822809 Ry Harris-Foulkes estimate = -1093.52858189 Ry estimated scf accuracy < 6.46624142 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 4.2 total cpu time spent up to now is 24.8 secs total energy = -1084.55584521 Ry Harris-Foulkes estimate = -1100.08131177 Ry estimated scf accuracy < 51.41532961 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 4.2 total cpu time spent up to now is 35.2 secs total energy = -1091.85550460 Ry Harris-Foulkes estimate = -1092.20175721 Ry estimated scf accuracy < 1.31154671 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.4 total cpu time spent up to now is 41.1 secs total energy = -1091.90336166 Ry Harris-Foulkes estimate = -1091.95432128 Ry estimated scf accuracy < 0.21962323 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 4.5 total cpu time spent up to now is 50.5 secs total energy = -1091.96152753 Ry Harris-Foulkes estimate = -1091.98606312 Ry estimated scf accuracy < 0.06280734 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-05, avg # of iterations = 4.0 total cpu time spent up to now is 58.4 secs total energy = -1091.97159620 Ry Harris-Foulkes estimate = -1091.97927899 Ry estimated scf accuracy < 0.04057108 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 2.9 total cpu time spent up to now is 65.6 secs total energy = -1091.97181232 Ry Harris-Foulkes estimate = -1091.97659162 Ry estimated scf accuracy < 0.01994642 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.2 total cpu time spent up to now is 71.9 secs total energy = -1091.97173885 Ry Harris-Foulkes estimate = -1091.97281435 Ry estimated scf accuracy < 0.00538000 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 7.4 total cpu time spent up to now is 83.6 secs total energy = -1091.97309504 Ry Harris-Foulkes estimate = -1091.97310817 Ry estimated scf accuracy < 0.00005191 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 6.8 total cpu time spent up to now is 97.0 secs total energy = -1091.97294039 Ry Harris-Foulkes estimate = -1091.97320736 Ry estimated scf accuracy < 0.00069606 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 5.9 total cpu time spent up to now is 109.4 secs total energy = -1091.97308304 Ry Harris-Foulkes estimate = -1091.97313764 Ry estimated scf accuracy < 0.00021079 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-08, avg # of iterations = 4.2 total cpu time spent up to now is 117.7 secs total energy = -1091.97310434 Ry Harris-Foulkes estimate = -1091.97310420 Ry estimated scf accuracy < 0.00000251 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 5.5 total cpu time spent up to now is 126.6 secs total energy = -1091.97310411 Ry Harris-Foulkes estimate = -1091.97310477 Ry estimated scf accuracy < 0.00000274 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.3 total cpu time spent up to now is 132.9 secs total energy = -1091.97310426 Ry Harris-Foulkes estimate = -1091.97310429 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 5.1 total cpu time spent up to now is 142.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7689 PWs) bands (ev): -55.5192 -55.5192 -55.4342 -55.4342 -55.4342 -55.4342 -55.2384 -55.2384 -55.2384 -55.2384 -55.2384 -55.2384 -27.7701 -27.7701 -27.7701 -27.7701 -27.7043 -27.7043 -27.4219 -27.4219 -27.4219 -27.4219 -27.2198 -27.2198 -26.7318 -26.7318 -26.7270 -26.7270 -26.7270 -26.7270 -26.6540 -26.6540 -26.4448 -26.4448 -26.4448 -26.4448 -26.3656 -26.3656 -26.3656 -26.3656 -26.3085 -26.3085 -25.9752 -25.9752 -25.9702 -25.9702 -25.9702 -25.9702 -3.1655 -3.1655 -2.9621 -2.9621 10.1859 10.1859 10.1924 10.1924 10.1924 10.1924 10.4771 10.4771 10.4959 10.4959 10.4959 10.4959 11.2166 11.2166 12.5117 12.5117 12.5117 12.5117 12.8820 12.8820 12.8861 12.8861 12.8861 12.8861 13.4838 13.4838 14.0820 14.0820 14.6961 14.6961 14.6961 14.6961 14.6999 14.6999 14.9453 14.9453 14.9453 14.9453 15.5860 15.5860 16.1565 16.1565 16.1565 16.1565 16.1785 16.1785 16.8906 16.8906 16.9124 16.9124 16.9124 16.9124 17.3571 17.3571 17.3571 17.3571 17.6574 17.6574 17.6598 17.6598 17.6598 17.6598 17.6969 17.6969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 ( 7661 PWs) bands (ev): -55.5045 -55.5045 -55.4378 -55.4378 -55.4249 -55.4249 -55.2529 -55.2529 -55.2379 -55.2379 -55.2379 -55.2379 -27.7681 -27.7681 -27.7462 -27.7462 -27.6775 -27.6775 -27.4234 -27.4234 -27.4125 -27.4125 -27.2302 -27.2302 -26.7289 -26.7289 -26.7258 -26.7258 -26.7161 -26.7161 -26.6365 -26.6365 -26.4648 -26.4648 -26.4367 -26.4367 -26.3631 -26.3631 -26.3612 -26.3612 -26.3146 -26.3146 -26.0480 -26.0480 -25.9735 -25.9735 -25.9701 -25.9701 -3.1423 -3.1423 -2.9673 -2.9673 9.9880 9.9880 10.1038 10.1038 10.2195 10.2195 10.2234 10.2234 10.5085 10.5085 10.5196 10.5196 11.9135 11.9135 12.3917 12.3917 12.7814 12.7814 12.9453 12.9453 12.9481 12.9481 13.0175 13.0175 13.6163 13.6163 14.1413 14.1413 14.6215 14.6215 14.6216 14.6216 14.6955 14.6955 14.8966 14.8966 14.9219 14.9219 15.6894 15.6894 15.8732 15.8732 16.1981 16.1981 16.2137 16.2137 16.8636 16.8636 16.8789 16.8789 16.8925 16.8925 17.1873 17.1873 17.2433 17.2433 17.3502 17.3502 17.3751 17.3751 17.4560 17.4560 17.6956 17.6956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 ( 7664 PWs) bands (ev): -55.4841 -55.4841 -55.4506 -55.4506 -55.3947 -55.3947 -55.2920 -55.2920 -55.2392 -55.2392 -55.2392 -55.2392 -27.7623 -27.7623 -27.7438 -27.7438 -27.5651 -27.5651 -27.4329 -27.4329 -27.3829 -27.3829 -27.2653 -27.2653 -26.7264 -26.7264 -26.7244 -26.7244 -26.6630 -26.6630 -26.5851 -26.5851 -26.5127 -26.5127 -26.4157 -26.4157 -26.3721 -26.3721 -26.3511 -26.3511 -26.3269 -26.3269 -26.2408 -26.2408 -25.9740 -25.9740 -25.9712 -25.9712 -3.0868 -3.0868 -2.9869 -2.9869 9.5822 9.5822 9.8227 9.8227 10.2582 10.2582 10.2601 10.2601 10.5909 10.5909 10.5971 10.5971 12.5312 12.5312 12.7814 12.7814 13.0780 13.0780 13.0799 13.0799 13.1838 13.1838 13.2021 13.2021 14.1856 14.1856 14.3007 14.3007 14.4308 14.4308 14.4326 14.4326 14.5436 14.5436 14.6335 14.6335 14.7143 14.7143 15.7188 15.7188 15.7912 15.7912 16.2929 16.2929 16.3137 16.3137 16.7835 16.7835 16.8243 16.8243 16.8364 16.8364 16.9046 16.9046 16.9319 16.9319 16.9479 16.9479 16.9774 16.9774 17.0534 17.0534 17.7147 17.7148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 7672 PWs) bands (ev): -55.4660 -55.4660 -55.4660 -55.4660 -55.3465 -55.3465 -55.3465 -55.3465 -55.2393 -55.2393 -55.2393 -55.2393 -27.7533 -27.7533 -27.7533 -27.7533 -27.4691 -27.4691 -27.4691 -27.4691 -27.3254 -27.3254 -27.3254 -27.3254 -26.7244 -26.7244 -26.7244 -26.7244 -26.5782 -26.5782 -26.5782 -26.5782 -26.4672 -26.4672 -26.4672 -26.4672 -26.3836 -26.3836 -26.3836 -26.3836 -26.3386 -26.3386 -26.3386 -26.3386 -25.9733 -25.9733 -25.9733 -25.9733 -3.0278 -3.0278 -3.0278 -3.0278 9.5566 9.5566 9.5566 9.5566 10.2670 10.2670 10.2670 10.2670 10.6505 10.6505 10.6505 10.6505 12.8911 12.8911 12.8911 12.8911 13.1521 13.1521 13.1521 13.1521 13.4217 13.4217 13.4217 13.4217 14.2339 14.2339 14.2339 14.2339 14.3280 14.3280 14.3280 14.3280 14.4912 14.4912 14.4912 14.4912 15.3519 15.3519 15.3519 15.3519 16.0370 16.0370 16.0370 16.0370 16.5010 16.5010 16.5010 16.5010 16.5316 16.5316 16.5316 16.5316 16.8404 16.8404 16.8404 16.8404 16.9247 16.9247 16.9247 16.9248 17.3017 17.3017 17.3017 17.3017 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 0.1804 0.1804 0.1804 0.1804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1667 ( 7671 PWs) bands (ev): -55.4976 -55.4976 -55.4351 -55.4351 -55.4249 -55.4249 -55.2542 -55.2542 -55.2512 -55.2512 -55.2372 -55.2372 -27.7579 -27.7579 -27.7131 -27.7131 -27.6678 -27.6678 -27.4203 -27.4203 -27.4087 -27.4087 -27.2413 -27.2413 -26.7316 -26.7316 -26.7154 -26.7154 -26.7067 -26.7067 -26.6226 -26.6226 -26.4687 -26.4687 -26.4443 -26.4443 -26.3636 -26.3636 -26.3573 -26.3573 -26.3186 -26.3186 -26.0516 -26.0516 -26.0460 -26.0460 -25.9723 -25.9723 -3.1214 -3.1214 -2.9707 -2.9707 9.7690 9.7690 9.9726 9.9726 10.2659 10.2659 10.2952 10.2952 10.5235 10.5235 10.5370 10.5370 12.3320 12.3320 12.4767 12.4767 12.7223 12.7223 13.0111 13.0111 13.1244 13.1244 13.1551 13.1551 13.7274 13.7274 14.1667 14.1667 14.5223 14.5223 14.5674 14.5674 14.7473 14.7473 14.8040 14.8040 14.9352 14.9352 15.7372 15.7372 15.9262 15.9262 15.9402 15.9402 16.2466 16.2466 16.7715 16.7715 16.8088 16.8088 16.8774 16.8774 16.9949 16.9949 17.2012 17.2012 17.2281 17.2281 17.3893 17.3893 17.4050 17.4050 17.5640 17.5640 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 0.9987 0.9987 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.3333 ( 7634 PWs) bands (ev): -55.4768 -55.4768 -55.4407 -55.4407 -55.3940 -55.3940 -55.2916 -55.2916 -55.2520 -55.2520 -55.2369 -55.2369 -27.7546 -27.7546 -27.6963 -27.6963 -27.5645 -27.5645 -27.4275 -27.4275 -27.3836 -27.3836 -27.2744 -27.2744 -26.7333 -26.7333 -26.7034 -26.7034 -26.6549 -26.6549 -26.5787 -26.5787 -26.5068 -26.5068 -26.4292 -26.4292 -26.3726 -26.3726 -26.3541 -26.3541 -26.3245 -26.3245 -26.2403 -26.2403 -26.0491 -26.0491 -25.9724 -25.9724 -3.0715 -3.0715 -2.9855 -2.9855 9.4902 9.4902 9.7144 9.7144 10.3282 10.3282 10.3372 10.3372 10.5877 10.5877 10.6545 10.6545 12.6044 12.6044 12.9105 12.9105 13.0159 13.0159 13.1504 13.1504 13.3245 13.3245 13.4853 13.4853 14.0926 14.0926 14.1535 14.1535 14.4626 14.4626 14.5360 14.5360 14.5913 14.5913 14.7765 14.7765 14.7917 14.7917 15.6386 15.6386 15.7808 15.7808 16.1252 16.1252 16.3286 16.3286 16.5872 16.5872 16.6072 16.6072 16.7119 16.7119 16.8165 16.8165 16.9310 16.9310 17.0454 17.0454 17.0702 17.0702 17.1902 17.1902 17.5587 17.5590 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 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 k = 0.0000 0.1667-0.5000 ( 7652 PWs) bands (ev): -55.4627 -55.4627 -55.4496 -55.4496 -55.3462 -55.3462 -55.3461 -55.3461 -55.2537 -55.2537 -55.2402 -55.2402 -27.7541 -27.7541 -27.6975 -27.6975 -27.4676 -27.4676 -27.4623 -27.4623 -27.3337 -27.3337 -27.3286 -27.3286 -26.7341 -26.7341 -26.7001 -26.7001 -26.5734 -26.5734 -26.5631 -26.5631 -26.4700 -26.4700 -26.4658 -26.4658 -26.4087 -26.4087 -26.3795 -26.3795 -26.3441 -26.3441 -26.3268 -26.3268 -26.0497 -26.0497 -25.9725 -25.9725 -3.0196 -3.0196 -3.0196 -3.0196 9.4647 9.4647 9.5004 9.5004 10.3400 10.3400 10.3467 10.3467 10.6412 10.6412 10.7245 10.7245 12.8593 12.8593 12.9928 12.9928 13.1779 13.1779 13.2259 13.2259 13.5119 13.5119 13.5451 13.5451 13.9953 13.9953 14.2671 14.2671 14.3564 14.3564 14.5371 14.5371 14.6314 14.6314 14.7586 14.7586 15.3398 15.3398 15.3412 15.3412 15.8556 15.8556 15.9698 15.9698 16.3671 16.3671 16.4174 16.4174 16.4493 16.4493 16.5215 16.5215 16.6106 16.6106 16.8400 16.8400 16.8549 16.8549 17.1743 17.1743 17.2232 17.2232 17.3079 17.3079 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 0.9684 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3333 ( 7607 PWs) bands (ev): -55.4633 -55.4633 -55.4165 -55.4165 -55.3874 -55.3874 -55.2961 -55.2961 -55.2854 -55.2854 -55.2372 -55.2372 -27.7545 -27.7545 -27.5787 -27.5787 -27.5530 -27.5530 -27.4207 -27.4207 -27.3816 -27.3816 -27.3029 -27.3029 -26.7354 -26.7354 -26.6494 -26.6494 -26.6333 -26.6333 -26.5560 -26.5560 -26.5038 -26.5038 -26.4490 -26.4490 -26.3816 -26.3816 -26.3621 -26.3621 -26.3213 -26.3213 -26.2505 -26.2505 -26.2273 -26.2273 -25.9726 -25.9726 -3.0362 -3.0362 -2.9872 -2.9872 9.3316 9.3316 9.5147 9.5147 10.4660 10.4660 10.4752 10.4752 10.5889 10.5889 10.7857 10.7857 12.7126 12.7126 12.9798 12.9798 13.1530 13.1530 13.3066 13.3066 13.7415 13.7415 13.7643 13.7643 13.9449 13.9449 14.2876 14.2876 14.3397 14.3397 14.7450 14.7450 14.8117 14.8117 14.9477 14.9477 14.9725 14.9725 15.4227 15.4227 15.7347 15.7347 16.0735 16.0735 16.1752 16.1752 16.3394 16.3394 16.3769 16.3769 16.5192 16.5192 16.6594 16.6594 16.9282 16.9282 17.0279 17.0279 17.0795 17.0795 17.1408 17.1408 17.3083 17.3083 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 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.5000 ( 7642 PWs) bands (ev): -55.4618 -55.4618 -55.4120 -55.4120 -55.3485 -55.3485 -55.3453 -55.3453 -55.2921 -55.2921 -55.2373 -55.2373 -27.7551 -27.7551 -27.5677 -27.5677 -27.4629 -27.4629 -27.4472 -27.4472 -27.3544 -27.3544 -27.3472 -27.3472 -26.7355 -26.7355 -26.6368 -26.6368 -26.5511 -26.5511 -26.5376 -26.5376 -26.4756 -26.4756 -26.4654 -26.4654 -26.4446 -26.4446 -26.3934 -26.3934 -26.3458 -26.3458 -26.3176 -26.3176 -26.2365 -26.2365 -25.9735 -25.9735 -3.0033 -3.0033 -3.0033 -3.0033 9.2742 9.2742 9.4045 9.4045 10.5148 10.5148 10.5337 10.5337 10.6236 10.6236 10.8525 10.8525 12.8637 12.8637 12.9610 12.9610 13.1564 13.1564 13.3929 13.3929 13.6001 13.6001 13.8854 13.8854 13.9624 13.9624 14.5241 14.5241 14.5409 14.5409 14.8274 14.8274 15.0029 15.0029 15.0771 15.0771 15.1580 15.1580 15.5655 15.5655 15.6258 15.6258 15.7952 15.7952 16.0018 16.0018 16.1245 16.1245 16.2610 16.2610 16.3879 16.3879 16.6746 16.6746 16.7199 16.7199 16.8970 16.8970 17.0054 17.0054 17.1291 17.1291 17.1629 17.1629 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 0.7448 0.7448 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 k = 0.0000-0.5000-0.5000 ( 7660 PWs) bands (ev): -55.4619 -55.4619 -55.3796 -55.3796 -55.3509 -55.3509 -55.3509 -55.3509 -55.3222 -55.3222 -55.2376 -55.2376 -27.7556 -27.7556 -27.4885 -27.4885 -27.4415 -27.4415 -27.4347 -27.4347 -27.3963 -27.3963 -27.3597 -27.3597 -26.7354 -26.7354 -26.5463 -26.5463 -26.5262 -26.5262 -26.4878 -26.4878 -26.4877 -26.4877 -26.4780 -26.4780 -26.4700 -26.4700 -26.4403 -26.4403 -26.4034 -26.4034 -26.3206 -26.3206 -26.3133 -26.3133 -25.9739 -25.9739 -2.9951 -2.9951 -2.9951 -2.9951 9.1814 9.1814 9.3621 9.3621 10.6134 10.6134 10.6135 10.6135 10.6451 10.6451 10.9131 10.9131 12.8663 12.8663 12.8773 12.8773 13.1244 13.1244 13.4185 13.4185 13.4860 13.4860 14.1744 14.1744 14.2085 14.2085 14.7433 14.7433 14.7557 14.7557 14.7776 14.7776 15.3235 15.3235 15.3533 15.3533 15.5022 15.5022 15.5118 15.5118 15.5377 15.5377 15.6526 15.6526 15.7150 15.7150 15.7921 15.7921 16.2078 16.2078 16.3234 16.3234 16.3250 16.3250 16.7217 16.7217 16.7493 16.7493 16.8394 16.8394 16.9687 16.9687 16.9812 16.9812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 7679 PWs) bands (ev): -55.4874 -55.4874 -55.4276 -55.4276 -55.4276 -55.4276 -55.2556 -55.2556 -55.2556 -55.2556 -55.2502 -55.2502 -27.7140 -27.7140 -27.7093 -27.7093 -27.6625 -27.6625 -27.4156 -27.4156 -27.4069 -27.4069 -27.2515 -27.2515 -26.7304 -26.7304 -26.7100 -26.7100 -26.6961 -26.6961 -26.6106 -26.6106 -26.4669 -26.4669 -26.4534 -26.4534 -26.3708 -26.3708 -26.3496 -26.3496 -26.3232 -26.3232 -26.0590 -26.0590 -26.0499 -26.0499 -26.0382 -26.0382 -3.1024 -3.1024 -2.9726 -2.9726 9.6456 9.6456 10.0332 10.0332 10.0344 10.0344 10.4916 10.4916 10.5138 10.5138 10.5266 10.5266 12.6559 12.6559 12.6575 12.6575 12.6740 12.6740 12.9495 12.9495 13.3058 13.3058 13.3096 13.3096 13.8387 13.8387 14.2176 14.2176 14.4532 14.4532 14.4616 14.4616 14.7783 14.7783 14.8345 14.8345 14.8451 14.8451 15.8505 15.8505 15.9290 15.9290 15.9300 15.9300 15.9998 15.9998 16.6227 16.6227 16.6415 16.6415 16.9553 16.9553 17.0417 17.0417 17.0494 17.0494 17.2219 17.2219 17.2332 17.2332 17.3448 17.3448 17.6134 17.6134 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 0.9984 0.9984 0.9983 0.9983 0.7724 0.7724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 7652 PWs) bands (ev): -55.4679 -55.4679 -55.4349 -55.4349 -55.3953 -55.3953 -55.2937 -55.2937 -55.2540 -55.2540 -55.2526 -55.2526 -27.7070 -27.7070 -27.6895 -27.6895 -27.5646 -27.5646 -27.4226 -27.4226 -27.3846 -27.3846 -27.2833 -27.2833 -26.7303 -26.7303 -26.6939 -26.6939 -26.6476 -26.6476 -26.5725 -26.5725 -26.5016 -26.5016 -26.4367 -26.4367 -26.3818 -26.3818 -26.3488 -26.3488 -26.3279 -26.3279 -26.2410 -26.2410 -26.0583 -26.0583 -26.0397 -26.0397 -3.0574 -3.0574 -2.9834 -2.9834 9.4611 9.4611 9.7300 9.7300 10.1773 10.1773 10.4485 10.4485 10.6172 10.6172 10.6664 10.6664 12.7255 12.7255 12.9546 12.9546 13.0972 13.0972 13.1835 13.1835 13.4508 13.4508 13.6783 13.6783 14.0854 14.0854 14.2069 14.2069 14.3877 14.3877 14.5391 14.5391 14.6095 14.6095 14.7464 14.7464 14.8975 14.8975 15.6149 15.6149 15.8096 15.8096 16.0818 16.0818 16.1342 16.1342 16.3048 16.3048 16.4555 16.4555 16.8085 16.8085 16.8594 16.8594 16.9799 16.9799 16.9990 16.9990 17.0638 17.0638 17.1493 17.1493 17.4841 17.4842 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 0.0081 0.0081 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 7632 PWs) bands (ev): -55.4488 -55.4488 -55.4488 -55.4488 -55.3453 -55.3453 -55.3453 -55.3453 -55.2525 -55.2525 -55.2525 -55.2525 -27.7023 -27.7023 -27.6938 -27.6938 -27.4616 -27.4616 -27.4611 -27.4611 -27.3403 -27.3403 -27.3335 -27.3335 -26.7303 -26.7303 -26.6887 -26.6887 -26.5664 -26.5664 -26.5518 -26.5518 -26.4716 -26.4716 -26.4665 -26.4665 -26.4145 -26.4145 -26.3882 -26.3882 -26.3405 -26.3405 -26.3278 -26.3278 -26.0597 -26.0597 -26.0387 -26.0387 -3.0118 -3.0118 -3.0118 -3.0118 9.4836 9.4836 9.4855 9.4855 10.3270 10.3270 10.3321 10.3321 10.7104 10.7104 10.7138 10.7138 12.9926 12.9926 12.9977 12.9977 13.2647 13.2647 13.2657 13.2657 13.5792 13.5792 13.5826 13.5826 14.2156 14.2156 14.2160 14.2160 14.4026 14.4026 14.4093 14.4093 14.7833 14.7833 14.7879 14.7879 15.4098 15.4098 15.4119 15.4119 15.7809 15.7809 15.7990 15.7990 16.2372 16.2372 16.2436 16.2436 16.4469 16.4469 16.4561 16.4561 16.6330 16.6330 16.6579 16.6579 17.0731 17.0731 17.0833 17.0833 17.2334 17.2334 17.2439 17.2439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 7646 PWs) bands (ev): -55.4513 -55.4513 -55.4154 -55.4154 -55.3907 -55.3907 -55.2980 -55.2980 -55.2891 -55.2891 -55.2535 -55.2535 -27.6994 -27.6994 -27.5777 -27.5777 -27.5544 -27.5544 -27.4168 -27.4168 -27.3842 -27.3842 -27.3103 -27.3103 -26.7255 -26.7255 -26.6496 -26.6496 -26.6245 -26.6245 -26.5513 -26.5513 -26.4999 -26.4999 -26.4478 -26.4478 -26.3939 -26.3939 -26.3539 -26.3539 -26.3292 -26.3292 -26.2562 -26.2562 -26.2254 -26.2254 -26.0483 -26.0483 -3.0253 -3.0253 -2.9831 -2.9831 9.3971 9.3971 9.6222 9.6222 10.2211 10.2211 10.5260 10.5260 10.5952 10.5952 10.7709 10.7709 12.8770 12.8770 13.0509 13.0509 13.2535 13.2535 13.3505 13.3505 13.7735 13.7735 13.8175 13.8175 14.1045 14.1045 14.3092 14.3092 14.3568 14.3568 14.6798 14.6798 14.7346 14.7346 14.8051 14.8051 15.0191 15.0191 15.5195 15.5195 15.7017 15.7017 16.0010 16.0010 16.0793 16.0793 16.1218 16.1218 16.2510 16.2510 16.4986 16.4986 16.7438 16.7438 16.9636 16.9636 17.0073 17.0073 17.0321 17.0321 17.1515 17.1515 17.2735 17.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7559 0.7559 0.0097 0.0097 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 k = 0.1667 0.3333-0.5000 ( 7660 PWs) bands (ev): -55.4473 -55.4473 -55.4098 -55.4098 -55.3496 -55.3496 -55.3473 -55.3473 -55.2949 -55.2949 -55.2540 -55.2540 -27.6996 -27.6996 -27.5677 -27.5677 -27.4589 -27.4589 -27.4478 -27.4478 -27.3602 -27.3602 -27.3504 -27.3504 -26.7241 -26.7241 -26.6344 -26.6344 -26.5457 -26.5457 -26.5286 -26.5286 -26.4779 -26.4779 -26.4689 -26.4689 -26.4369 -26.4369 -26.3980 -26.3980 -26.3471 -26.3471 -26.3260 -26.3260 -26.2380 -26.2380 -26.0488 -26.0488 -2.9960 -2.9960 -2.9960 -2.9960 9.3927 9.3927 9.4946 9.4946 10.4024 10.4024 10.4071 10.4071 10.6726 10.6726 10.8003 10.8003 13.0164 13.0164 13.0942 13.0942 13.3309 13.3309 13.3636 13.3636 13.5771 13.5771 13.9837 13.9837 14.1122 14.1122 14.4410 14.4410 14.5325 14.5325 14.7514 14.7514 14.8867 14.8867 14.9391 14.9391 15.2850 15.2850 15.5257 15.5257 15.6235 15.6235 15.7354 15.7354 16.0182 16.0182 16.1021 16.1021 16.2373 16.2373 16.2497 16.2497 16.4888 16.4888 16.6314 16.6314 17.0039 17.0039 17.0934 17.0934 17.1523 17.1523 17.1906 17.1906 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 0.4658 0.4658 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 7672 PWs) bands (ev): -55.4462 -55.4462 -55.3730 -55.3730 -55.3515 -55.3515 -55.3515 -55.3515 -55.3300 -55.3300 -55.2551 -55.2551 -27.7001 -27.7001 -27.4830 -27.4830 -27.4422 -27.4422 -27.4366 -27.4366 -27.4021 -27.4021 -27.3620 -27.3620 -26.7219 -26.7219 -26.5436 -26.5436 -26.5190 -26.5190 -26.4989 -26.4989 -26.4867 -26.4867 -26.4745 -26.4745 -26.4641 -26.4641 -26.4329 -26.4329 -26.4020 -26.4020 -26.3283 -26.3283 -26.3226 -26.3226 -26.0495 -26.0495 -2.9881 -2.9881 -2.9881 -2.9881 9.3283 9.3283 9.4852 9.4852 10.4960 10.4960 10.4982 10.4982 10.6326 10.6326 10.8165 10.8165 13.0284 13.0284 13.0391 13.0391 13.3481 13.3481 13.4493 13.4493 13.4654 13.4654 14.1921 14.1921 14.2777 14.2777 14.5429 14.5429 14.7663 14.7663 14.7850 14.7850 15.1742 15.1742 15.2866 15.2866 15.2920 15.2920 15.3646 15.3646 15.5448 15.5448 15.5559 15.5559 15.8882 15.8882 16.0757 16.0757 16.1895 16.1895 16.1981 16.1981 16.2081 16.2081 16.5314 16.5314 16.5637 16.5637 17.0367 17.0367 17.0993 17.0993 17.1061 17.1061 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 0.9999 0.9999 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 7661 PWs) bands (ev): -55.4221 -55.4221 -55.3973 -55.3973 -55.3973 -55.3973 -55.2985 -55.2985 -55.2985 -55.2985 -55.2900 -55.2900 -27.5761 -27.5761 -27.5735 -27.5735 -27.5511 -27.5511 -27.4086 -27.4086 -27.3916 -27.3916 -27.3336 -27.3336 -26.6969 -26.6969 -26.6300 -26.6300 -26.6027 -26.6027 -26.5358 -26.5358 -26.4968 -26.4968 -26.4434 -26.4434 -26.4073 -26.4073 -26.3500 -26.3500 -26.3459 -26.3459 -26.2802 -26.2802 -26.2322 -26.2322 -26.2125 -26.2125 -3.0011 -3.0011 -2.9770 -2.9770 9.5175 9.5175 9.9121 9.9121 9.9128 9.9128 10.5124 10.5124 10.5242 10.5242 10.7563 10.7563 13.1770 13.1770 13.1803 13.1803 13.2988 13.2988 13.7257 13.7257 13.8398 13.8398 13.8480 13.8480 14.2752 14.2752 14.2825 14.2825 14.4457 14.4457 14.7075 14.7075 14.7139 14.7139 14.7634 14.7634 15.1001 15.1001 15.5803 15.5803 15.5973 15.5973 15.7753 15.7753 15.8036 15.8036 16.0678 16.0678 16.0998 16.0998 16.4980 16.4980 16.5155 16.5155 16.9529 16.9529 16.9564 16.9564 16.9812 16.9812 17.0663 17.0663 17.2456 17.2460 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 0.0224 0.0224 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 7642 PWs) bands (ev): -55.4067 -55.4067 -55.4067 -55.4067 -55.3487 -55.3487 -55.3487 -55.3487 -55.2938 -55.2938 -55.2938 -55.2938 -27.5724 -27.5724 -27.5622 -27.5622 -27.4487 -27.4487 -27.4481 -27.4481 -27.3761 -27.3761 -27.3672 -27.3672 -26.6848 -26.6848 -26.6131 -26.6131 -26.5289 -26.5289 -26.5114 -26.5114 -26.4844 -26.4844 -26.4696 -26.4696 -26.4297 -26.4297 -26.4040 -26.4040 -26.3531 -26.3531 -26.3443 -26.3443 -26.2570 -26.2570 -26.2191 -26.2191 -2.9815 -2.9815 -2.9814 -2.9814 9.6628 9.6628 9.6638 9.6638 10.2614 10.2614 10.2631 10.2631 10.6540 10.6540 10.6550 10.6550 13.3203 13.3203 13.3209 13.3209 13.4308 13.4308 13.4377 13.4377 13.8802 13.8802 13.8832 13.8832 14.4571 14.4571 14.4596 14.4596 14.5647 14.5647 14.5658 14.5658 14.8791 14.8791 14.8852 14.8852 15.3611 15.3611 15.3668 15.3668 15.6024 15.6024 15.6046 15.6046 15.8879 15.8879 15.8919 15.8919 16.2323 16.2323 16.2411 16.2411 16.3715 16.3715 16.3970 16.3970 16.9931 16.9931 16.9984 16.9984 17.1232 17.1232 17.1278 17.1278 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 7656 PWs) bands (ev): -55.4063 -55.4063 -55.3605 -55.3605 -55.3507 -55.3507 -55.3507 -55.3507 -55.3409 -55.3409 -55.2945 -55.2945 -27.5673 -27.5673 -27.4664 -27.4664 -27.4431 -27.4431 -27.4401 -27.4401 -27.4189 -27.4189 -27.3800 -27.3800 -26.6643 -26.6643 -26.5373 -26.5373 -26.5064 -26.5064 -26.5008 -26.5008 -26.4966 -26.4966 -26.4659 -26.4659 -26.4530 -26.4530 -26.4217 -26.4217 -26.3921 -26.3921 -26.3491 -26.3491 -26.3456 -26.3456 -26.2362 -26.2362 -2.9741 -2.9741 -2.9741 -2.9741 9.7185 9.7185 9.8006 9.8006 10.2872 10.2872 10.2890 10.2890 10.5242 10.5242 10.5573 10.5573 13.4044 13.4044 13.4131 13.4131 13.4645 13.4645 13.5130 13.5130 13.7486 13.7486 14.0097 14.0097 14.4199 14.4199 14.6027 14.6027 14.8066 14.8066 14.8091 14.8091 14.8241 14.8241 15.0331 15.0331 15.2832 15.2832 15.2844 15.2844 15.4694 15.4694 15.4801 15.4801 15.8928 15.8928 15.9022 15.9022 16.1144 16.1144 16.2359 16.2359 16.2713 16.2713 16.3655 16.3655 16.3848 16.3848 16.9975 16.9975 17.0255 17.0255 17.0921 17.0921 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 0.9999 0.9999 0.9998 0.9998 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7664 PWs) bands (ev): -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -55.3513 -27.4430 -27.4430 -27.4430 -27.4430 -27.4427 -27.4427 -27.4427 -27.4427 -27.4427 -27.4427 -27.4427 -27.4427 -26.5642 -26.5642 -26.5642 -26.5642 -26.5042 -26.5042 -26.5042 -26.5042 -26.4563 -26.4563 -26.4563 -26.4563 -26.4563 -26.4563 -26.4563 -26.4563 -26.3691 -26.3691 -26.3691 -26.3691 -26.3691 -26.3691 -26.3691 -26.3691 -2.9671 -2.9671 -2.9671 -2.9671 10.1887 10.1887 10.1887 10.1887 10.1955 10.1955 10.1955 10.1955 10.1955 10.1955 10.1955 10.1955 13.6366 13.6366 13.6366 13.6366 13.6452 13.6452 13.6452 13.6452 13.6452 13.6452 13.6452 13.6452 14.8263 14.8263 14.8263 14.8263 14.8305 14.8305 14.8305 14.8305 14.8305 14.8305 14.8305 14.8305 15.2836 15.2836 15.2836 15.2836 15.2836 15.2836 15.2836 15.2836 15.8654 15.8654 15.8654 15.8654 16.2815 16.2815 16.2815 16.2815 16.2815 16.2815 16.2815 16.2815 16.3010 16.3010 16.3010 16.3010 17.0530 17.0530 17.0530 17.0530 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 0.0000 0.0000 0.0000 0.0000 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 16.0164 ev ! total energy = -1091.97310442 Ry Harris-Foulkes estimate = -1091.97310443 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -400.13871445 Ry hartree contribution = 247.24903592 Ry xc contribution = -133.05968175 Ry ewald contribution = -806.02326673 Ry smearing contrib. (-TS) = -0.00047741 Ry convergence has been achieved in 15 iterations Writing output data file Cr3O.save init_run : 2.57s CPU 2.65s WALL ( 1 calls) electrons : 136.91s CPU 139.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.39s CPU 2.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 123.00s CPU 125.22s WALL ( 15 calls) sum_band : 12.89s CPU 13.05s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.05s WALL ( 16 calls) newd : 0.90s CPU 0.90s WALL ( 16 calls) mix_rho : 0.06s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.32s WALL ( 620 calls) cegterg : 118.35s CPU 119.69s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.12s WALL ( 300 calls) addusdens : 0.06s CPU 0.06s WALL ( 15 calls) Called by *egterg: h_psi : 66.24s CPU 67.12s WALL ( 1593 calls) s_psi : 2.81s CPU 2.82s WALL ( 1593 calls) g_psi : 0.15s CPU 0.16s WALL ( 1273 calls) cdiaghg : 35.88s CPU 36.29s WALL ( 1573 calls) cegterg:over : 5.30s CPU 5.27s WALL ( 1273 calls) cegterg:upda : 5.22s CPU 5.22s WALL ( 1273 calls) cegterg:last : 1.61s CPU 1.57s WALL ( 300 calls) cdiaghg:chol : 2.13s CPU 2.21s WALL ( 1573 calls) cdiaghg:inve : 1.78s CPU 1.67s WALL ( 1573 calls) cdiaghg:para : 3.05s CPU 3.04s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 54.98s CPU 55.56s WALL ( 1593 calls) h_psi:vnl : 11.08s CPU 11.33s WALL ( 1593 calls) add_vuspsi : 5.85s CPU 5.94s WALL ( 1593 calls) General routines calbec : 7.18s CPU 7.36s WALL ( 1893 calls) fft : 0.13s CPU 0.12s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 61.99s CPU 62.60s WALL ( 448252 calls) interpolate : 0.07s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 22.67s CPU 22.76s WALL ( 448856 calls) PWSCF : 2m22.90s CPU 2m28.00s WALL This run was terminated on: 17:25:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=