Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:24: 8 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 1708 1708 261 Max 53 53 16 1713 1713 265 Sum 1885 1885 545 61565 61565 9459 bravais-lattice index = 14 lattice parameter (alat) = 8.6077 a.u. unit-cell volume = 637.7664 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 8.607702 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Si 4.00 28.08550 Si( 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: 61565 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 456, 110) NL pseudopotentials 0.95 Mb ( 228, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1710) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 456, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.91 Mb ( 272, 2, 110) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 91.99040, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 13.6 secs total energy = -1047.35868571 Ry Harris-Foulkes estimate = -1052.53321337 Ry estimated scf accuracy < 6.51077082 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 4.4 total cpu time spent up to now is 26.2 secs total energy = -1047.02827090 Ry Harris-Foulkes estimate = -1054.84617541 Ry estimated scf accuracy < 19.53614840 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.5 secs total energy = -1050.75451439 Ry Harris-Foulkes estimate = -1050.80621658 Ry estimated scf accuracy < 0.13649090 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.3 total cpu time spent up to now is 43.6 secs total energy = -1050.78757061 Ry Harris-Foulkes estimate = -1050.78837898 Ry estimated scf accuracy < 0.00191713 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 6.5 total cpu time spent up to now is 58.4 secs total energy = -1050.78927005 Ry Harris-Foulkes estimate = -1050.78964894 Ry estimated scf accuracy < 0.00081040 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-07, avg # of iterations = 3.2 total cpu time spent up to now is 66.4 secs total energy = -1050.78946809 Ry Harris-Foulkes estimate = -1050.78948015 Ry estimated scf accuracy < 0.00004915 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 3.5 total cpu time spent up to now is 74.2 secs total energy = -1050.78946925 Ry Harris-Foulkes estimate = -1050.78947404 Ry estimated scf accuracy < 0.00001364 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.9 total cpu time spent up to now is 82.5 secs total energy = -1050.78947204 Ry Harris-Foulkes estimate = -1050.78947207 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 6.0 total cpu time spent up to now is 96.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -53.5909 -53.5909 -53.5058 -53.5058 -53.5058 -53.5058 -53.3188 -53.3188 -53.3188 -53.3188 -53.3188 -53.3188 -25.8535 -25.8535 -25.8535 -25.8535 -25.7903 -25.7903 -25.4951 -25.4951 -25.4951 -25.4951 -25.2953 -25.2953 -24.8082 -24.8082 -24.7997 -24.7997 -24.7997 -24.7997 -24.7227 -24.7227 -24.5145 -24.5145 -24.5145 -24.5145 -24.4340 -24.4340 -24.4340 -24.4340 -24.3762 -24.3762 -24.0795 -24.0795 -24.0756 -24.0756 -24.0756 -24.0756 6.8635 6.8635 9.4547 9.4547 13.2834 13.2834 13.2834 13.2834 13.2911 13.2911 13.7829 13.7829 13.7843 13.7843 13.7843 13.7843 14.1449 14.1449 14.1449 14.1449 14.8976 14.8976 14.8976 14.8976 14.9012 14.9012 14.9074 14.9074 15.7683 15.7683 16.1434 16.1434 16.1481 16.1481 16.1481 16.1481 16.6745 16.6745 16.6745 16.6745 18.5769 18.5769 18.6035 18.6035 18.6035 18.6035 19.2518 19.2518 19.2518 19.2518 19.4315 19.4315 19.4315 19.4315 19.4593 19.4593 19.4847 19.4847 19.5173 19.5173 19.5173 19.5173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7729 PWs) bands (ev): -53.5753 -53.5753 -53.5100 -53.5100 -53.4962 -53.4962 -53.3275 -53.3275 -53.3137 -53.3137 -53.3137 -53.3137 -25.8510 -25.8510 -25.8295 -25.8295 -25.7621 -25.7621 -25.4968 -25.4968 -25.4860 -25.4860 -25.3058 -25.3058 -24.8035 -24.8035 -24.7979 -24.7979 -24.7896 -24.7896 -24.7058 -24.7058 -24.5345 -24.5345 -24.5061 -24.5061 -24.4308 -24.4308 -24.4289 -24.4289 -24.3813 -24.3813 -24.1508 -24.1508 -24.0782 -24.0782 -24.0752 -24.0752 7.0563 7.0563 9.3485 9.3485 13.1148 13.1148 13.3112 13.3112 13.3160 13.3160 13.3316 13.3316 13.8549 13.8549 13.8556 13.8556 14.1320 14.1320 14.5590 14.5590 14.9352 14.9352 14.9361 14.9361 14.9839 14.9839 15.0458 15.0458 15.8170 15.8170 16.1497 16.1497 16.2060 16.2060 16.2079 16.2079 16.7209 16.7209 16.7746 16.7746 18.3551 18.3551 18.5272 18.5272 18.5396 18.5396 19.0624 19.0624 19.1359 19.1359 19.3315 19.3315 19.3582 19.3582 19.4621 19.4621 19.4675 19.4675 19.5634 19.5634 19.5938 19.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7712 PWs) bands (ev): -53.5577 -53.5577 -53.5200 -53.5200 -53.4666 -53.4666 -53.3657 -53.3657 -53.3122 -53.3122 -53.3122 -53.3122 -25.8452 -25.8452 -25.8273 -25.8273 -25.6472 -25.6472 -25.5076 -25.5076 -25.4571 -25.4571 -25.3416 -25.3416 -24.7995 -24.7995 -24.7964 -24.7964 -24.7389 -24.7389 -24.6573 -24.6573 -24.5827 -24.5827 -24.4844 -24.4844 -24.4417 -24.4417 -24.4178 -24.4178 -24.3932 -24.3932 -24.3352 -24.3352 -24.0787 -24.0787 -24.0766 -24.0766 7.5894 7.5894 8.9786 8.9786 12.5794 12.5794 12.7406 12.7406 13.3265 13.3265 13.3293 13.3293 14.0501 14.0501 14.0507 14.0507 14.6962 14.6962 15.0777 15.0777 15.0911 15.0911 15.0930 15.0930 15.1433 15.1433 15.4801 15.4801 15.9224 15.9224 16.1235 16.1235 16.1299 16.1299 16.1315 16.1315 16.6948 16.6948 16.7411 16.7411 17.7105 17.7105 18.4601 18.4601 18.4625 18.4625 18.8176 18.8176 18.8537 18.8537 18.9330 18.9330 19.1278 19.1278 19.1419 19.1419 19.4337 19.4337 19.4569 19.4569 19.4675 19.4675 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7672 PWs) bands (ev): -53.5337 -53.5337 -53.5337 -53.5337 -53.4165 -53.4165 -53.4165 -53.4165 -53.3117 -53.3117 -53.3117 -53.3117 -25.8364 -25.8364 -25.8364 -25.8364 -25.5461 -25.5461 -25.5461 -25.5461 -25.4012 -25.4012 -25.4012 -25.4012 -24.7968 -24.7968 -24.7968 -24.7968 -24.6503 -24.6503 -24.6503 -24.6503 -24.5503 -24.5503 -24.5503 -24.5503 -24.4522 -24.4522 -24.4522 -24.4522 -24.4049 -24.4049 -24.4049 -24.4049 -24.0775 -24.0775 -24.0775 -24.0775 8.3199 8.3199 8.3199 8.3199 12.4136 12.4136 12.4136 12.4136 13.3217 13.3217 13.3217 13.3217 14.1730 14.1730 14.1730 14.1730 15.1046 15.1046 15.1046 15.1046 15.2911 15.2911 15.2911 15.2911 15.8233 15.8233 15.8233 15.8233 15.9181 15.9181 15.9181 15.9181 16.0448 16.0448 16.0448 16.0448 16.3436 16.3436 16.3436 16.3436 17.9136 17.9136 17.9136 17.9136 18.4976 18.4976 18.4976 18.4976 18.8086 18.8086 18.8086 18.8086 19.0388 19.0388 19.0388 19.0388 19.5719 19.5719 19.5719 19.5719 19.6674 19.6674 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 0.0034 0.0034 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7723 PWs) bands (ev): -53.5676 -53.5676 -53.5052 -53.5052 -53.4952 -53.4952 -53.3293 -53.3293 -53.3263 -53.3263 -53.3124 -53.3124 -25.8409 -25.8409 -25.7962 -25.7962 -25.7523 -25.7523 -25.4938 -25.4938 -25.4822 -25.4822 -25.3168 -25.3168 -24.8047 -24.8047 -24.7907 -24.7907 -24.7796 -24.7796 -24.6920 -24.6920 -24.5380 -24.5380 -24.5135 -24.5135 -24.4315 -24.4315 -24.4248 -24.4248 -24.3853 -24.3853 -24.1538 -24.1538 -24.1484 -24.1484 -24.0771 -24.0771 7.2425 7.2425 9.2872 9.2872 12.7847 12.7847 13.1837 13.1837 13.3704 13.3704 13.4201 13.4201 13.8902 13.8902 13.9041 13.9041 14.1799 14.1799 14.6210 14.6210 14.9547 14.9547 15.0687 15.0687 15.0848 15.0848 15.1556 15.1556 15.8344 15.8344 16.1890 16.1890 16.2368 16.2368 16.2614 16.2614 16.7663 16.7663 16.7935 16.7935 18.1283 18.1283 18.4079 18.4079 18.5248 18.5248 18.8774 18.8774 19.0658 19.0658 19.2141 19.2141 19.2827 19.2827 19.3527 19.3527 19.3897 19.3897 19.4771 19.4771 19.4950 19.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7720 PWs) bands (ev): -53.5485 -53.5485 -53.5124 -53.5124 -53.4663 -53.4663 -53.3680 -53.3680 -53.3283 -53.3283 -53.3143 -53.3143 -25.8384 -25.8384 -25.7800 -25.7800 -25.6472 -25.6472 -25.5023 -25.5023 -25.4581 -25.4581 -25.3508 -25.3508 -24.8069 -24.8069 -24.7778 -24.7778 -24.7318 -24.7318 -24.6502 -24.6502 -24.5770 -24.5770 -24.4983 -24.4983 -24.4421 -24.4421 -24.4221 -24.4221 -24.3915 -24.3915 -24.3346 -24.3346 -24.1518 -24.1518 -24.0773 -24.0773 7.7564 7.7564 9.0182 9.0182 12.3502 12.3502 12.6253 12.6253 13.3690 13.3690 13.4444 13.4444 14.0660 14.0660 14.1475 14.1475 14.6232 14.6232 14.9529 14.9529 15.0718 15.0718 15.2137 15.2137 15.2954 15.2954 15.5953 15.5953 15.7742 15.7742 16.1993 16.1993 16.2444 16.2444 16.3151 16.3151 16.6838 16.6838 16.7622 16.7622 17.6497 17.6497 18.2142 18.2142 18.3654 18.3654 18.5817 18.5817 18.6991 18.6991 18.8800 18.8800 18.9921 18.9921 19.0898 19.0898 19.2622 19.2622 19.3740 19.3740 19.4705 19.4705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7706 PWs) bands (ev): -53.5337 -53.5337 -53.5214 -53.5214 -53.4187 -53.4187 -53.4178 -53.4178 -53.3284 -53.3284 -53.3146 -53.3146 -25.8375 -25.8375 -25.7809 -25.7809 -25.5450 -25.5450 -25.5400 -25.5400 -25.4103 -25.4103 -25.4051 -25.4051 -24.8075 -24.8075 -24.7740 -24.7740 -24.6452 -24.6452 -24.6365 -24.6365 -24.5537 -24.5537 -24.5488 -24.5488 -24.4778 -24.4778 -24.4482 -24.4482 -24.4117 -24.4117 -24.3934 -24.3934 -24.1522 -24.1522 -24.0772 -24.0772 8.4414 8.4414 8.4453 8.4453 12.2582 12.2582 12.2613 12.2613 13.3318 13.3318 13.4613 13.4613 14.1862 14.1862 14.3014 14.3014 14.8878 14.8878 15.2632 15.2632 15.2692 15.2692 15.2702 15.2702 15.5117 15.5117 15.5728 15.5728 16.0110 16.0110 16.2166 16.2166 16.2949 16.2949 16.3319 16.3319 16.3778 16.3778 16.4343 16.4343 17.7675 17.7675 17.8982 17.8982 18.1742 18.1742 18.3551 18.3551 18.4315 18.4315 18.6498 18.6498 18.9514 18.9514 19.0072 19.0072 19.2817 19.2817 19.4080 19.4080 19.4828 19.4828 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 0.9936 0.9936 0.0104 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7691 PWs) bands (ev): -53.5362 -53.5362 -53.4896 -53.4896 -53.4598 -53.4598 -53.3728 -53.3728 -53.3594 -53.3594 -53.3128 -53.3128 -25.8382 -25.8382 -25.6609 -25.6609 -25.6362 -25.6362 -25.4965 -25.4965 -25.4570 -25.4570 -25.3799 -25.3799 -24.8095 -24.8095 -24.7268 -24.7268 -24.7119 -24.7119 -24.6271 -24.6271 -24.5739 -24.5739 -24.5180 -24.5180 -24.4497 -24.4497 -24.4341 -24.4341 -24.3887 -24.3887 -24.3456 -24.3456 -24.3195 -24.3195 -24.0778 -24.0778 8.2035 8.2035 9.0236 9.0236 11.9166 11.9166 12.2049 12.2049 13.5895 13.5895 13.7118 13.7118 14.1300 14.1300 14.3596 14.3596 14.5125 14.5125 15.0385 15.0385 15.0611 15.0611 15.2517 15.2517 15.4737 15.4737 15.6603 15.6603 15.9250 15.9250 16.4698 16.4698 16.4883 16.4883 16.5390 16.5390 16.5944 16.5944 16.7919 16.7919 17.4076 17.4076 17.8286 17.8286 18.1240 18.1240 18.1483 18.1483 18.4544 18.4544 18.4772 18.4772 18.7772 18.7772 18.8521 18.8521 19.0117 19.0117 19.1697 19.1697 19.4916 19.4916 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 0.6365 0.6365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7704 PWs) bands (ev): -53.5324 -53.5324 -53.4838 -53.4838 -53.4216 -53.4216 -53.4180 -53.4180 -53.3667 -53.3667 -53.3129 -53.3129 -25.8385 -25.8385 -25.6502 -25.6502 -25.5411 -25.5411 -25.5261 -25.5261 -25.4322 -25.4322 -25.4227 -25.4227 -24.8099 -24.8099 -24.7149 -24.7149 -24.6236 -24.6236 -24.6115 -24.6115 -24.5597 -24.5597 -24.5461 -24.5461 -24.5146 -24.5146 -24.4610 -24.4610 -24.4184 -24.4184 -24.3844 -24.3844 -24.3286 -24.3286 -24.0782 -24.0782 8.7319 8.7319 8.7380 8.7380 11.7526 11.7526 11.9127 11.9127 13.6991 13.6991 13.8465 13.8465 14.2190 14.2190 14.4608 14.4608 14.6320 14.6320 14.9626 14.9626 15.0830 15.0830 15.2418 15.2418 15.2608 15.2608 15.7965 15.7965 16.4240 16.4240 16.4546 16.4546 16.6165 16.6165 16.6504 16.6504 16.6905 16.6905 16.7348 16.7348 17.4263 17.4263 17.6528 17.6528 17.8476 17.8476 17.8812 17.8812 18.0941 18.0941 18.1358 18.1358 18.6517 18.6517 18.8226 18.8226 18.8596 18.8596 19.2273 19.2273 19.4145 19.4145 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 0.3017 0.3017 0.0352 0.0352 0.0000 0.0000 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 ( 7692 PWs) bands (ev): -53.5295 -53.5295 -53.4495 -53.4495 -53.4225 -53.4225 -53.4225 -53.4225 -53.3954 -53.3954 -53.3132 -53.3132 -25.8390 -25.8390 -25.5665 -25.5665 -25.5211 -25.5211 -25.5140 -25.5140 -25.4773 -25.4773 -25.4335 -25.4335 -24.8100 -24.8100 -24.6239 -24.6239 -24.5944 -24.5944 -24.5731 -24.5731 -24.5718 -24.5718 -24.5604 -24.5604 -24.5458 -24.5458 -24.5199 -24.5199 -24.4704 -24.4704 -24.3890 -24.3890 -24.3803 -24.3803 -24.0783 -24.0783 8.9143 8.9143 8.9149 8.9149 11.4461 11.4461 11.7051 11.7051 14.2352 14.2352 14.2371 14.2371 14.2775 14.2775 14.3786 14.3786 14.3890 14.3890 14.6707 14.6707 14.6846 14.6846 15.2381 15.2381 15.2604 15.2604 16.0001 16.0001 16.6401 16.6401 16.6481 16.6481 16.9875 16.9875 17.0495 17.0495 17.0830 17.0830 17.0914 17.0914 17.1194 17.1194 17.1483 17.1483 17.3985 17.3985 17.6743 17.6743 17.8057 17.8057 17.9221 17.9221 18.5005 18.5005 18.5572 18.5572 18.5581 18.5581 19.2015 19.2015 19.3802 19.3802 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 0.9037 0.9037 0.0018 0.0018 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 ( 7727 PWs) bands (ev): -53.5576 -53.5576 -53.4980 -53.4980 -53.4980 -53.4980 -53.3296 -53.3296 -53.3296 -53.3296 -53.3254 -53.3254 -25.7969 -25.7969 -25.7924 -25.7924 -25.7470 -25.7470 -25.4894 -25.4894 -25.4806 -25.4806 -25.3272 -25.3272 -24.8039 -24.8039 -24.7859 -24.7859 -24.7690 -24.7690 -24.6800 -24.6800 -24.5363 -24.5363 -24.5226 -24.5226 -24.4387 -24.4387 -24.4170 -24.4170 -24.3897 -24.3897 -24.1619 -24.1619 -24.1514 -24.1514 -24.1408 -24.1408 7.4231 7.4231 9.2540 9.2540 12.8722 12.8722 12.8828 12.8828 13.0637 13.0637 13.7210 13.7210 13.7248 13.7248 14.0315 14.0315 14.4706 14.4706 14.4729 14.4729 14.9387 14.9387 15.2166 15.2166 15.2196 15.2196 15.2478 15.2478 15.8730 15.8730 16.2333 16.2333 16.2338 16.2338 16.3133 16.3133 16.7638 16.7638 16.7682 16.7682 18.0349 18.0349 18.0448 18.0448 18.6751 18.6751 18.8108 18.8108 18.8277 18.8277 19.1779 19.1779 19.2357 19.2357 19.2578 19.2578 19.3575 19.3575 19.3658 19.3658 19.3768 19.3768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7688 PWs) bands (ev): -53.5375 -53.5375 -53.5046 -53.5046 -53.4657 -53.4657 -53.3668 -53.3668 -53.3279 -53.3279 -53.3265 -53.3265 -25.7900 -25.7900 -25.7730 -25.7730 -25.6469 -25.6469 -25.4973 -25.4973 -25.4591 -25.4591 -25.3595 -25.3595 -24.8046 -24.8046 -24.7685 -24.7685 -24.7242 -24.7242 -24.6433 -24.6433 -24.5711 -24.5711 -24.5055 -24.5055 -24.4506 -24.4506 -24.4166 -24.4166 -24.3945 -24.3945 -24.3350 -24.3350 -24.1608 -24.1608 -24.1416 -24.1416 7.9173 7.9173 9.0597 9.0597 12.3542 12.3542 12.5730 12.5730 13.0962 13.0962 13.5925 13.5925 13.9735 13.9735 14.3078 14.3078 14.7431 14.7431 14.8124 14.8124 15.0551 15.0551 15.3715 15.3715 15.3748 15.3748 15.6804 15.6804 15.8984 15.8984 16.0318 16.0318 16.3811 16.3811 16.4025 16.4025 16.6790 16.6790 16.7019 16.7019 17.5779 17.5779 17.8578 17.8578 18.3074 18.3074 18.5232 18.5232 18.6843 18.6843 18.8601 18.8601 18.9834 18.9834 19.0537 19.0537 19.1607 19.1607 19.3207 19.3207 19.3287 19.3287 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 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7678 PWs) bands (ev): -53.5187 -53.5187 -53.5187 -53.5187 -53.4177 -53.4177 -53.4177 -53.4177 -53.3270 -53.3270 -53.3270 -53.3270 -25.7856 -25.7856 -25.7774 -25.7774 -25.5396 -25.5396 -25.5389 -25.5389 -25.4168 -25.4168 -25.4095 -25.4095 -24.8050 -24.8050 -24.7629 -24.7629 -24.6381 -24.6381 -24.6254 -24.6254 -24.5551 -24.5551 -24.5490 -24.5490 -24.4834 -24.4834 -24.4569 -24.4569 -24.4082 -24.4082 -24.3947 -24.3947 -24.1623 -24.1623 -24.1407 -24.1407 8.5609 8.5609 8.5610 8.5610 12.2256 12.2256 12.2289 12.2289 13.3442 13.3442 13.3472 13.3472 14.2988 14.2988 14.2999 14.2999 14.9758 14.9758 14.9764 14.9764 15.4132 15.4132 15.4145 15.4145 15.4871 15.4871 15.4917 15.4917 16.1053 16.1053 16.1063 16.1063 16.3908 16.3908 16.3909 16.3909 16.5495 16.5495 16.5610 16.5610 17.6874 17.6874 17.6915 17.6915 17.9395 17.9395 17.9407 17.9407 18.7148 18.7148 18.7202 18.7202 18.9059 18.9059 18.9195 18.9195 19.2113 19.2113 19.2121 19.2121 19.4699 19.4714 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 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 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 ( 7690 PWs) bands (ev): -53.5221 -53.5221 -53.4863 -53.4863 -53.4610 -53.4610 -53.3722 -53.3722 -53.3616 -53.3616 -53.3278 -53.3278 -25.7829 -25.7829 -25.6597 -25.6597 -25.6373 -25.6373 -25.4923 -25.4923 -25.4593 -25.4593 -25.3872 -25.3872 -24.8011 -24.8011 -24.7277 -24.7277 -24.7019 -24.7019 -24.6216 -24.6216 -24.5694 -24.5694 -24.5167 -24.5167 -24.4627 -24.4627 -24.4234 -24.4234 -24.3965 -24.3965 -24.3513 -24.3513 -24.3181 -24.3181 -24.1506 -24.1506 8.3431 8.3431 9.0798 9.0798 12.0887 12.0887 12.2719 12.2719 13.1592 13.1592 13.8171 13.8171 13.8854 13.8854 14.5506 14.5506 14.6764 14.6764 14.9688 14.9688 15.0149 15.0149 15.4347 15.4347 15.6421 15.6421 15.7170 15.7170 15.9693 15.9693 16.3108 16.3108 16.4631 16.4631 16.5337 16.5337 16.5956 16.5956 16.7030 16.7030 17.3237 17.3237 17.5126 17.5126 18.0025 18.0025 18.1443 18.1443 18.6053 18.6053 18.6318 18.6318 18.7193 18.7193 18.9359 18.9359 19.0118 19.0118 19.0264 19.0264 19.3495 19.3495 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 k = 0.1667 0.3333-0.5000 ( 7708 PWs) bands (ev): -53.5181 -53.5181 -53.4813 -53.4813 -53.4220 -53.4220 -53.4197 -53.4197 -53.3681 -53.3681 -53.3280 -53.3280 -25.7830 -25.7830 -25.6501 -25.6501 -25.5373 -25.5373 -25.5266 -25.5266 -25.4378 -25.4378 -25.4261 -25.4261 -24.8000 -24.8000 -24.7125 -24.7125 -24.6178 -24.6178 -24.6023 -24.6023 -24.5610 -24.5610 -24.5501 -24.5501 -24.5067 -24.5067 -24.4667 -24.4667 -24.4179 -24.4179 -24.3929 -24.3929 -24.3309 -24.3309 -24.1513 -24.1513 8.8320 8.8320 8.8354 8.8354 11.9011 11.9011 12.0447 12.0447 13.4978 13.4978 13.5312 13.5312 14.2756 14.2756 14.3976 14.3976 14.7754 14.7754 15.0645 15.0645 15.1704 15.1704 15.2073 15.2073 15.4488 15.4488 15.8302 15.8302 16.3173 16.3173 16.3598 16.3598 16.5842 16.5842 16.6038 16.6038 16.7406 16.7406 16.8114 16.8114 17.2320 17.2320 17.4202 17.4202 17.5104 17.5104 17.7825 17.7825 18.3529 18.3529 18.4692 18.4692 18.6909 18.6909 18.7856 18.7856 18.8958 18.8958 19.0903 19.0903 19.3182 19.3184 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 0.9810 0.9810 0.0000 0.0000 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 ( 7720 PWs) bands (ev): -53.5166 -53.5166 -53.4452 -53.4452 -53.4239 -53.4239 -53.4239 -53.4239 -53.4025 -53.4025 -53.3296 -53.3296 -25.7837 -25.7837 -25.5611 -25.5611 -25.5219 -25.5219 -25.5160 -25.5160 -25.4834 -25.4834 -25.4367 -25.4367 -24.7979 -24.7979 -24.6221 -24.6221 -24.5878 -24.5878 -24.5839 -24.5839 -24.5656 -24.5656 -24.5577 -24.5577 -24.5465 -24.5465 -24.5083 -24.5083 -24.4702 -24.4702 -24.3971 -24.3971 -24.3898 -24.3898 -24.1516 -24.1516 8.9983 8.9983 8.9986 8.9986 11.6474 11.6474 11.8910 11.8910 13.7705 13.7705 13.7759 13.7759 14.2477 14.2477 14.2620 14.2620 14.8079 14.8079 14.8147 14.8147 14.9949 14.9949 15.1870 15.1870 15.4573 15.4573 15.9804 15.9804 16.6528 16.6528 16.6576 16.6576 16.7045 16.7045 16.8842 16.8842 16.8903 16.8903 16.9918 16.9918 17.0456 17.0456 17.1559 17.1559 17.1644 17.1644 17.6006 17.6006 18.0015 18.0015 18.2367 18.2367 18.5503 18.5503 18.5530 18.5530 18.6866 18.6866 19.1462 19.1462 19.2735 19.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 7724 PWs) bands (ev): -53.4969 -53.4969 -53.4703 -53.4703 -53.4703 -53.4703 -53.3712 -53.3712 -53.3712 -53.3712 -53.3628 -53.3628 -25.6584 -25.6584 -25.6556 -25.6556 -25.6341 -25.6341 -25.4850 -25.4850 -25.4677 -25.4677 -25.4114 -25.4114 -24.7766 -24.7766 -24.7096 -24.7096 -24.6797 -24.6797 -24.6059 -24.6059 -24.5664 -24.5664 -24.5131 -24.5131 -24.4763 -24.4763 -24.4179 -24.4179 -24.4138 -24.4138 -24.3775 -24.3775 -24.3258 -24.3258 -24.3071 -24.3071 8.6977 8.6977 9.1639 9.1639 12.2809 12.2809 12.5611 12.5611 12.5732 12.5732 13.7318 13.7318 13.7334 13.7334 14.5366 14.5366 14.9650 14.9650 14.9892 14.9892 14.9926 14.9926 15.7434 15.7434 15.8827 15.8827 15.8925 15.8925 16.0410 16.0410 16.0492 16.0492 16.4047 16.4047 16.6030 16.6030 16.6041 16.6041 16.6242 16.6242 17.1366 17.1366 17.1562 17.1562 17.7556 17.7556 17.7703 17.7703 18.6903 18.6903 18.7107 18.7107 18.7165 18.7165 18.8052 18.8052 18.9061 18.9061 19.0703 19.0703 19.0791 19.0791 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 0.9973 0.9973 0.9921 0.9921 0.0000 0.0000 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 ( 7732 PWs) bands (ev): -53.4803 -53.4803 -53.4803 -53.4803 -53.4230 -53.4230 -53.4230 -53.4230 -53.3695 -53.3695 -53.3695 -53.3695 -25.6552 -25.6552 -25.6452 -25.6452 -25.5281 -25.5281 -25.5273 -25.5273 -25.4537 -25.4537 -25.4444 -25.4444 -24.7659 -24.7659 -24.6925 -24.6925 -24.6013 -24.6013 -24.5841 -24.5841 -24.5671 -24.5671 -24.5527 -24.5527 -24.4991 -24.4991 -24.4748 -24.4748 -24.4228 -24.4228 -24.4125 -24.4125 -24.3512 -24.3512 -24.3137 -24.3137 9.0558 9.0558 9.0561 9.0561 12.2437 12.2437 12.2449 12.2449 13.1958 13.1958 13.1959 13.1959 14.1123 14.1123 14.1141 14.1141 15.0789 15.0789 15.0806 15.0806 15.3300 15.3300 15.3384 15.3384 15.8605 15.8605 15.8606 15.8606 16.2137 16.2137 16.2175 16.2175 16.6671 16.6671 16.6743 16.6743 16.7602 16.7602 16.7804 16.7804 16.9833 16.9833 16.9849 16.9849 17.3729 17.3729 17.3760 17.3760 18.5616 18.5616 18.5719 18.5719 18.7890 18.7890 18.7892 18.7892 18.8839 18.8839 18.8937 18.8937 19.1713 19.1713 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 k = 0.3333-0.5000-0.5000 ( 7708 PWs) bands (ev): -53.4771 -53.4771 -53.4355 -53.4355 -53.4233 -53.4233 -53.4233 -53.4233 -53.4110 -53.4110 -53.3690 -53.3690 -25.6502 -25.6502 -25.5448 -25.5448 -25.5229 -25.5229 -25.5197 -25.5197 -25.4999 -25.4999 -25.4564 -25.4564 -24.7462 -24.7462 -24.6212 -24.6212 -24.5829 -24.5829 -24.5756 -24.5756 -24.5738 -24.5738 -24.5471 -24.5471 -24.5380 -24.5380 -24.4920 -24.4920 -24.4622 -24.4622 -24.4187 -24.4187 -24.4145 -24.4145 -24.3307 -24.3307 9.1840 9.1840 9.1841 9.1841 12.2219 12.2219 12.3901 12.3901 13.2738 13.2738 13.2776 13.2776 13.7178 13.7178 13.8723 13.8723 15.2631 15.2631 15.2692 15.2692 15.3024 15.3024 15.3074 15.3074 15.8838 15.8838 15.9209 15.9209 16.2190 16.2190 16.6595 16.6595 16.6597 16.6597 16.7600 16.7600 16.7628 16.7628 16.7701 16.7701 16.9218 16.9218 16.9230 16.9230 17.0240 17.0240 17.0823 17.0823 18.3641 18.3641 18.6383 18.6383 18.6447 18.6447 18.6845 18.6845 18.9406 18.9406 19.0286 19.0286 19.1388 19.1388 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 k =-0.5000-0.5000-0.5000 ( 7664 PWs) bands (ev): -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -53.4213 -25.5225 -25.5225 -25.5225 -25.5225 -25.5219 -25.5219 -25.5219 -25.5219 -25.5219 -25.5219 -25.5219 -25.5219 -24.6538 -24.6538 -24.6538 -24.6538 -24.5733 -24.5733 -24.5733 -24.5733 -24.5381 -24.5381 -24.5381 -24.5381 -24.5381 -24.5381 -24.5381 -24.5381 -24.4398 -24.4398 -24.4398 -24.4398 -24.4398 -24.4398 -24.4398 -24.4398 9.2885 9.2885 9.2885 9.2885 13.0503 13.0503 13.0503 13.0503 13.0503 13.0503 13.0503 13.0503 13.0614 13.0614 13.0614 13.0614 15.5979 15.5979 15.5979 15.5979 15.6011 15.6011 15.6011 15.6011 15.6011 15.6011 15.6011 15.6011 16.6516 16.6516 16.6516 16.6516 16.6516 16.6516 16.6516 16.6516 16.7602 16.7602 16.7602 16.7602 16.7722 16.7722 16.7722 16.7722 16.7722 16.7722 16.7722 16.7722 18.6921 18.6921 18.6921 18.6921 18.6921 18.6921 18.6921 18.6921 18.7057 18.7057 18.7057 18.7057 19.4528 19.4529 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 the Fermi energy is 17.8362 ev ! total energy = -1050.78947220 Ry Harris-Foulkes estimate = -1050.78947220 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -415.75452039 Ry hartree contribution = 256.10158340 Ry xc contribution = -131.59986656 Ry ewald contribution = -759.53636191 Ry smearing contrib. (-TS) = -0.00030674 Ry convergence has been achieved in 9 iterations Writing output data file Cr3Si.save init_run : 2.75s CPU 2.93s WALL ( 1 calls) electrons : 90.90s CPU 92.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.51s CPU 2.61s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.88s CPU 83.31s WALL ( 9 calls) sum_band : 8.14s CPU 8.21s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.88s CPU 0.89s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.22s WALL ( 380 calls) cegterg : 78.60s CPU 79.42s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.49s WALL ( 180 calls) addusdens : 0.20s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 44.57s CPU 45.09s WALL ( 941 calls) s_psi : 3.00s CPU 3.03s WALL ( 941 calls) g_psi : 0.11s CPU 0.11s WALL ( 741 calls) cdiaghg : 22.60s CPU 22.88s WALL ( 921 calls) cegterg:over : 3.73s CPU 3.75s WALL ( 741 calls) cegterg:upda : 3.32s CPU 3.37s WALL ( 741 calls) cegterg:last : 1.13s CPU 1.14s WALL ( 189 calls) cdiaghg:chol : 1.43s CPU 1.42s WALL ( 921 calls) cdiaghg:inve : 1.06s CPU 1.09s WALL ( 921 calls) cdiaghg:para : 1.92s CPU 1.93s WALL ( 1842 calls) Called by h_psi: h_psi:vloc : 35.49s CPU 35.93s WALL ( 941 calls) h_psi:vnl : 8.90s CPU 9.02s WALL ( 941 calls) add_vuspsi : 4.90s CPU 4.92s WALL ( 941 calls) General routines calbec : 5.32s CPU 5.41s WALL ( 1121 calls) fft : 0.05s CPU 0.05s WALL ( 186 calls) fftw : 39.38s CPU 39.75s WALL ( 288644 calls) Parallel routines fft_scatter : 13.97s CPU 13.93s WALL ( 288830 calls) PWSCF : 1m37.44s CPU 1m41.62s WALL This run was terminated on: 17:25:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=