Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:41:36 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 8 1176 1152 164 Max 33 33 9 1183 1170 171 Sum 2337 2313 641 84823 83599 12053 bravais-lattice index = 14 lattice parameter (alat) = 9.5167 a.u. unit-cell volume = 861.8936 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 9.516660 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 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 PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 28.00 183.84000 W ( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 84823 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 83599 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 306, 216) NL pseudopotentials 0.93 Mb ( 153, 400) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1183) G-vector shells 0.00 Mb ( 351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 306, 864) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 2.64 Mb ( 400, 2, 216) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 179.58529, renormalised to 180.00000 Starting wfc are 16 randomized atomic wfcs + 200 random wfc total cpu time spent up to now is 7.0 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 57.2 secs total energy = -3327.16019462 Ry Harris-Foulkes estimate = -3327.84800791 Ry estimated scf accuracy < 0.89810056 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 3.3 total cpu time spent up to now is 78.0 secs total energy = -3326.29679641 Ry Harris-Foulkes estimate = -3328.98677790 Ry estimated scf accuracy < 10.85817331 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 4.1 total cpu time spent up to now is 98.4 secs total energy = -3327.61924650 Ry Harris-Foulkes estimate = -3327.66561607 Ry estimated scf accuracy < 0.19155567 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.3 secs total energy = -3327.63549528 Ry Harris-Foulkes estimate = -3327.63758696 Ry estimated scf accuracy < 0.00712876 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 4.0 total cpu time spent up to now is 131.4 secs total energy = -3327.63782381 Ry Harris-Foulkes estimate = -3327.63858274 Ry estimated scf accuracy < 0.00178049 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 148.9 secs total energy = -3327.63804602 Ry Harris-Foulkes estimate = -3327.63851855 Ry estimated scf accuracy < 0.00143491 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 3.0 total cpu time spent up to now is 164.8 secs total energy = -3327.63827232 Ry Harris-Foulkes estimate = -3327.63829167 Ry estimated scf accuracy < 0.00008691 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-08, avg # of iterations = 3.1 total cpu time spent up to now is 181.3 secs total energy = -3327.63828077 Ry Harris-Foulkes estimate = -3327.63828167 Ry estimated scf accuracy < 0.00000277 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 3.4 total cpu time spent up to now is 197.7 secs total energy = -3327.63828176 Ry Harris-Foulkes estimate = -3327.63828193 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.1 total cpu time spent up to now is 211.9 secs total energy = -3327.63828181 Ry Harris-Foulkes estimate = -3327.63828182 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 230.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10395 PWs) bands (ev): -47.2555 -47.2555 -47.2188 -47.2188 -47.2188 -47.2188 -47.0705 -47.0705 -47.0705 -47.0705 -47.0705 -47.0705 -18.7446 -18.7446 -18.7446 -18.7446 -18.7380 -18.7380 -18.4773 -18.4773 -18.4773 -18.4773 -18.3456 -18.3456 -9.4832 -9.4832 -9.4832 -9.4832 -9.3996 -9.3996 -9.1226 -9.1226 -8.8234 -8.8234 -8.8234 -8.8234 -8.6723 -8.6723 -8.6723 -8.6723 -8.5792 -8.5792 -8.1323 -8.1323 -8.1323 -8.1323 -8.1165 -8.1165 -2.6644 -2.6644 -2.6637 -2.6637 -2.6637 -2.6637 -2.6628 -2.6628 -2.6628 -2.6628 -2.6620 -2.6620 -2.6239 -2.6239 -2.6239 -2.6239 -2.6227 -2.6227 -2.6221 -2.6221 -2.6221 -2.6221 -2.6218 -2.6218 -2.6067 -2.6067 -2.6067 -2.6067 -2.6062 -2.6062 -2.6047 -2.6047 -2.6047 -2.6047 -2.6024 -2.6024 -0.4272 -0.4272 -0.4260 -0.4260 -0.4260 -0.4260 -0.4250 -0.4250 -0.4250 -0.4250 -0.4206 -0.4206 -0.4180 -0.4180 -0.4145 -0.4145 -0.4142 -0.4142 -0.4142 -0.4142 -0.4131 -0.4131 -0.4131 -0.4131 -0.3832 -0.3832 -0.3832 -0.3832 -0.3818 -0.3818 -0.3712 -0.3712 -0.3712 -0.3712 -0.3703 -0.3703 -0.3612 -0.3612 -0.3587 -0.3587 -0.3587 -0.3587 -0.3580 -0.3580 -0.3579 -0.3579 -0.3579 -0.3579 8.4919 8.4919 8.6140 8.6140 20.0385 20.0385 21.3887 21.3887 21.3887 21.3887 21.4592 21.4592 21.6791 21.6791 21.6791 21.6791 21.7026 21.7026 21.9451 21.9451 21.9451 21.9451 23.1827 23.1827 23.1827 23.1827 23.2748 23.2748 23.5008 23.5008 24.4322 24.4322 25.2931 25.2931 25.3069 25.3069 25.3069 25.3069 25.6640 25.6640 25.6640 25.6640 26.1111 26.1111 26.8690 26.8690 26.8690 26.8690 27.1746 27.1746 27.9516 27.9516 27.9516 27.9516 28.1128 28.1128 28.7186 28.7186 28.9031 28.9031 28.9031 28.9031 29.9163 29.9163 29.9163 29.9163 30.0229 30.0229 30.0229 30.0229 30.2416 30.2416 30.3712 30.3712 30.3712 30.3712 30.5311 30.5311 30.7245 30.7245 30.7245 30.7245 34.0363 34.0363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 10451 PWs) bands (ev): -47.2491 -47.2491 -47.2214 -47.2214 -47.2078 -47.2078 -47.0858 -47.0858 -47.0705 -47.0705 -47.0705 -47.0705 -18.7442 -18.7442 -18.7409 -18.7409 -18.7104 -18.7104 -18.4950 -18.4950 -18.4676 -18.4676 -18.3623 -18.3623 -9.4791 -9.4791 -9.4500 -9.4500 -9.3352 -9.3352 -9.0934 -9.0934 -8.8661 -8.8661 -8.8016 -8.8016 -8.6693 -8.6693 -8.6640 -8.6640 -8.5926 -8.5926 -8.2689 -8.2689 -8.1322 -8.1322 -8.1245 -8.1245 -2.6643 -2.6643 -2.6637 -2.6637 -2.6636 -2.6636 -2.6629 -2.6629 -2.6627 -2.6627 -2.6621 -2.6621 -2.6238 -2.6238 -2.6238 -2.6238 -2.6227 -2.6227 -2.6222 -2.6222 -2.6221 -2.6221 -2.6219 -2.6219 -2.6077 -2.6077 -2.6067 -2.6067 -2.6064 -2.6064 -2.6057 -2.6057 -2.6045 -2.6045 -2.6029 -2.6029 -0.4269 -0.4269 -0.4261 -0.4261 -0.4258 -0.4258 -0.4251 -0.4251 -0.4241 -0.4241 -0.4207 -0.4207 -0.4176 -0.4176 -0.4148 -0.4148 -0.4144 -0.4144 -0.4143 -0.4143 -0.4131 -0.4131 -0.4130 -0.4130 -0.3831 -0.3831 -0.3826 -0.3826 -0.3812 -0.3812 -0.3712 -0.3712 -0.3710 -0.3710 -0.3703 -0.3703 -0.3630 -0.3630 -0.3607 -0.3607 -0.3598 -0.3598 -0.3591 -0.3591 -0.3578 -0.3578 -0.3577 -0.3577 8.5160 8.5160 8.6122 8.6122 19.9136 19.9136 21.1562 21.1562 21.4495 21.4495 21.4995 21.4995 21.7562 21.7562 21.7704 21.7704 21.9280 21.9280 22.0442 22.0442 22.6135 22.6135 23.1582 23.1582 23.2652 23.2652 23.3151 23.3151 23.7779 23.7779 24.5544 24.5544 25.0655 25.0655 25.1014 25.1014 25.2696 25.2696 25.4400 25.4400 25.4432 25.4432 26.2823 26.2823 26.6906 26.6906 26.9458 26.9458 27.1909 27.1909 27.9939 27.9939 28.0401 28.0401 28.2726 28.2726 28.6353 28.6353 28.7295 28.7295 28.7749 28.7749 29.4317 29.4317 29.5256 29.5256 29.8767 29.8767 30.0553 30.0553 30.2475 30.2475 30.3563 30.3563 30.5133 30.5133 30.5254 30.5254 30.8350 30.8350 30.8679 30.8679 32.9776 32.9776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2100 0.2100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 10415 PWs) bands (ev): -47.2380 -47.2380 -47.2283 -47.2283 -47.1730 -47.1730 -47.1255 -47.1255 -47.0705 -47.0705 -47.0705 -47.0705 -18.7433 -18.7433 -18.7419 -18.7419 -18.6329 -18.6329 -18.5496 -18.5496 -18.4405 -18.4405 -18.4013 -18.4013 -9.4680 -9.4680 -9.4537 -9.4537 -9.0944 -9.0944 -8.9811 -8.9811 -8.9576 -8.9576 -8.7457 -8.7457 -8.7081 -8.7081 -8.6421 -8.6421 -8.6167 -8.6167 -8.6060 -8.6060 -8.1320 -8.1320 -8.1300 -8.1300 -2.6642 -2.6642 -2.6639 -2.6639 -2.6634 -2.6634 -2.6631 -2.6631 -2.6625 -2.6625 -2.6623 -2.6623 -2.6237 -2.6237 -2.6237 -2.6237 -2.6228 -2.6228 -2.6226 -2.6226 -2.6221 -2.6221 -2.6220 -2.6220 -2.6091 -2.6091 -2.6080 -2.6080 -2.6066 -2.6066 -2.6065 -2.6065 -2.6041 -2.6041 -2.6035 -2.6035 -0.4263 -0.4263 -0.4259 -0.4259 -0.4257 -0.4257 -0.4255 -0.4255 -0.4224 -0.4224 -0.4211 -0.4211 -0.4167 -0.4167 -0.4157 -0.4157 -0.4144 -0.4144 -0.4143 -0.4143 -0.4131 -0.4131 -0.4130 -0.4130 -0.3829 -0.3829 -0.3826 -0.3826 -0.3772 -0.3772 -0.3715 -0.3715 -0.3706 -0.3706 -0.3694 -0.3694 -0.3692 -0.3692 -0.3658 -0.3658 -0.3601 -0.3601 -0.3598 -0.3598 -0.3576 -0.3576 -0.3575 -0.3575 8.5646 8.5646 8.5997 8.5997 19.9254 19.9254 20.4168 20.4168 21.5326 21.5326 21.5507 21.5507 21.9224 21.9224 21.9272 21.9272 22.6686 22.6686 22.8357 22.8357 23.0621 23.0621 23.2104 23.2104 23.4610 23.4610 23.4784 23.4784 24.5617 24.5617 24.6165 24.6165 24.7194 24.7194 24.7330 24.7330 24.8595 24.8595 25.1316 25.1316 25.1616 25.1616 26.3435 26.3435 26.8135 26.8135 27.0626 27.0626 27.3186 27.3186 27.7490 27.7490 27.8357 27.8357 28.0974 28.0974 28.6131 28.6131 28.6167 28.6167 28.6958 28.6958 28.9130 28.9130 29.1009 29.1009 29.1458 29.1458 30.0863 30.0863 30.2265 30.2265 30.5310 30.5310 30.6449 30.6449 30.8742 30.8742 31.0344 31.0344 31.0828 31.0828 31.4921 31.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 10441 PWs) bands (ev): -47.2425 -47.2425 -47.2158 -47.2158 -47.2050 -47.2050 -47.0870 -47.0870 -47.0848 -47.0848 -47.0705 -47.0705 -18.7427 -18.7427 -18.7141 -18.7141 -18.7066 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21.4089 21.5602 21.5602 21.8195 21.8195 21.8589 21.8589 22.1386 22.1386 22.5582 22.5582 22.7014 22.7014 23.2729 23.2729 23.3891 23.3891 23.3955 23.3955 23.9467 23.9467 24.5155 24.5155 24.9434 24.9434 25.0071 25.0071 25.1631 25.1631 25.3551 25.3551 25.6003 25.6003 26.2235 26.2235 26.6265 26.6265 26.8170 26.8170 27.2279 27.2279 27.9298 27.9298 28.0130 28.0130 28.2105 28.2105 28.3527 28.3527 28.5777 28.5777 28.9025 28.9025 29.0555 29.0555 29.4932 29.4932 29.7802 29.7802 29.9883 29.9883 29.9898 29.9898 30.3898 30.3898 30.4088 30.4088 30.5701 30.5701 30.8418 30.8418 30.9310 30.9310 32.4478 32.4478 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 10391 PWs) bands (ev): -47.2338 -47.2338 -47.2171 -47.2171 -47.1733 -47.1733 -47.1258 -47.1258 -47.0858 -47.0858 -47.0705 -47.0705 -18.7427 -18.7427 -18.7108 -18.7108 -18.6313 -18.6313 -18.5473 -18.5473 -18.4560 -18.4560 -18.4145 -18.4145 -9.4665 -9.4665 -9.3505 -9.3505 -9.0810 -9.0810 -8.9756 -8.9756 -8.9390 -8.9390 -8.7787 -8.7787 -8.7069 -8.7069 -8.6643 -8.6643 -8.6125 -8.6125 -8.5942 -8.5942 -8.2734 -8.2734 -8.1290 -8.1290 -2.6641 -2.6641 -2.6639 -2.6639 -2.6634 -2.6634 -2.6631 -2.6631 -2.6626 -2.6626 -2.6624 -2.6624 -2.6237 -2.6237 -2.6236 -2.6236 -2.6228 -2.6228 -2.6226 -2.6226 -2.6222 -2.6222 -2.6220 -2.6220 -2.6091 -2.6091 -2.6080 -2.6080 -2.6077 -2.6077 -2.6065 -2.6065 -2.6052 -2.6052 -2.6038 -2.6038 -0.4261 -0.4261 -0.4258 -0.4258 -0.4256 -0.4256 -0.4249 -0.4249 -0.4225 -0.4225 -0.4211 -0.4211 -0.4166 -0.4166 -0.4156 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0371 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 10411 PWs) bands (ev): -47.2315 -47.2315 -47.1845 -47.1845 -47.1689 -47.1689 -47.1301 -47.1301 -47.1215 -47.1215 -47.0705 -47.0705 -18.7428 -18.7428 -18.6449 -18.6449 -18.6169 -18.6169 -18.5541 -18.5541 -18.5025 -18.5025 -18.4304 -18.4304 -9.4683 -9.4683 -9.0849 -9.0849 -9.0414 -9.0414 -8.9476 -8.9476 -8.9115 -8.9115 -8.8237 -8.8237 -8.7213 -8.7213 -8.7065 -8.7065 -8.6530 -8.6530 -8.5894 -8.5894 -8.5518 -8.5518 -8.1306 -8.1306 -2.6640 -2.6640 -2.6637 -2.6637 -2.6635 -2.6635 -2.6630 -2.6630 -2.6628 -2.6628 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27.1072 27.4079 27.4079 27.6224 27.6224 27.8230 27.8230 28.0192 28.0192 28.2907 28.2907 28.5246 28.5246 28.8487 28.8487 29.0537 29.0537 29.0843 29.0843 29.5181 29.5181 29.8975 29.8975 30.0138 30.0138 30.4843 30.4843 30.6923 30.6923 30.8903 30.8903 31.0744 31.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 10429 PWs) bands (ev): -47.2339 -47.2339 -47.2072 -47.2072 -47.2072 -47.2072 -47.0868 -47.0868 -47.0868 -47.0868 -47.0841 -47.0841 -18.7156 -18.7156 -18.7098 -18.7098 -18.7055 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21.1710 21.6814 21.6814 21.6825 21.6825 21.9999 21.9999 22.6000 22.6000 22.6387 22.6387 22.9309 22.9309 23.1079 23.1079 23.6505 23.6505 23.6820 23.6820 24.0774 24.0774 24.6153 24.6153 24.7048 24.7048 24.7614 24.7614 25.3616 25.3616 25.3694 25.3694 25.4784 25.4784 26.2306 26.2306 26.7506 26.7506 26.7991 26.7991 26.8953 26.8953 27.6724 27.6724 27.8036 27.8036 28.2346 28.2346 28.2673 28.2673 28.5168 28.5168 28.9692 28.9692 29.0709 29.0709 29.1063 29.1063 29.8267 29.8267 29.9344 29.9344 30.0602 30.0602 30.1944 30.1944 30.3140 30.3140 30.4100 30.4100 30.7292 30.7292 30.8632 30.8632 31.9761 31.9761 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 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-0.4155 -0.4146 -0.4146 -0.4142 -0.4142 -0.4135 -0.4135 -0.4131 -0.4131 -0.3819 -0.3819 -0.3812 -0.3812 -0.3772 -0.3772 -0.3712 -0.3712 -0.3706 -0.3706 -0.3694 -0.3694 -0.3694 -0.3694 -0.3660 -0.3660 -0.3631 -0.3631 -0.3623 -0.3623 -0.3604 -0.3604 -0.3602 -0.3602 8.5905 8.5905 8.6122 8.6122 20.1174 20.1174 20.5446 20.5446 21.3952 21.3952 21.6214 21.6214 21.9119 21.9119 22.0970 22.0970 22.8942 22.8942 23.0732 23.0732 23.3762 23.3762 23.5132 23.5132 23.7764 23.7764 23.8921 23.8921 24.2914 24.2914 24.4764 24.4764 24.7169 24.7169 24.9114 24.9114 25.0350 25.0350 25.3805 25.3805 25.7136 25.7136 26.2016 26.2016 26.3749 26.3749 26.9441 26.9441 27.0516 27.0516 27.2178 27.2178 27.5209 27.5209 27.8518 27.8518 27.9859 27.9859 28.1804 28.1804 28.7885 28.7885 28.9822 28.9822 29.1516 29.1516 29.2081 29.2081 29.6499 29.6499 29.7402 29.7402 29.9335 29.9335 30.2290 30.2290 30.5243 30.5243 30.6252 30.6252 30.9899 30.9899 31.4793 31.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2315 0.2315 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 10410 PWs) bands (ev): -47.2165 -47.2165 -47.1827 -47.1827 -47.1702 -47.1702 -47.1295 -47.1295 -47.1226 -47.1226 -47.0860 -47.0860 -18.7099 -18.7099 -18.6406 -18.6406 -18.6185 -18.6185 -18.5504 -18.5504 -18.5097 -18.5097 -18.4556 -18.4556 -9.3655 -9.3655 -9.0865 -9.0865 -9.0337 -9.0337 -8.9381 -8.9381 -8.9059 -8.9059 -8.8100 -8.8100 -8.7476 -8.7476 -8.6813 -8.6813 -8.6629 -8.6629 -8.6091 -8.6091 -8.5578 -8.5578 -8.2681 -8.2681 -2.6639 -2.6639 -2.6637 -2.6637 -2.6634 -2.6634 -2.6631 -2.6631 -2.6628 -2.6628 -2.6626 -2.6626 -2.6236 -2.6236 -2.6234 -2.6234 -2.6229 -2.6229 -2.6227 -2.6227 -2.6225 -2.6225 -2.6222 -2.6222 -2.6092 -2.6092 -2.6089 -2.6089 -2.6081 -2.6081 -2.6077 -2.6077 -2.6076 -2.6076 -2.6052 -2.6052 -0.4254 -0.4254 -0.4252 -0.4252 -0.4246 -0.4246 -0.4239 -0.4239 -0.4226 -0.4226 -0.4215 -0.4215 -0.4161 -0.4161 -0.4152 -0.4152 -0.4147 -0.4147 -0.4142 -0.4142 -0.4139 -0.4139 -0.4132 -0.4132 -0.3816 -0.3816 -0.3776 -0.3776 -0.3769 -0.3769 -0.3710 -0.3710 -0.3706 -0.3706 -0.3701 -0.3701 -0.3691 -0.3691 -0.3686 -0.3686 -0.3659 -0.3659 -0.3656 -0.3656 -0.3622 -0.3622 -0.3606 -0.3606 8.6125 8.6125 8.6205 8.6205 20.3067 20.3067 20.5126 20.5126 21.5202 21.5202 21.7709 21.7709 21.8746 21.8746 22.0968 22.0968 23.0234 23.0234 23.2060 23.2060 23.5771 23.5771 23.6228 23.6228 23.7339 23.7339 24.3113 24.3113 24.5651 24.5651 24.7466 24.7466 25.0178 25.0178 25.1306 25.1306 25.3496 25.3496 25.4640 25.4640 25.8475 25.8475 26.1068 26.1068 26.3026 26.3026 26.6475 26.6475 26.8149 26.8149 26.9461 26.9461 27.2294 27.2294 27.3543 27.3543 27.6452 27.6452 28.1070 28.1070 28.3281 28.3281 28.6657 28.6657 29.0216 29.0216 29.1349 29.1349 29.2509 29.2509 29.3118 29.3118 29.4988 29.4988 30.0513 30.0513 30.3507 30.3507 30.6129 30.6129 30.8129 30.8129 31.1937 31.1937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2067 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 10387 PWs) bands (ev): -47.1811 -47.1811 -47.1739 -47.1739 -47.1739 -47.1739 -47.1277 -47.1277 -47.1277 -47.1277 -47.1239 -47.1239 -18.6352 -18.6352 -18.6247 -18.6247 -18.6225 -18.6225 -18.5387 -18.5387 -18.5382 -18.5382 -18.5142 -18.5142 -9.1444 -9.1444 -9.0446 -9.0446 -9.0070 -9.0070 -8.9168 -8.9168 -8.8998 -8.8998 -8.7826 -8.7826 -8.7648 -8.7648 -8.7123 -8.7123 -8.6661 -8.6661 -8.6572 -8.6572 -8.5791 -8.5791 -8.5499 -8.5499 -2.6637 -2.6637 -2.6636 -2.6636 -2.6633 -2.6633 -2.6631 -2.6631 -2.6629 -2.6629 -2.6628 -2.6628 -2.6233 -2.6233 -2.6233 -2.6233 -2.6229 -2.6229 -2.6229 -2.6229 -2.6227 -2.6227 -2.6224 -2.6224 -2.6091 -2.6091 -2.6090 -2.6090 -2.6090 -2.6090 -2.6080 -2.6080 -2.6079 -2.6079 -2.6076 -2.6076 -0.4246 -0.4246 -0.4245 -0.4245 -0.4239 -0.4239 -0.4232 -0.4232 -0.4232 -0.4232 -0.4222 -0.4222 -0.4155 -0.4155 -0.4150 -0.4150 -0.4148 -0.4148 -0.4143 -0.4143 -0.4140 -0.4140 -0.4138 -0.4138 -0.3785 -0.3785 -0.3770 -0.3770 -0.3765 -0.3765 -0.3714 -0.3714 -0.3702 -0.3702 -0.3697 -0.3697 -0.3695 -0.3695 -0.3686 -0.3686 -0.3685 -0.3685 -0.3660 -0.3660 -0.3655 -0.3655 -0.3653 -0.3653 8.6290 8.6290 8.6319 8.6319 20.7540 20.7540 21.0405 21.0405 21.1822 21.1822 21.6375 21.6375 21.6909 21.6909 21.9264 21.9264 23.4956 23.4956 23.5124 23.5124 23.5999 23.5999 23.8896 23.8896 23.9224 23.9224 24.0147 24.0147 25.1150 25.1150 25.1595 25.1595 25.1999 25.1999 25.2639 25.2639 25.4308 25.4308 25.4615 25.4615 25.8302 25.8302 26.2353 26.2353 26.2395 26.2395 26.3688 26.3688 26.4857 26.4857 26.6148 26.6148 27.0189 27.0189 27.1363 27.1363 27.1930 27.1930 28.2337 28.2337 28.3205 28.3205 28.4176 28.4176 28.8768 28.8768 28.8954 28.8954 29.1265 29.1265 29.1854 29.1854 29.4232 29.4232 29.5106 29.5106 30.2080 30.2080 30.7689 30.7689 30.9812 30.9812 31.2764 31.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 26.9278 ev ! total energy = -3327.63828183 Ry Harris-Foulkes estimate = -3327.63828183 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1111.68802201 Ry hartree contribution = 729.55591777 Ry xc contribution = -268.93522218 Ry ewald contribution = -2676.57039553 Ry smearing contrib. (-TS) = -0.00055989 Ry convergence has been achieved in 11 iterations Writing output data file W3O.save init_run : 8.99s CPU 5.28s WALL ( 1 calls) electrons : 288.69s CPU 223.97s WALL ( 1 calls) Called by init_run: wfcinit : 7.12s CPU 3.96s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 226.16s CPU 188.24s WALL ( 12 calls) sum_band : 48.40s CPU 25.30s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.18s CPU 0.09s WALL ( 12 calls) newd : 14.64s CPU 10.98s WALL ( 12 calls) mix_rho : 0.22s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.17s WALL ( 250 calls) cegterg : 218.50s CPU 184.29s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.14s WALL ( 120 calls) addusdens : 0.18s CPU 0.10s WALL ( 12 calls) Called by *egterg: h_psi : 143.38s CPU 107.15s WALL ( 520 calls) s_psi : 3.23s CPU 3.06s WALL ( 520 calls) g_psi : 0.08s CPU 0.09s WALL ( 390 calls) cdiaghg : 60.02s CPU 60.11s WALL ( 500 calls) cegterg:over : 7.22s CPU 7.14s WALL ( 390 calls) cegterg:upda : 4.22s CPU 4.17s WALL ( 390 calls) cegterg:last : 2.20s CPU 2.21s WALL ( 131 calls) cdiaghg:chol : 2.11s CPU 2.17s WALL ( 500 calls) cdiaghg:inve : 1.78s CPU 1.77s WALL ( 500 calls) cdiaghg:para : 3.91s CPU 3.93s WALL ( 1000 calls) Called by h_psi: h_psi:vloc : 123.39s CPU 88.94s WALL ( 520 calls) h_psi:vnl : 19.87s CPU 18.10s WALL ( 520 calls) add_vuspsi : 11.78s CPU 10.90s WALL ( 520 calls) General routines calbec : 14.18s CPU 10.29s WALL ( 640 calls) fft : 0.79s CPU 0.43s WALL ( 366 calls) ffts : 0.20s CPU 0.09s WALL ( 96 calls) fftw : 160.75s CPU 108.12s WALL ( 339616 calls) interpolate : 0.34s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 118.73s CPU 83.99s WALL ( 340078 calls) PWSCF : 5m 8.01s CPU 4m 1.56s WALL This run was terminated on: 20:45:37 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=