Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:15 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 19 19 5 325 325 53 Max 20 20 6 328 328 56 Sum 685 685 211 11749 11749 1989 bravais-lattice index = 14 lattice parameter (alat) = 5.6125 a.u. unit-cell volume = 121.6612 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 5.612486 celldm(2)= 1.000000 celldm(3)= 0.794613 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.794613 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.258475 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 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 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009091 k( 2) = ( 0.0000000 0.0000000 0.1144068), wk = 0.0018182 k( 3) = ( 0.0000000 0.0000000 0.2288136), wk = 0.0018182 k( 4) = ( 0.0000000 0.0000000 0.3432203), wk = 0.0018182 k( 5) = ( 0.0000000 0.0000000 0.4576271), wk = 0.0018182 k( 6) = ( 0.0000000 0.0000000 0.5720339), wk = 0.0018182 k( 7) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0054545 k( 8) = ( 0.0000000 0.1154701 0.1144068), wk = 0.0109091 k( 9) = ( 0.0000000 0.1154701 0.2288136), wk = 0.0109091 k( 10) = ( 0.0000000 0.1154701 0.3432203), wk = 0.0109091 k( 11) = ( 0.0000000 0.1154701 0.4576271), wk = 0.0109091 k( 12) = ( 0.0000000 0.1154701 0.5720339), wk = 0.0109091 k( 13) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0054545 k( 14) = ( 0.0000000 0.2309401 0.1144068), wk = 0.0109091 k( 15) = ( 0.0000000 0.2309401 0.2288136), wk = 0.0109091 k( 16) = ( 0.0000000 0.2309401 0.3432203), wk = 0.0109091 k( 17) = ( 0.0000000 0.2309401 0.4576271), wk = 0.0109091 k( 18) = ( 0.0000000 0.2309401 0.5720339), wk = 0.0109091 k( 19) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0054545 k( 20) = ( 0.0000000 0.3464102 0.1144068), wk = 0.0109091 k( 21) = ( 0.0000000 0.3464102 0.2288136), wk = 0.0109091 k( 22) = ( 0.0000000 0.3464102 0.3432203), wk = 0.0109091 k( 23) = ( 0.0000000 0.3464102 0.4576271), wk = 0.0109091 k( 24) = ( 0.0000000 0.3464102 0.5720339), wk = 0.0109091 k( 25) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0054545 k( 26) = ( 0.0000000 0.4618802 0.1144068), wk = 0.0109091 k( 27) = ( 0.0000000 0.4618802 0.2288136), wk = 0.0109091 k( 28) = ( 0.0000000 0.4618802 0.3432203), wk = 0.0109091 k( 29) = ( 0.0000000 0.4618802 0.4576271), wk = 0.0109091 k( 30) = ( 0.0000000 0.4618802 0.5720339), wk = 0.0109091 k( 31) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0027273 k( 32) = ( 0.0000000 -0.5773503 0.1144068), wk = 0.0054545 k( 33) = ( 0.0000000 -0.5773503 0.2288136), wk = 0.0054545 k( 34) = ( 0.0000000 -0.5773503 0.3432203), wk = 0.0054545 k( 35) = ( 0.0000000 -0.5773503 0.4576271), wk = 0.0054545 k( 36) = ( 0.0000000 -0.5773503 0.5720339), wk = 0.0054545 k( 37) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0054545 k( 38) = ( 0.1000000 0.1732051 0.1144068), wk = 0.0109091 k( 39) = ( 0.1000000 0.1732051 0.2288136), wk = 0.0109091 k( 40) = ( 0.1000000 0.1732051 0.3432203), wk = 0.0109091 k( 41) = ( 0.1000000 0.1732051 0.4576271), wk = 0.0109091 k( 42) = ( 0.1000000 0.1732051 0.5720339), wk = 0.0109091 k( 43) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0109091 k( 44) = ( 0.1000000 0.2886751 0.1144068), wk = 0.0218182 k( 45) = ( 0.1000000 0.2886751 0.2288136), wk = 0.0218182 k( 46) = ( 0.1000000 0.2886751 0.3432203), wk = 0.0218182 k( 47) = ( 0.1000000 0.2886751 0.4576271), wk = 0.0218182 k( 48) = ( 0.1000000 0.2886751 0.5720339), wk = 0.0218182 k( 49) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0109091 k( 50) = ( 0.1000000 0.4041452 0.1144068), wk = 0.0218182 k( 51) = ( 0.1000000 0.4041452 0.2288136), wk = 0.0218182 k( 52) = ( 0.1000000 0.4041452 0.3432203), wk = 0.0218182 k( 53) = ( 0.1000000 0.4041452 0.4576271), wk = 0.0218182 k( 54) = ( 0.1000000 0.4041452 0.5720339), wk = 0.0218182 k( 55) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0109091 k( 56) = ( 0.1000000 0.5196152 0.1144068), wk = 0.0218182 k( 57) = ( 0.1000000 0.5196152 0.2288136), wk = 0.0218182 k( 58) = ( 0.1000000 0.5196152 0.3432203), wk = 0.0218182 k( 59) = ( 0.1000000 0.5196152 0.4576271), wk = 0.0218182 k( 60) = ( 0.1000000 0.5196152 0.5720339), wk = 0.0218182 k( 61) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0054545 k( 62) = ( 0.2000000 0.3464102 0.1144068), wk = 0.0109091 k( 63) = ( 0.2000000 0.3464102 0.2288136), wk = 0.0109091 k( 64) = ( 0.2000000 0.3464102 0.3432203), wk = 0.0109091 k( 65) = ( 0.2000000 0.3464102 0.4576271), wk = 0.0109091 k( 66) = ( 0.2000000 0.3464102 0.5720339), wk = 0.0109091 k( 67) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0109091 k( 68) = ( 0.2000000 0.4618802 0.1144068), wk = 0.0218182 k( 69) = ( 0.2000000 0.4618802 0.2288136), wk = 0.0218182 k( 70) = ( 0.2000000 0.4618802 0.3432203), wk = 0.0218182 k( 71) = ( 0.2000000 0.4618802 0.4576271), wk = 0.0218182 k( 72) = ( 0.2000000 0.4618802 0.5720339), wk = 0.0218182 k( 73) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0054545 k( 74) = ( 0.2000000 0.5773503 0.1144068), wk = 0.0109091 k( 75) = ( 0.2000000 0.5773503 0.2288136), wk = 0.0109091 k( 76) = ( 0.2000000 0.5773503 0.3432203), wk = 0.0109091 k( 77) = ( 0.2000000 0.5773503 0.4576271), wk = 0.0109091 k( 78) = ( 0.2000000 0.5773503 0.5720339), wk = 0.0109091 k( 79) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0054545 k( 80) = ( 0.3000000 0.5196152 0.1144068), wk = 0.0109091 k( 81) = ( 0.3000000 0.5196152 0.2288136), wk = 0.0109091 k( 82) = ( 0.3000000 0.5196152 0.3432203), wk = 0.0109091 k( 83) = ( 0.3000000 0.5196152 0.4576271), wk = 0.0109091 k( 84) = ( 0.3000000 0.5196152 0.5720339), wk = 0.0109091 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0009091 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0018182 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0018182 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0018182 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0018182 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0018182 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0054545 k( 8) = ( 0.0000000 0.1000000 0.0909091), wk = 0.0109091 k( 9) = ( 0.0000000 0.1000000 0.1818182), wk = 0.0109091 k( 10) = ( 0.0000000 0.1000000 0.2727273), wk = 0.0109091 k( 11) = ( 0.0000000 0.1000000 0.3636364), wk = 0.0109091 k( 12) = ( 0.0000000 0.1000000 0.4545455), wk = 0.0109091 k( 13) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0054545 k( 14) = ( 0.0000000 0.2000000 0.0909091), wk = 0.0109091 k( 15) = ( 0.0000000 0.2000000 0.1818182), wk = 0.0109091 k( 16) = ( 0.0000000 0.2000000 0.2727273), wk = 0.0109091 k( 17) = ( 0.0000000 0.2000000 0.3636364), wk = 0.0109091 k( 18) = ( 0.0000000 0.2000000 0.4545455), wk = 0.0109091 k( 19) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0054545 k( 20) = ( 0.0000000 0.3000000 0.0909091), wk = 0.0109091 k( 21) = ( 0.0000000 0.3000000 0.1818182), wk = 0.0109091 k( 22) = ( 0.0000000 0.3000000 0.2727273), wk = 0.0109091 k( 23) = ( 0.0000000 0.3000000 0.3636364), wk = 0.0109091 k( 24) = ( 0.0000000 0.3000000 0.4545455), wk = 0.0109091 k( 25) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0054545 k( 26) = ( 0.0000000 0.4000000 0.0909091), wk = 0.0109091 k( 27) = ( 0.0000000 0.4000000 0.1818182), wk = 0.0109091 k( 28) = ( 0.0000000 0.4000000 0.2727273), wk = 0.0109091 k( 29) = ( 0.0000000 0.4000000 0.3636364), wk = 0.0109091 k( 30) = ( 0.0000000 0.4000000 0.4545455), wk = 0.0109091 k( 31) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0027273 k( 32) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0054545 k( 33) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0054545 k( 34) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0054545 k( 35) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0054545 k( 36) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0054545 k( 37) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0054545 k( 38) = ( 0.1000000 0.1000000 0.0909091), wk = 0.0109091 k( 39) = ( 0.1000000 0.1000000 0.1818182), wk = 0.0109091 k( 40) = ( 0.1000000 0.1000000 0.2727273), wk = 0.0109091 k( 41) = ( 0.1000000 0.1000000 0.3636364), wk = 0.0109091 k( 42) = ( 0.1000000 0.1000000 0.4545455), wk = 0.0109091 k( 43) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0109091 k( 44) = ( 0.1000000 0.2000000 0.0909091), wk = 0.0218182 k( 45) = ( 0.1000000 0.2000000 0.1818182), wk = 0.0218182 k( 46) = ( 0.1000000 0.2000000 0.2727273), wk = 0.0218182 k( 47) = ( 0.1000000 0.2000000 0.3636364), wk = 0.0218182 k( 48) = ( 0.1000000 0.2000000 0.4545455), wk = 0.0218182 k( 49) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0109091 k( 50) = ( 0.1000000 0.3000000 0.0909091), wk = 0.0218182 k( 51) = ( 0.1000000 0.3000000 0.1818182), wk = 0.0218182 k( 52) = ( 0.1000000 0.3000000 0.2727273), wk = 0.0218182 k( 53) = ( 0.1000000 0.3000000 0.3636364), wk = 0.0218182 k( 54) = ( 0.1000000 0.3000000 0.4545455), wk = 0.0218182 k( 55) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0109091 k( 56) = ( 0.1000000 0.4000000 0.0909091), wk = 0.0218182 k( 57) = ( 0.1000000 0.4000000 0.1818182), wk = 0.0218182 k( 58) = ( 0.1000000 0.4000000 0.2727273), wk = 0.0218182 k( 59) = ( 0.1000000 0.4000000 0.3636364), wk = 0.0218182 k( 60) = ( 0.1000000 0.4000000 0.4545455), wk = 0.0218182 k( 61) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0054545 k( 62) = ( 0.2000000 0.2000000 0.0909091), wk = 0.0109091 k( 63) = ( 0.2000000 0.2000000 0.1818182), wk = 0.0109091 k( 64) = ( 0.2000000 0.2000000 0.2727273), wk = 0.0109091 k( 65) = ( 0.2000000 0.2000000 0.3636364), wk = 0.0109091 k( 66) = ( 0.2000000 0.2000000 0.4545455), wk = 0.0109091 k( 67) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0109091 k( 68) = ( 0.2000000 0.3000000 0.0909091), wk = 0.0218182 k( 69) = ( 0.2000000 0.3000000 0.1818182), wk = 0.0218182 k( 70) = ( 0.2000000 0.3000000 0.2727273), wk = 0.0218182 k( 71) = ( 0.2000000 0.3000000 0.3636364), wk = 0.0218182 k( 72) = ( 0.2000000 0.3000000 0.4545455), wk = 0.0218182 k( 73) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0054545 k( 74) = ( 0.2000000 0.4000000 0.0909091), wk = 0.0109091 k( 75) = ( 0.2000000 0.4000000 0.1818182), wk = 0.0109091 k( 76) = ( 0.2000000 0.4000000 0.2727273), wk = 0.0109091 k( 77) = ( 0.2000000 0.4000000 0.3636364), wk = 0.0109091 k( 78) = ( 0.2000000 0.4000000 0.4545455), wk = 0.0109091 k( 79) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0054545 k( 80) = ( 0.3000000 0.3000000 0.0909091), wk = 0.0109091 k( 81) = ( 0.3000000 0.3000000 0.1818182), wk = 0.0109091 k( 82) = ( 0.3000000 0.3000000 0.2727273), wk = 0.0109091 k( 83) = ( 0.3000000 0.3000000 0.3636364), wk = 0.0109091 k( 84) = ( 0.3000000 0.3000000 0.4545455), wk = 0.0109091 Dense grid: 11749 G-vectors FFT dimensions: ( 32, 32, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 88, 32) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 327) G-vector shells 0.00 Mb ( 163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 88, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 23.77613, renormalised to 24.00000 Starting wfc are random total cpu time spent up to now is 1.2 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.6 secs total energy = -229.70216224 Ry Harris-Foulkes estimate = -229.83057776 Ry estimated scf accuracy < 0.21090047 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-04, avg # of iterations = 2.3 total cpu time spent up to now is 11.6 secs total energy = -229.74197214 Ry Harris-Foulkes estimate = -229.77012321 Ry estimated scf accuracy < 0.04712486 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.6 secs total energy = -229.75289550 Ry Harris-Foulkes estimate = -229.75334966 Ry estimated scf accuracy < 0.00095060 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 6.0 total cpu time spent up to now is 17.8 secs total energy = -229.75319799 Ry Harris-Foulkes estimate = -229.75320583 Ry estimated scf accuracy < 0.00001542 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-08, avg # of iterations = 2.3 total cpu time spent up to now is 20.1 secs total energy = -229.75320164 Ry Harris-Foulkes estimate = -229.75320163 Ry estimated scf accuracy < 0.00000049 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.9 total cpu time spent up to now is 22.4 secs total energy = -229.75320171 Ry Harris-Foulkes estimate = -229.75320173 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.7 total cpu time spent up to now is 24.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -32.9225 -32.9225 -25.9197 -25.9197 -10.8344 -10.8344 -10.4584 -10.4584 -6.2187 -6.2187 -2.7948 -2.7948 -2.5452 -2.5452 -2.3742 -2.3742 19.4667 19.4667 23.3245 23.3245 27.2952 27.2952 27.3161 27.3161 28.6980 28.6980 28.7815 28.7815 30.4867 30.4867 31.2847 31.2847 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 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 0.1144 ( 1441 PWs) bands (ev): -32.8903 -32.8903 -25.8939 -25.8939 -10.8131 -10.8131 -10.4363 -10.4363 -6.4481 -6.4481 -2.7789 -2.7789 -2.6797 -2.6797 -2.3553 -2.3553 19.9950 19.9950 23.4710 23.4710 26.8285 26.8285 26.8498 26.8498 28.7399 28.7399 28.8221 28.8221 30.9216 30.9216 31.3174 31.3174 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 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 0.2288 ( 1435 PWs) bands (ev): -32.8028 -32.8028 -25.8240 -25.8240 -10.7555 -10.7555 -10.3767 -10.3767 -7.0391 -7.0391 -3.0336 -3.0336 -2.7344 -2.7344 -2.3041 -2.3041 21.4444 21.4444 23.8936 23.8936 25.7412 25.7412 25.7619 25.7619 28.8633 28.8633 28.9413 28.9413 31.3827 31.3827 31.3901 31.3901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3432 ( 1465 PWs) bands (ev): -32.6860 -32.6860 -25.7309 -25.7309 -10.6791 -10.6791 -10.2977 -10.2977 -7.7670 -7.7670 -3.4835 -3.4835 -2.6733 -2.6733 -2.2363 -2.2363 23.4441 23.4441 24.5515 24.5515 24.5520 24.5520 24.5705 24.5705 29.0641 29.0641 29.1351 29.1351 31.4466 31.4466 31.4571 31.4572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4576 ( 1464 PWs) bands (ev): -32.5760 -32.5760 -25.6436 -25.6436 -10.6081 -10.6081 -10.2240 -10.2240 -8.3975 -8.3975 -3.8847 -3.8847 -2.6154 -2.6154 -2.1734 -2.1734 23.6097 23.6097 23.6257 23.6257 24.9904 24.9904 25.8165 25.8165 29.3461 29.3461 29.4070 29.4070 31.0204 31.0204 31.0417 31.0417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5720 ( 1446 PWs) bands (ev): -32.5095 -32.5095 -25.5910 -25.5910 -10.5655 -10.5655 -10.1798 -10.1798 -8.7574 -8.7574 -4.1182 -4.1182 -2.5803 -2.5803 -2.1356 -2.1356 23.0989 23.0989 23.1132 23.1132 25.5145 25.5145 27.3048 27.3048 29.7250 29.7250 29.7765 29.7765 30.3044 30.3044 30.3302 30.3302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 1450 PWs) bands (ev): -32.8133 -32.8133 -26.1588 -26.1588 -10.8220 -10.8220 -10.3315 -10.3315 -6.1482 -6.1482 -2.7492 -2.7492 -2.6407 -2.6407 -2.2685 -2.2685 19.6152 19.6152 23.6338 23.6338 27.1778 27.1778 27.3780 27.3780 27.5199 27.5199 27.9087 27.9087 30.1243 30.1243 32.0220 32.0221 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 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 0.1155 0.1144 ( 1452 PWs) bands (ev): -32.7812 -32.7812 -26.1327 -26.1327 -10.8003 -10.8003 -10.3096 -10.3096 -6.3757 -6.3757 -2.7823 -2.7823 -2.7267 -2.7267 -2.2520 -2.2520 20.1312 20.1312 23.7788 23.7788 26.6901 26.6901 26.8689 26.8689 27.5889 27.5889 27.9564 27.9564 30.5753 30.5753 32.0511 32.0511 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 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 0.1155 0.2288 ( 1460 PWs) bands (ev): -32.6941 -32.6941 -26.0622 -26.0622 -10.7417 -10.7417 -10.2503 -10.2503 -6.9623 -6.9623 -3.1370 -3.1370 -2.6856 -2.6856 -2.2044 -2.2044 21.5342 21.5342 24.1987 24.1987 25.5680 25.5680 25.7547 25.7547 27.7558 27.7558 28.0872 28.0872 31.6523 31.6523 32.0495 32.0495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3432 ( 1463 PWs) bands (ev): -32.5776 -32.5776 -25.9681 -25.9681 -10.6641 -10.6641 -10.1716 -10.1716 -7.6849 -7.6849 -3.5936 -3.5936 -2.6244 -2.6244 -2.1397 -2.1397 23.3978 23.3978 24.3516 24.3516 24.5706 24.5706 24.8770 24.8770 28.0213 28.0213 28.2890 28.2890 31.5752 31.5752 31.7423 31.7423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4576 ( 1462 PWs) bands (ev): -32.4680 -32.4680 -25.8800 -25.8800 -10.5918 -10.5918 -10.0984 -10.0984 -8.3112 -8.3112 -4.0011 -4.0011 -2.5664 -2.5664 -2.0789 -2.0789 23.3919 23.3919 23.5517 23.5517 25.1658 25.1658 25.7610 25.7610 28.3105 28.3105 28.5363 28.5363 31.0165 31.0165 31.0889 31.0889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.5720 ( 1452 PWs) bands (ev): -32.4017 -32.4017 -25.8269 -25.8269 -10.5485 -10.5485 -10.0546 -10.0546 -8.6688 -8.6688 -4.2382 -4.2382 -2.5312 -2.5312 -2.0424 -2.0424 22.8729 22.8729 23.0597 23.0597 25.8646 25.8646 26.7320 26.7320 28.3106 28.3106 28.7471 28.7471 30.5921 30.5921 31.1523 31.1523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 1468 PWs) bands (ev): -32.4946 -32.4946 -26.7997 -26.7997 -11.0028 -11.0028 -9.7856 -9.7856 -5.9446 -5.9446 -2.9292 -2.9292 -2.7580 -2.7580 -1.8371 -1.8371 19.9959 19.9959 24.0218 24.0218 26.1398 26.1398 26.4614 26.4614 26.8735 26.8735 27.5453 27.5453 29.2501 29.2501 33.0203 33.0205 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 0.5317 0.5317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1144 ( 1472 PWs) bands (ev): -32.4628 -32.4628 -26.7730 -26.7730 -10.9802 -10.9802 -9.7638 -9.7638 -6.1667 -6.1667 -3.0577 -3.0577 -2.7559 -2.7559 -1.8219 -1.8219 20.4618 20.4618 24.1659 24.1659 26.2055 26.2055 26.2862 26.2862 26.5738 26.5738 26.9723 26.9723 29.8130 29.8130 33.0368 33.0368 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2288 ( 1471 PWs) bands (ev): -32.3765 -32.3765 -26.7007 -26.7007 -10.9190 -10.9190 -9.7048 -9.7048 -6.7400 -6.7400 -3.4265 -3.4265 -2.7178 -2.7178 -1.7799 -1.7799 21.6607 21.6607 24.5900 24.5900 25.1374 25.1374 25.8972 25.8972 26.3877 26.3877 26.6631 26.6631 31.1012 31.1012 32.4830 32.4830 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.3432 ( 1472 PWs) bands (ev): -32.2611 -32.2611 -26.6043 -26.6043 -10.8379 -10.8379 -9.6269 -9.6269 -7.4475 -7.4475 -3.9027 -3.9027 -2.6572 -2.6572 -1.7232 -1.7232 22.9049 22.9049 23.8735 23.8735 24.7677 24.7677 25.6256 25.6256 26.6282 26.6282 26.8388 26.8388 31.8217 31.8217 32.5849 32.5849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4576 ( 1463 PWs) bands (ev): -32.1526 -32.1526 -26.5139 -26.5139 -10.7624 -10.7624 -9.5548 -9.5548 -8.0613 -8.0613 -4.3279 -4.3279 -2.5987 -2.5987 -1.6699 -1.6699 22.8831 22.8831 23.0181 23.0181 25.0336 25.0336 26.4903 26.4903 26.7897 26.7897 27.0251 27.0251 31.8674 31.8674 31.9714 31.9714 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 0.1189 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.5720 ( 1457 PWs) bands (ev): -32.0869 -32.0869 -26.4594 -26.4594 -10.7171 -10.7171 -9.5120 -9.5120 -8.4117 -8.4117 -4.5751 -4.5751 -2.5631 -2.5631 -1.6379 -1.6379 22.3494 22.3494 22.6874 22.6874 25.7148 25.7148 26.6396 26.6396 26.9462 26.9462 27.1493 27.1493 31.5849 31.5849 32.7763 32.7763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 1464 PWs) bands (ev): -31.9995 -31.9995 -27.6624 -27.6624 -11.2569 -11.2569 -9.0837 -9.0837 -5.6337 -5.6337 -3.3084 -3.3084 -2.8420 -2.8420 -1.2392 -1.2392 20.3421 20.3421 23.0593 23.0593 25.1087 25.1087 26.5407 26.5407 27.1068 27.1068 27.6988 27.6988 28.0886 28.0886 33.1237 33.1238 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1144 ( 1465 PWs) bands (ev): -31.9682 -31.9682 -27.6349 -27.6349 -11.2335 -11.2335 -9.0612 -9.0612 -5.8475 -5.8475 -3.4531 -3.4531 -2.8353 -2.8353 -1.2259 -1.2259 20.6586 20.6586 23.3156 23.3156 25.1280 25.1280 26.0120 26.0120 26.6710 26.6710 27.3886 27.3886 28.9050 28.9050 32.9634 32.9634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2288 ( 1475 PWs) bands (ev): -31.8832 -31.8832 -27.5602 -27.5602 -11.1700 -11.1700 -9.0008 -9.0008 -6.4001 -6.4001 -3.8462 -3.8462 -2.8017 -2.8017 -1.1897 -1.1897 21.3354 21.3354 24.1764 24.1764 24.6402 24.6402 25.3736 25.3736 25.5478 25.5478 27.5245 27.5245 30.3015 30.3015 32.6255 32.6255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3432 ( 1468 PWs) bands (ev): -31.7695 -31.7695 -27.4607 -27.4607 -11.0859 -11.0859 -8.9214 -8.9214 -7.0837 -7.0837 -4.3515 -4.3515 -2.7472 -2.7472 -1.1411 -1.1411 21.8832 21.8832 23.3743 23.3743 24.4828 24.4828 25.4835 25.4835 25.6134 25.6134 27.7023 27.7023 32.0332 32.0332 32.4856 32.4856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.4576 ( 1467 PWs) bands (ev): -31.6627 -31.6627 -27.3674 -27.3674 -11.0074 -11.0074 -8.8493 -8.8493 -7.6769 -7.6769 -4.8018 -4.8018 -2.6933 -2.6933 -1.0956 -1.0956 22.0682 22.0682 22.3617 22.3617 23.9063 23.9063 25.6339 25.6339 26.7918 26.7918 27.9464 27.9464 32.8753 32.8754 33.0745 33.0745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.5720 ( 1466 PWs) bands (ev): -31.5981 -31.5981 -27.3111 -27.3111 -10.9603 -10.9603 -8.8086 -8.8086 -8.0139 -8.0139 -5.0633 -5.0633 -2.6604 -2.6604 -1.0683 -1.0683 21.8160 21.8160 21.9818 21.9818 23.8034 23.8034 25.7294 25.7294 27.0797 27.0797 28.3265 28.3265 32.7596 32.7597 33.4084 33.4084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 1470 PWs) bands (ev): -31.4260 -31.4260 -28.5126 -28.5126 -11.4513 -11.4513 -8.5365 -8.5365 -5.2795 -5.2795 -3.7175 -3.7175 -2.8809 -2.8809 -0.7465 -0.7465 20.1303 20.1303 22.7005 22.7005 24.1550 24.1550 26.2981 26.2981 26.9729 26.9729 27.7719 27.7719 28.9681 28.9681 32.6886 32.6887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1144 ( 1472 PWs) bands (ev): -31.3952 -31.3952 -28.4843 -28.4843 -11.4272 -11.4272 -8.5130 -8.5130 -5.4838 -5.4838 -3.8748 -3.8748 -2.8744 -2.8744 -0.7350 -0.7350 20.2538 20.2538 23.1361 23.1361 24.1832 24.1832 25.7378 25.7378 26.3706 26.3706 28.0987 28.0987 29.3462 29.3462 32.6485 32.6485 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2288 ( 1470 PWs) bands (ev): -31.3117 -31.3117 -28.4075 -28.4075 -11.3623 -11.3623 -8.4497 -8.4497 -6.0130 -6.0130 -4.2949 -4.2949 -2.8469 -2.8469 -0.7034 -0.7034 20.5425 20.5425 24.1072 24.1072 24.3115 24.3115 24.6455 24.6455 25.1866 25.1866 29.0633 29.0633 29.9359 29.9359 32.7542 32.7542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3432 ( 1469 PWs) bands (ev): -31.2002 -31.2002 -28.3049 -28.3049 -11.2761 -11.2761 -8.3676 -8.3676 -6.6685 -6.6685 -4.8314 -4.8314 -2.8016 -2.8016 -0.6613 -0.6613 20.8795 20.8795 23.0151 23.0151 23.8590 23.8590 24.5454 24.5454 26.0775 26.0775 29.3755 29.3755 31.3415 31.3415 33.3585 33.3586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4576 ( 1465 PWs) bands (ev): -31.0953 -31.0953 -28.2088 -28.2088 -11.1957 -11.1957 -8.2959 -8.2959 -7.2355 -7.2355 -5.3082 -5.3082 -2.7561 -2.7561 -0.6218 -0.6218 21.1813 21.1813 21.9966 21.9966 22.9447 22.9447 24.6694 24.6694 27.4140 27.4140 29.4149 29.4149 32.7488 32.7488 33.9560 33.9560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.5720 ( 1469 PWs) bands (ev): -31.0319 -31.0319 -28.1507 -28.1507 -11.1474 -11.1474 -8.2602 -8.2602 -7.5533 -7.5533 -5.5846 -5.5846 -2.7280 -2.7280 -0.5981 -0.5981 21.3663 21.3663 21.4449 21.4449 22.4467 22.4467 24.7527 24.7527 27.8926 27.8926 29.6452 29.6452 33.4996 33.4996 33.6957 33.6957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1474 PWs) bands (ev): -31.1027 -31.1027 -28.9374 -28.9374 -11.5225 -11.5225 -8.3347 -8.3347 -5.0810 -5.0810 -3.9365 -3.9365 -2.8850 -2.8850 -0.5569 -0.5569 19.8604 19.8604 22.8586 22.8586 23.8099 23.8099 26.2101 26.2101 26.4564 26.4564 27.7863 27.7863 30.3162 30.3162 31.8224 31.8224 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 0.6209 0.6209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1144 ( 1480 PWs) bands (ev): -31.0722 -31.0722 -28.9087 -28.9087 -11.4982 -11.4982 -8.3105 -8.3105 -5.2804 -5.2804 -4.0996 -4.0996 -2.8792 -2.8792 -0.5460 -0.5460 19.9422 19.9422 23.3362 23.3362 23.8399 23.8399 25.6407 25.6407 26.0720 26.0720 27.9147 27.9147 30.9967 30.9967 31.5417 31.5417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2288 ( 1472 PWs) bands (ev): -30.9896 -30.9896 -28.8307 -28.8307 -11.4328 -11.4328 -8.2457 -8.2457 -5.7968 -5.7968 -4.5338 -4.5338 -2.8549 -2.8549 -0.5163 -0.5163 20.1647 20.1647 23.8308 23.8308 24.4676 24.4676 24.6257 24.6257 24.8982 24.8982 29.0526 29.0526 30.9868 30.9868 32.2995 32.2995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3432 ( 1462 PWs) bands (ev): -30.8793 -30.8793 -28.7266 -28.7266 -11.3458 -11.3458 -8.1621 -8.1621 -6.4362 -6.4362 -5.0870 -5.0870 -2.8144 -2.8144 -0.4766 -0.4766 20.4753 20.4753 22.8836 22.8836 23.6439 23.6439 24.2103 24.2103 26.3078 26.3078 30.4548 30.4548 30.7859 30.7859 33.8727 33.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4576 ( 1462 PWs) bands (ev): -30.7756 -30.7756 -28.6289 -28.6289 -11.2648 -11.2648 -8.0907 -8.0907 -6.9881 -6.9881 -5.5782 -5.5782 -2.7734 -2.7734 -0.4395 -0.4395 20.8147 20.8147 21.8671 21.8671 22.6285 22.6285 24.3231 24.3231 27.7080 27.7080 30.1776 30.1776 32.4201 32.4201 34.2934 34.2934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5720 ( 1478 PWs) bands (ev): -30.7129 -30.7129 -28.5699 -28.5699 -11.2160 -11.2160 -8.0571 -8.0571 -7.2952 -7.2952 -5.8627 -5.8627 -2.7480 -2.7480 -0.4172 -0.4172 21.1177 21.1177 21.3138 21.3138 21.9821 21.9821 24.4027 24.4027 28.2891 28.2891 30.2335 30.2335 33.4237 33.4237 34.0534 34.0534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 1462 PWs) bands (ev): -32.5990 -32.5990 -26.5982 -26.5982 -10.9623 -10.9623 -9.9332 -9.9332 -6.0112 -6.0112 -2.8515 -2.8515 -2.7632 -2.7632 -1.9548 -1.9548 19.8785 19.8785 23.9991 23.9991 26.1891 26.1891 26.9173 26.9173 27.0974 27.0974 27.5527 27.5527 29.5842 29.5842 32.1286 32.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1144 ( 1459 PWs) bands (ev): -32.5671 -32.5671 -26.5717 -26.5717 -10.9397 -10.9397 -9.9116 -9.9116 -6.2350 -6.2350 -2.9684 -2.9684 -2.7702 -2.7702 -1.9393 -1.9393 20.3630 20.3630 24.1402 24.1402 26.2391 26.2391 26.4334 26.4334 26.8721 26.8721 27.2763 27.2763 30.1075 30.1075 32.1819 32.1819 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 0.8987 0.8987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2288 ( 1470 PWs) bands (ev): -32.4805 -32.4805 -26.5000 -26.5000 -10.8788 -10.8788 -9.8533 -9.8533 -6.8126 -6.8126 -3.3328 -3.3328 -2.7300 -2.7300 -1.8962 -1.8962 21.6369 21.6369 24.5209 24.5209 25.3546 25.3546 25.7686 25.7686 26.4308 26.4308 27.3608 27.3608 31.3872 31.3872 32.1777 32.1777 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 0.9145 0.9145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3432 ( 1471 PWs) bands (ev): -32.3647 -32.3647 -26.4043 -26.4043 -10.7980 -10.7980 -9.7761 -9.7761 -7.5251 -7.5251 -3.8030 -3.8030 -2.6678 -2.6678 -1.8378 -1.8378 23.0035 23.0035 24.2470 24.2470 24.5715 24.5715 25.4149 25.4149 26.6829 26.6829 27.5527 27.5527 31.6759 31.6759 32.3718 32.3718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4576 ( 1466 PWs) bands (ev): -32.2559 -32.2559 -26.3146 -26.3146 -10.7227 -10.7227 -9.7045 -9.7045 -8.1430 -8.1430 -4.2226 -4.2226 -2.6083 -2.6083 -1.7828 -1.7828 22.7329 22.7329 23.6357 23.6357 24.9840 24.9840 26.2199 26.2199 26.8875 26.8875 27.7646 27.7646 31.5456 31.5456 31.7634 31.7634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.5720 ( 1458 PWs) bands (ev): -32.1900 -32.1900 -26.2605 -26.2605 -10.6776 -10.6776 -9.6617 -9.6617 -8.4959 -8.4959 -4.4666 -4.4666 -2.5723 -2.5723 -1.7497 -1.7497 22.2696 22.2696 23.1311 23.1311 25.9420 25.9420 26.6444 26.6444 26.6904 26.6904 27.9152 27.9152 31.3380 31.3380 32.2285 32.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 1475 PWs) bands (ev): -32.1882 -32.1882 -27.3494 -27.3494 -11.2436 -11.2436 -9.2097 -9.2097 -5.7527 -5.7527 -3.1710 -3.1710 -2.9410 -2.9410 -1.3588 -1.3588 20.2258 20.2258 23.2378 23.2378 25.9976 25.9976 26.5138 26.5138 26.5221 26.5221 27.8483 27.8483 28.6368 28.6368 32.2540 32.2540 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 0.0236 0.0236 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1144 ( 1475 PWs) bands (ev): -32.1567 -32.1567 -27.3222 -27.3222 -11.2199 -11.2199 -9.1883 -9.1883 -5.9695 -5.9695 -3.3055 -3.3055 -2.9395 -2.9395 -1.3452 -1.3452 20.6020 20.6020 23.4350 23.4350 25.9112 25.9112 26.0059 26.0059 26.6543 26.6543 27.2107 27.2107 29.3221 29.3221 32.3624 32.3624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2288 ( 1471 PWs) bands (ev): -32.0711 -32.0711 -27.2484 -27.2484 -11.1558 -11.1558 -9.1306 -9.1306 -6.5299 -6.5299 -3.6883 -3.6883 -2.9038 -2.9038 -1.3079 -1.3079 21.4465 21.4465 24.1087 24.1087 24.7697 24.7697 25.6382 25.6382 26.5227 26.5227 26.8529 26.8529 30.6911 30.6911 32.3817 32.3817 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 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3432 ( 1472 PWs) bands (ev): -31.9568 -31.9568 -27.1501 -27.1501 -11.0708 -11.0708 -9.0546 -9.0546 -7.2226 -7.2226 -4.1830 -4.1830 -2.8442 -2.8442 -1.2577 -1.2577 22.0259 22.0259 23.7465 23.7465 24.6258 24.6258 25.3554 25.3554 26.5795 26.5795 27.0571 27.0571 32.0731 32.0731 32.3272 32.3272 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.4576 ( 1462 PWs) bands (ev): -31.8494 -31.8494 -27.0579 -27.0579 -10.9916 -10.9916 -8.9850 -8.9850 -7.8240 -7.8240 -4.6241 -4.6241 -2.7861 -2.7861 -1.2106 -1.2106 21.7757 21.7757 23.4078 23.4078 23.9905 23.9905 26.3368 26.3368 26.7548 26.7548 27.3826 27.3826 32.3141 32.3141 32.8048 32.8048 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.5720 ( 1461 PWs) bands (ev): -31.7844 -31.7844 -27.0022 -27.0022 -10.9440 -10.9440 -8.9448 -8.9448 -8.1665 -8.1665 -4.8804 -4.8804 -2.7506 -2.7506 -1.1822 -1.1822 21.3852 21.3852 23.0824 23.0824 24.0786 24.0786 26.5185 26.5185 26.8333 26.8333 27.8012 27.8012 32.4905 32.4905 32.6353 32.6353 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 1475 PWs) bands (ev): -31.6329 -31.6329 -28.2203 -28.2203 -11.5104 -11.5104 -8.4708 -8.4708 -5.4098 -5.4098 -3.5794 -3.5794 -3.1266 -3.1266 -0.7516 -0.7516 20.0916 20.0916 22.5744 22.5744 24.9911 24.9911 26.1508 26.1508 27.5337 27.5337 28.1153 28.1153 28.1820 28.1820 32.2505 32.2505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1144 ( 1473 PWs) bands (ev): -31.6019 -31.6019 -28.1923 -28.1923 -11.4858 -11.4858 -8.4490 -8.4490 -5.6171 -5.6171 -3.7275 -3.7275 -3.1240 -3.1240 -0.7400 -0.7400 20.2504 20.2504 22.9618 22.9618 25.0309 25.0309 25.5129 25.5129 26.9960 26.9960 28.2304 28.2304 28.7608 28.7608 32.4067 32.4067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2288 ( 1474 PWs) bands (ev): -31.5178 -31.5178 -28.1163 -28.1163 -11.4191 -11.4191 -8.3906 -8.3906 -6.1542 -6.1542 -4.1348 -4.1348 -3.0954 -3.0954 -0.7081 -0.7081 20.5864 20.5864 23.9680 23.9680 24.2827 24.2827 25.0685 25.0685 26.0533 26.0533 28.5125 28.5125 29.9544 29.9544 32.5429 32.5429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.3432 ( 1473 PWs) bands (ev): -31.4054 -31.4054 -28.0149 -28.0149 -11.3306 -11.3306 -8.3146 -8.3146 -6.8195 -6.8195 -4.6594 -4.6594 -3.0439 -3.0439 -0.6654 -0.6654 20.8802 20.8802 22.9581 22.9581 24.2568 24.2568 25.6476 25.6476 25.8497 25.8497 28.5798 28.5798 31.6321 31.6321 32.8645 32.8645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.4576 ( 1471 PWs) bands (ev): -31.2999 -31.2999 -27.9198 -27.9198 -11.2481 -11.2481 -8.2486 -8.2486 -7.3951 -7.3951 -5.1265 -5.1265 -2.9921 -2.9921 -0.6255 -0.6255 20.8759 20.8759 22.3276 22.3276 23.4519 23.4519 25.7401 25.7401 26.9193 26.9193 28.7350 28.7350 32.7524 32.7524 33.7593 33.7593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.5720 ( 1469 PWs) bands (ev): -31.2360 -31.2360 -27.8623 -27.8623 -11.1985 -11.1985 -8.2181 -8.2181 -7.7160 -7.7160 -5.3973 -5.3973 -2.9603 -2.9603 -0.6015 -0.6015 20.6297 20.6297 22.3432 22.3432 22.8874 22.8874 25.8185 25.8185 27.1869 27.1869 29.0820 29.0820 33.1504 33.1504 33.5835 33.5835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 1485 PWs) bands (ev): -31.1059 -31.1059 -28.9318 -28.9318 -11.6656 -11.6656 -8.0084 -8.0084 -5.0870 -5.0870 -3.9425 -3.9425 -3.2395 -3.2395 -0.3748 -0.3748 19.5613 19.5613 22.8739 22.8739 24.3015 24.3015 25.9428 25.9428 26.7100 26.7100 28.2568 28.2568 29.9461 29.9461 31.7685 31.7685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1144 ( 1479 PWs) bands (ev): -31.0754 -31.0754 -28.9030 -28.9030 -11.6404 -11.6404 -7.9860 -7.9860 -5.2860 -5.2860 -4.1007 -4.1007 -3.2377 -3.2377 -0.3644 -0.3644 19.6432 19.6432 23.3295 23.3295 24.3557 24.3557 25.2635 25.2635 26.5933 26.5933 28.2239 28.2239 30.3572 30.3572 31.8062 31.8062 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2288 ( 1475 PWs) bands (ev): -30.9927 -30.9927 -28.8252 -28.8252 -11.5723 -11.5723 -7.9261 -7.9261 -5.8017 -5.8017 -4.5295 -4.5295 -3.2157 -3.2157 -0.3360 -0.3360 19.8571 19.8571 23.8390 23.8390 24.3227 24.3227 24.6970 24.6970 25.8027 25.8027 29.1747 29.1747 30.4037 30.4037 32.4896 32.4896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.3432 ( 1470 PWs) bands (ev): -30.8823 -30.8823 -28.7213 -28.7213 -11.4819 -11.4819 -7.8500 -7.8500 -6.4401 -6.4401 -5.0801 -5.0801 -3.1728 -3.1728 -0.2979 -0.2979 20.1219 20.1219 22.5223 22.5223 23.9940 23.9940 25.2021 25.2021 26.2312 26.2312 29.8964 29.8964 30.9967 30.9967 33.6677 33.6677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.4576 ( 1472 PWs) bands (ev): -30.7786 -30.7786 -28.6237 -28.6237 -11.3975 -11.3975 -7.7897 -7.7897 -6.9875 -6.9875 -5.5696 -5.5696 -3.1284 -3.1284 -0.2624 -0.2624 20.2804 20.2804 21.6508 21.6508 23.2192 23.2192 25.1730 25.1730 27.4391 27.4391 29.7662 29.7662 32.5908 32.5908 34.3139 34.3139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.5720 ( 1476 PWs) bands (ev): -30.7158 -30.7158 -28.5648 -28.5648 -11.3468 -11.3468 -7.7740 -7.7740 -7.2810 -7.2810 -5.8530 -5.8530 -3.1009 -3.1009 -0.2410 -0.2410 20.2011 20.2011 21.4324 21.4324 22.6755 22.6755 25.2252 25.2252 27.8373 27.8373 29.9183 29.9183 33.5526 33.5526 34.2437 34.2437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 1468 PWs) bands (ev): -31.7041 -31.7041 -28.1151 -28.1151 -11.5915 -11.5915 -8.3194 -8.3194 -5.4575 -5.4575 -3.5483 -3.5483 -3.3334 -3.3334 -0.6884 -0.6884 19.9909 19.9909 22.4881 22.4881 25.6221 25.6221 26.0196 26.0196 27.8686 27.8686 27.9807 27.9807 28.4138 28.4138 31.4134 31.4134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1144 ( 1474 PWs) bands (ev): -31.6730 -31.6730 -28.0872 -28.0872 -11.5663 -11.5663 -8.2990 -8.2990 -5.6657 -5.6657 -3.6772 -3.6772 -3.3479 -3.3479 -0.6768 -0.6768 20.1561 20.1561 22.8656 22.8656 25.3543 25.3543 25.6719 25.6719 27.4841 27.4841 28.0161 28.0161 28.9402 28.9402 31.5379 31.5379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2288 ( 1468 PWs) bands (ev): -31.5887 -31.5887 -28.0115 -28.0115 -11.4981 -11.4981 -8.2443 -8.2443 -6.2051 -6.2051 -4.0754 -4.0754 -3.3221 -3.3221 -0.6453 -0.6453 20.4962 20.4962 23.8011 23.8011 24.2129 24.2129 25.5946 25.5946 26.7259 26.7259 28.1426 28.1426 30.2155 30.2155 31.8076 31.8076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.3432 ( 1470 PWs) bands (ev): -31.4761 -31.4761 -27.9105 -27.9105 -11.4075 -11.4075 -8.1732 -8.1732 -6.8738 -6.8738 -4.5961 -4.5961 -3.2662 -3.2662 -0.6030 -0.6030 20.7529 20.7529 22.8080 22.8080 24.9105 24.9105 25.4726 25.4726 26.5334 26.5334 28.1633 28.1633 32.0592 32.0592 32.1054 32.1054 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4576 ( 1471 PWs) bands (ev): -31.3703 -31.3703 -27.8158 -27.8158 -11.3230 -11.3230 -8.1123 -8.1123 -7.4520 -7.4520 -5.0599 -5.0599 -3.2100 -3.2100 -0.5634 -0.5634 20.6465 20.6465 22.2602 22.2602 24.1349 24.1349 26.3947 26.3947 26.6327 26.6327 28.3913 28.3913 32.3567 32.3567 33.7357 33.7370 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 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.5720 ( 1479 PWs) bands (ev): -31.3062 -31.3062 -27.7586 -27.7586 -11.2722 -11.2722 -8.0898 -8.0898 -7.7693 -7.7693 -5.3287 -5.3287 -3.1755 -3.1755 -0.5395 -0.5395 20.3556 20.3556 22.2357 22.2357 23.6911 23.6911 26.5309 26.5309 26.7177 26.7177 28.7709 28.7709 32.5343 32.5343 33.6622 33.6623 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 1480 PWs) bands (ev): -31.1110 -31.1110 -28.9226 -28.9226 -11.8638 -11.8638 -7.4442 -7.4442 -5.1056 -5.1056 -4.0119 -4.0119 -3.7528 -3.7528 -0.1416 -0.1416 19.1798 19.1798 22.8559 22.8559 24.9923 24.9923 25.6478 25.6478 27.4453 27.4453 28.9724 28.9724 29.5121 29.5121 30.8983 30.8983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1144 ( 1477 PWs) bands (ev): -31.0805 -31.0805 -28.8940 -28.8940 -11.8375 -11.8375 -7.4247 -7.4247 -5.3022 -5.3022 -4.1182 -4.1182 -3.8030 -3.8030 -0.1316 -0.1316 19.2617 19.2617 23.2847 23.2847 24.9078 24.9078 25.1565 25.1565 27.4036 27.4036 28.9100 28.9100 29.6723 29.6723 31.1198 31.1198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.2288 ( 1473 PWs) bands (ev): -30.9977 -30.9977 -28.8163 -28.8163 -11.7662 -11.7662 -7.3732 -7.3732 -5.8145 -5.8145 -4.5180 -4.5180 -3.8064 -3.8064 -0.1046 -0.1046 19.4689 19.4689 23.4128 23.4128 24.5098 24.5098 25.3371 25.3371 26.8993 26.8993 29.3832 29.3832 29.7905 29.7905 31.6176 31.6176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3432 ( 1465 PWs) bands (ev): -30.8871 -30.8871 -28.7127 -28.7127 -11.6715 -11.6715 -7.3109 -7.3109 -6.4492 -6.4492 -5.0631 -5.0631 -3.7609 -3.7609 -0.0684 -0.0684 19.7035 19.7035 22.0799 22.0799 24.9898 24.9898 25.9564 25.9564 26.4957 26.4957 29.0832 29.0832 31.3377 31.3377 32.2815 32.2815 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 0.0835 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.4576 ( 1471 PWs) bands (ev): -30.7833 -30.7833 -28.6154 -28.6154 -11.5830 -11.5830 -7.2918 -7.2918 -6.9672 -6.9672 -5.5490 -5.5490 -3.7103 -3.7103 -0.0345 -0.0345 19.7882 19.7882 21.2156 21.2156 24.4127 24.4127 26.4868 26.4868 26.7489 26.7489 29.0619 29.0619 32.6639 32.6639 33.6720 33.6720 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 0.1487 0.1487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.5720 ( 1473 PWs) bands (ev): -30.7204 -30.7204 -28.5566 -28.5566 -11.5298 -11.5298 -7.4289 -7.4289 -7.1163 -7.1163 -5.8293 -5.8293 -3.6787 -3.6787 -0.0142 -0.0142 19.6545 19.6545 20.9662 20.9662 24.0175 24.0175 26.5515 26.5515 26.8596 26.8596 29.2749 29.2749 33.3381 33.3381 34.5511 34.5511 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 1480 PWs) bands (ev): -30.7251 -30.7251 -29.3877 -29.3877 -11.9641 -11.9641 -7.0382 -7.0382 -4.8724 -4.8724 -4.3073 -4.3073 -3.9624 -3.9624 0.0668 0.0668 18.8019 18.8019 23.3037 23.3037 24.5270 24.5270 25.5128 25.5128 27.2256 27.2256 29.2240 29.2240 30.5096 30.5096 30.6050 30.6051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1144 ( 1482 PWs) bands (ev): -30.6950 -30.6950 -29.3586 -29.3586 -11.9374 -11.9374 -7.0192 -7.0192 -5.0614 -5.0614 -4.4069 -4.4069 -4.0274 -4.0274 0.0761 0.0761 18.8732 18.8732 23.7437 23.7437 24.5801 24.5801 24.8990 24.8990 27.2619 27.2619 29.0026 29.0026 30.3786 30.3786 31.3445 31.3445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2288 ( 1475 PWs) bands (ev): -30.6132 -30.6132 -29.2797 -29.2797 -11.8650 -11.8650 -6.9700 -6.9700 -5.5561 -5.5561 -4.7988 -4.7988 -4.0568 -4.0568 0.1015 0.1015 19.0644 19.0644 23.2466 23.2466 24.8921 24.8921 25.0515 25.0515 26.9275 26.9275 29.4678 29.4678 29.9246 29.9246 31.8697 31.8697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3432 ( 1475 PWs) bands (ev): -30.5040 -30.5040 -29.1745 -29.1745 -11.7688 -11.7688 -6.9182 -6.9182 -6.1639 -6.1639 -5.3540 -5.3540 -4.0218 -4.0218 0.1353 0.1353 19.3045 19.3045 21.8351 21.8351 24.9595 24.9595 26.2195 26.2195 26.4753 26.4753 29.4145 29.4145 31.0173 31.0173 32.4946 32.4946 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 0.2889 0.2889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4576 ( 1468 PWs) bands (ev): -30.4014 -30.4014 -29.0757 -29.0757 -11.6789 -11.6789 -6.9583 -6.9583 -6.6107 -6.6107 -5.8505 -5.8505 -3.9762 -3.9762 0.1670 0.1670 19.4545 19.4545 20.8705 20.8705 24.4597 24.4597 26.4179 26.4179 26.9759 26.9759 29.2708 29.2708 32.8376 32.8376 33.6398 33.6398 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 0.9652 0.9652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.5720 ( 1468 PWs) bands (ev): -30.3394 -30.3394 -29.0160 -29.0160 -11.6248 -11.6248 -7.1515 -7.1515 -6.7005 -6.7005 -6.1338 -6.1338 -3.9470 -3.9470 0.1860 0.1860 19.4050 19.4050 20.5188 20.5188 24.0857 24.0857 26.4634 26.4634 27.0998 27.0998 29.3911 29.3911 34.0839 34.0839 34.6932 34.6932 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 0.4944 0.4944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 1484 PWs) bands (ev): -30.4853 -30.4853 -29.6550 -29.6550 -12.0902 -12.0902 -6.3232 -6.3232 -4.9480 -4.9480 -4.6388 -4.6388 -4.2306 -4.2306 0.2454 0.2454 18.4913 18.4913 23.5674 23.5674 24.4653 24.4653 25.3472 25.3472 28.0958 28.0958 29.4958 29.4958 29.9479 29.9479 30.7254 30.7254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1144 ( 1475 PWs) bands (ev): -30.4554 -30.4554 -29.6258 -29.6258 -12.0628 -12.0628 -6.3080 -6.3080 -5.0173 -5.0173 -4.7528 -4.7528 -4.3976 -4.3976 0.2543 0.2543 18.5613 18.5613 23.9611 23.9611 24.5829 24.5829 24.7557 24.7557 28.1017 28.1017 29.4437 29.4437 29.7847 29.7847 30.8303 30.8303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2288 ( 1481 PWs) bands (ev): -30.3741 -30.3741 -29.5464 -29.5464 -11.9888 -11.9888 -6.2738 -6.2738 -5.4208 -5.4208 -4.9617 -4.9617 -4.6882 -4.6882 0.2785 0.2785 18.7495 18.7495 23.0351 23.0351 24.9994 24.9994 25.3598 25.3598 27.8406 27.8406 29.1111 29.1111 30.0385 30.0385 30.8840 30.8840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.3432 ( 1476 PWs) bands (ev): -30.2656 -30.2656 -29.4405 -29.4405 -11.8903 -11.8903 -6.2936 -6.2936 -5.9608 -5.9608 -5.4806 -5.4806 -4.6879 -4.6879 0.3109 0.3109 18.9883 18.9883 21.5845 21.5845 25.6445 25.6445 26.0091 26.0091 27.4399 27.4399 28.6537 28.6537 31.3618 31.3618 31.6566 31.6566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.4576 ( 1472 PWs) bands (ev): -30.1637 -30.1637 -29.3410 -29.3410 -11.7982 -11.7982 -6.6427 -6.6427 -6.2000 -6.2000 -5.8791 -5.8791 -4.6413 -4.6413 0.3412 0.3412 19.1504 19.1504 20.5762 20.5762 25.3971 25.3971 26.3562 26.3562 27.3831 27.3831 28.5550 28.5550 33.0334 33.0334 33.2373 33.2373 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.5720 ( 1470 PWs) bands (ev): -30.1020 -30.1020 -29.2809 -29.2809 -11.7428 -11.7428 -6.9353 -6.9353 -6.4014 -6.4014 -5.9551 -5.9551 -4.6098 -4.6098 0.3593 0.3593 19.1274 19.1274 20.1768 20.1768 25.1261 25.1261 26.2933 26.2933 27.4396 27.4396 28.6470 28.6470 34.2009 34.2009 34.6834 34.6834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 26.4631 ev ! total energy = -229.75320172 Ry Harris-Foulkes estimate = -229.75320172 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.56599187 Ry hartree contribution = 43.34400183 Ry xc contribution = -30.79775904 Ry ewald contribution = -195.73334272 Ry smearing contrib. (-TS) = -0.00010991 Ry convergence has been achieved in 7 iterations Writing output data file Ti.save init_run : 1.02s CPU 1.07s WALL ( 1 calls) electrons : 22.83s CPU 23.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.61s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 21.43s CPU 22.18s WALL ( 8 calls) sum_band : 1.39s CPU 1.46s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1428 calls) cegterg : 20.77s CPU 21.41s WALL ( 672 calls) Called by sum_band: Called by *egterg: h_psi : 10.24s CPU 10.55s WALL ( 3103 calls) g_psi : 0.00s CPU 0.03s WALL ( 2347 calls) cdiaghg : 9.44s CPU 9.63s WALL ( 2935 calls) cegterg:over : 0.50s CPU 0.62s WALL ( 2347 calls) cegterg:upda : 0.38s CPU 0.43s WALL ( 2347 calls) cegterg:last : 0.21s CPU 0.19s WALL ( 758 calls) cdiaghg:chol : 0.46s CPU 0.48s WALL ( 2935 calls) cdiaghg:inve : 0.20s CPU 0.22s WALL ( 2935 calls) cdiaghg:para : 0.47s CPU 0.57s WALL ( 5870 calls) Called by h_psi: h_psi:vloc : 8.81s CPU 9.08s WALL ( 3103 calls) h_psi:vnl : 1.40s CPU 1.45s WALL ( 3103 calls) add_vuspsi : 0.76s CPU 0.80s WALL ( 3103 calls) General routines calbec : 0.62s CPU 0.65s WALL ( 3103 calls) fft : 0.01s CPU 0.01s WALL ( 137 calls) fftw : 9.56s CPU 9.91s WALL ( 315468 calls) Parallel routines fft_scatter : 5.92s CPU 6.03s WALL ( 315605 calls) PWSCF : 25.45s CPU 30.08s WALL This run was terminated on: 21:17:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=