Program PWSCF v.5.1.1 starts on 7Oct2015 at 14:14:28 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 15 4 764 295 48 Max 29 16 5 768 307 52 Sum 1351 727 223 36793 14479 2415 bravais-lattice index = 14 lattice parameter (alat) = 7.2061 a.u. unit-cell volume = 367.7108 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.206136 celldm(2)= 1.000000 celldm(3)= 0.985466 celldm(4)= 0.043150 celldm(5)= 0.043150 celldm(6)= 0.046419 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.046419 0.998922 0.000000 ) a(3) = ( 0.042523 0.040593 0.983711 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.046469 -0.041310 ) b(2) = ( 0.000000 1.001079 -0.041310 ) b(3) = ( 0.000000 0.000000 1.016559 ) PseudoPot. # 1 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1452227), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2904454), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4356681), wk = 0.0058309 k( 5) = ( 0.0000000 0.1430113 -0.0059014), wk = 0.0058309 k( 6) = ( 0.0000000 0.1430113 0.1393213), wk = 0.0058309 k( 7) = ( 0.0000000 0.1430113 0.2845440), wk = 0.0058309 k( 8) = ( 0.0000000 0.1430113 0.4297667), wk = 0.0058309 k( 9) = ( 0.0000000 0.1430113 -0.4415695), wk = 0.0058309 k( 10) = ( 0.0000000 0.1430113 -0.2963468), wk = 0.0058309 k( 11) = ( 0.0000000 0.1430113 -0.1511241), wk = 0.0058309 k( 12) = ( 0.0000000 0.2860226 -0.0118028), wk = 0.0058309 k( 13) = ( 0.0000000 0.2860226 0.1334199), wk = 0.0058309 k( 14) = ( 0.0000000 0.2860226 0.2786426), wk = 0.0058309 k( 15) = ( 0.0000000 0.2860226 0.4238653), wk = 0.0058309 k( 16) = ( 0.0000000 0.2860226 -0.4474709), wk = 0.0058309 k( 17) = ( 0.0000000 0.2860226 -0.3022482), wk = 0.0058309 k( 18) = ( 0.0000000 0.2860226 -0.1570255), wk = 0.0058309 k( 19) = ( 0.0000000 0.4290339 -0.0177041), wk = 0.0058309 k( 20) = ( 0.0000000 0.4290339 0.1275186), wk = 0.0058309 k( 21) = ( 0.0000000 0.4290339 0.2727413), wk = 0.0058309 k( 22) = ( 0.0000000 0.4290339 0.4179640), wk = 0.0058309 k( 23) = ( 0.0000000 0.4290339 -0.4533722), wk = 0.0058309 k( 24) = ( 0.0000000 0.4290339 -0.3081495), wk = 0.0058309 k( 25) = ( 0.0000000 0.4290339 -0.1629268), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0066385 -0.0059014), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0066385 0.1393213), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0066385 0.2845440), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0066385 0.4297667), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0066385 -0.4415695), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0066385 -0.2963468), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0066385 -0.1511241), wk = 0.0058309 k( 33) = ( 0.1428571 0.1363728 -0.0118028), wk = 0.0058309 k( 34) = ( 0.1428571 0.1363728 0.1334199), wk = 0.0058309 k( 35) = ( 0.1428571 0.1363728 0.2786426), wk = 0.0058309 k( 36) = ( 0.1428571 0.1363728 0.4238653), wk = 0.0058309 k( 37) = ( 0.1428571 0.1363728 -0.4474709), wk = 0.0058309 k( 38) = ( 0.1428571 0.1363728 -0.3022482), wk = 0.0058309 k( 39) = ( 0.1428571 0.1363728 -0.1570255), wk = 0.0058309 k( 40) = ( 0.1428571 0.2793841 -0.0177041), wk = 0.0058309 k( 41) = ( 0.1428571 0.2793841 0.1275186), wk = 0.0058309 k( 42) = ( 0.1428571 0.2793841 0.2727413), wk = 0.0058309 k( 43) = ( 0.1428571 0.2793841 0.4179640), wk = 0.0058309 k( 44) = ( 0.1428571 0.2793841 -0.4533722), wk = 0.0058309 k( 45) = ( 0.1428571 0.2793841 -0.3081495), wk = 0.0058309 k( 46) = ( 0.1428571 0.2793841 -0.1629268), wk = 0.0058309 k( 47) = ( 0.1428571 0.4223954 -0.0236055), wk = 0.0058309 k( 48) = ( 0.1428571 0.4223954 0.1216172), wk = 0.0058309 k( 49) = ( 0.1428571 0.4223954 0.2668399), wk = 0.0058309 k( 50) = ( 0.1428571 0.4223954 0.4120626), wk = 0.0058309 k( 51) = ( 0.1428571 0.4223954 -0.4592736), wk = 0.0058309 k( 52) = ( 0.1428571 0.4223954 -0.3140509), wk = 0.0058309 k( 53) = ( 0.1428571 0.4223954 -0.1688282), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4356724 0.0118028), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4356724 0.1570255), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4356724 0.3022482), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4356724 0.4474709), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4356724 -0.4238653), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4356724 -0.2786426), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4356724 -0.1334199), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2926611 0.0059014), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2926611 0.1511241), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2926611 0.2963468), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2926611 0.4415695), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2926611 -0.4297667), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2926611 -0.2845440), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2926611 -0.1393213), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1496498 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1496498 0.1452227), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1496498 0.2904454), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1496498 0.4356681), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1496498 -0.4356681), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1496498 -0.2904454), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1496498 -0.1452227), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0132770 -0.0118028), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0132770 0.1334199), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0132770 0.2786426), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0132770 0.4238653), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0132770 -0.4474709), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0132770 -0.3022482), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0132770 -0.1570255), wk = 0.0058309 k( 82) = ( 0.2857143 0.1297343 -0.0177041), wk = 0.0058309 k( 83) = ( 0.2857143 0.1297343 0.1275186), wk = 0.0058309 k( 84) = ( 0.2857143 0.1297343 0.2727413), wk = 0.0058309 k( 85) = ( 0.2857143 0.1297343 0.4179640), wk = 0.0058309 k( 86) = ( 0.2857143 0.1297343 -0.4533722), wk = 0.0058309 k( 87) = ( 0.2857143 0.1297343 -0.3081495), wk = 0.0058309 k( 88) = ( 0.2857143 0.1297343 -0.1629268), wk = 0.0058309 k( 89) = ( 0.2857143 0.2727456 -0.0236055), wk = 0.0058309 k( 90) = ( 0.2857143 0.2727456 0.1216172), wk = 0.0058309 k( 91) = ( 0.2857143 0.2727456 0.2668399), wk = 0.0058309 k( 92) = ( 0.2857143 0.2727456 0.4120626), wk = 0.0058309 k( 93) = ( 0.2857143 0.2727456 -0.4592736), wk = 0.0058309 k( 94) = ( 0.2857143 0.2727456 -0.3140509), wk = 0.0058309 k( 95) = ( 0.2857143 0.2727456 -0.1688282), wk = 0.0058309 k( 96) = ( 0.2857143 0.4157569 -0.0295069), wk = 0.0058309 k( 97) = ( 0.2857143 0.4157569 0.1157158), wk = 0.0058309 k( 98) = ( 0.2857143 0.4157569 0.2609385), wk = 0.0058309 k( 99) = ( 0.2857143 0.4157569 0.4061612), wk = 0.0058309 k( 100) = ( 0.2857143 0.4157569 -0.4651750), wk = 0.0058309 k( 101) = ( 0.2857143 0.4157569 -0.3199523), wk = 0.0058309 k( 102) = ( 0.2857143 0.4157569 -0.1747296), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4423109 0.0059014), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4423109 0.1511241), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4423109 0.2963468), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4423109 0.4415695), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4423109 -0.4297667), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4423109 -0.2845440), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4423109 -0.1393213), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2992996 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2992996 0.1452227), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2992996 0.2904454), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2992996 0.4356681), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2992996 -0.4356681), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2992996 -0.2904454), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2992996 -0.1452227), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1562883 -0.0059014), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1562883 0.1393213), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1562883 0.2845440), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1562883 0.4297667), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1562883 -0.4415695), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1562883 -0.2963468), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1562883 -0.1511241), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0199155 -0.0177041), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0199155 0.1275186), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0199155 0.2727413), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0199155 0.4179640), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0199155 -0.4533722), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0199155 -0.3081495), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0199155 -0.1629268), wk = 0.0058309 k( 131) = ( 0.4285714 0.1230958 -0.0236055), wk = 0.0058309 k( 132) = ( 0.4285714 0.1230958 0.1216172), wk = 0.0058309 k( 133) = ( 0.4285714 0.1230958 0.2668399), wk = 0.0058309 k( 134) = ( 0.4285714 0.1230958 0.4120626), wk = 0.0058309 k( 135) = ( 0.4285714 0.1230958 -0.4592736), wk = 0.0058309 k( 136) = ( 0.4285714 0.1230958 -0.3140509), wk = 0.0058309 k( 137) = ( 0.4285714 0.1230958 -0.1688282), wk = 0.0058309 k( 138) = ( 0.4285714 0.2661071 -0.0295069), wk = 0.0058309 k( 139) = ( 0.4285714 0.2661071 0.1157158), wk = 0.0058309 k( 140) = ( 0.4285714 0.2661071 0.2609385), wk = 0.0058309 k( 141) = ( 0.4285714 0.2661071 0.4061612), wk = 0.0058309 k( 142) = ( 0.4285714 0.2661071 -0.4651750), wk = 0.0058309 k( 143) = ( 0.4285714 0.2661071 -0.3199523), wk = 0.0058309 k( 144) = ( 0.4285714 0.2661071 -0.1747296), wk = 0.0058309 k( 145) = ( 0.4285714 0.4091185 -0.0354083), wk = 0.0058309 k( 146) = ( 0.4285714 0.4091185 0.1098144), wk = 0.0058309 k( 147) = ( 0.4285714 0.4091185 0.2550371), wk = 0.0058309 k( 148) = ( 0.4285714 0.4091185 0.4002598), wk = 0.0058309 k( 149) = ( 0.4285714 0.4091185 -0.4710764), wk = 0.0058309 k( 150) = ( 0.4285714 0.4091185 -0.3258537), wk = 0.0058309 k( 151) = ( 0.4285714 0.4091185 -0.1806310), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4489494 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4489494 0.1452227), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4489494 0.2904454), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4489494 0.4356681), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4489494 -0.4356681), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4489494 -0.2904454), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4489494 -0.1452227), wk = 0.0058309 k( 159) = ( 0.4285714 -0.3059381 -0.0059014), wk = 0.0058309 k( 160) = ( 0.4285714 -0.3059381 0.1393213), wk = 0.0058309 k( 161) = ( 0.4285714 -0.3059381 0.2845440), wk = 0.0058309 k( 162) = ( 0.4285714 -0.3059381 0.4297667), wk = 0.0058309 k( 163) = ( 0.4285714 -0.3059381 -0.4415695), wk = 0.0058309 k( 164) = ( 0.4285714 -0.3059381 -0.2963468), wk = 0.0058309 k( 165) = ( 0.4285714 -0.3059381 -0.1511241), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1629268 -0.0118028), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1629268 0.1334199), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1629268 0.2786426), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1629268 0.4238653), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1629268 -0.4474709), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1629268 -0.3022482), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1629268 -0.1570255), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 36793 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 14479 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.04 Mb ( 37, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 768) G-vector shells 0.01 Mb ( 748) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.98112, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 455.4 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 473.1 secs total energy = -91.56038480 Ry Harris-Foulkes estimate = -91.87739517 Ry estimated scf accuracy < 0.77591869 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1125.6 secs total energy = -91.53952657 Ry Harris-Foulkes estimate = -91.61671952 Ry estimated scf accuracy < 0.14432717 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.02E-04, avg # of iterations = 3.8 total cpu time spent up to now is 1315.4 secs total energy = -91.56482747 Ry Harris-Foulkes estimate = -91.56592148 Ry estimated scf accuracy < 0.00836944 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1324.2 secs total energy = -91.56449210 Ry Harris-Foulkes estimate = -91.56499607 Ry estimated scf accuracy < 0.00308946 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.6 total cpu time spent up to now is 1332.4 secs total energy = -91.56464140 Ry Harris-Foulkes estimate = -91.56464608 Ry estimated scf accuracy < 0.00003741 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 4.6 total cpu time spent up to now is 1345.5 secs total energy = -91.56465415 Ry Harris-Foulkes estimate = -91.56465564 Ry estimated scf accuracy < 0.00001238 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1353.9 secs total energy = -91.56465647 Ry Harris-Foulkes estimate = -91.56465576 Ry estimated scf accuracy < 0.00000111 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1362.1 secs total energy = -91.56465677 Ry Harris-Foulkes estimate = -91.56465660 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1370.8 secs total energy = -91.56465692 Ry Harris-Foulkes estimate = -91.56465682 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1379.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1821 PWs) bands (ev): -25.7489 -25.7489 -15.0105 -15.0105 -9.3279 -9.3279 -9.0809 -9.0809 -9.0295 -9.0295 -0.6697 -0.6697 -0.4373 -0.4373 -0.3645 -0.3645 0.5596 0.5596 7.6867 7.6867 7.7085 7.7085 10.1273 10.1273 11.9625 11.9637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1452 ( 1817 PWs) bands (ev): -25.7442 -25.7442 -15.0057 -15.0057 -9.3445 -9.3405 -9.0991 -9.0974 -9.0332 -9.0307 -0.8697 -0.8658 -0.4658 -0.4592 -0.4359 -0.4349 0.7998 0.8019 7.8593 7.8593 8.0186 8.0196 10.2639 10.2655 11.7470 11.7471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2904 ( 1823 PWs) bands (ev): -25.7336 -25.7336 -14.9951 -14.9950 -9.3987 -9.3940 -9.1325 -9.1290 -9.0205 -9.0191 -1.2948 -1.2930 -0.4999 -0.4965 -0.4361 -0.4359 1.1553 1.1573 8.2825 8.2825 8.7354 8.7366 10.6450 10.6474 11.1963 11.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4357 ( 1819 PWs) bands (ev): -25.7250 -25.7250 -14.9866 -14.9866 -9.4568 -9.4551 -9.1415 -9.1400 -9.0067 -9.0063 -1.5775 -1.5770 -0.5077 -0.5066 -0.4363 -0.4362 1.3719 1.3727 8.8163 8.8163 9.2233 9.2237 10.5459 10.5459 11.1255 11.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.0059 ( 1823 PWs) bands (ev): -25.7448 -25.7448 -15.0073 -15.0072 -9.3426 -9.3355 -9.0964 -9.0895 -9.0385 -9.0349 -0.8777 -0.8736 -0.4847 -0.4785 -0.3648 -0.3615 0.7643 0.7674 7.8259 7.8271 8.0338 8.0348 10.1625 10.1641 11.7352 11.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.1393 ( 1825 PWs) bands (ev): -25.7403 -25.7403 -15.0001 -14.9999 -9.3580 -9.3503 -9.1156 -9.1077 -9.0478 -9.0411 -0.9715 -0.9694 -0.5411 -0.5383 -0.4521 -0.4484 0.9894 0.9917 8.0919 8.0941 8.2402 8.2418 10.1365 10.1379 11.4528 11.4536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.2845 ( 1824 PWs) bands (ev): -25.7298 -25.7298 -14.9860 -14.9859 -9.4105 -9.4022 -9.1562 -9.1467 -9.0411 -9.0348 -1.2714 -1.2697 -0.6197 -0.6176 -0.4503 -0.4481 1.2867 1.2884 8.5135 8.5153 8.8527 8.8530 10.1944 10.1960 11.1557 11.1577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430 0.4298 ( 1818 PWs) bands (ev): -25.7213 -25.7213 -14.9758 -14.9757 -9.4681 -9.4619 -9.1712 -9.1632 -9.0292 -9.0240 -1.5125 -1.5113 -0.6239 -0.6217 -0.4438 -0.4417 1.4420 1.4438 8.7500 8.7510 9.3610 9.3629 10.3992 10.3998 11.1404 11.1416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.4416 ( 1811 PWs) bands (ev): -25.7212 -25.7212 -14.9770 -14.9769 -9.4659 -9.4615 -9.1698 -9.1637 -9.0283 -9.0229 -1.5006 -1.4999 -0.6362 -0.6335 -0.4432 -0.4408 1.4079 1.4105 8.5950 8.5960 9.4350 9.4386 10.8387 10.8410 11.3948 11.3972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.2963 ( 1816 PWs) bands (ev): -25.7296 -25.7296 -14.9887 -14.9887 -9.4057 -9.4008 -9.1527 -9.1477 -9.0396 -9.0326 -1.2319 -1.2300 -0.6600 -0.6554 -0.4484 -0.4453 1.2100 1.2133 8.2678 8.2691 8.9690 8.9708 10.8660 10.8679 11.6813 11.6823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1430-0.1511 ( 1821 PWs) bands (ev): -25.7401 -25.7401 -15.0022 -15.0021 -9.3548 -9.3484 -9.1107 -9.1087 -9.0477 -9.0406 -0.9213 -0.9157 -0.5918 -0.5832 -0.4469 -0.4429 0.9222 0.9257 7.9813 7.9829 8.2933 8.2938 10.3902 10.3921 11.9549 11.9577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860-0.0118 ( 1817 PWs) bands (ev): -25.7356 -25.7356 -15.0000 -14.9999 -9.3842 -9.3757 -9.1294 -9.1208 -9.0302 -9.0282 -1.2675 -1.2657 -0.5073 -0.5041 -0.3649 -0.3633 1.0951 1.0980 8.2429 8.2439 8.7428 8.7441 10.2845 10.2871 11.1364 11.1378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860 0.1334 ( 1822 PWs) bands (ev): -25.7312 -25.7312 -14.9895 -14.9894 -9.3977 -9.3879 -9.1554 -9.1450 -9.0457 -9.0423 -1.2470 -1.2456 -0.5921 -0.5877 -0.4518 -0.4481 1.2560 1.2586 8.4525 8.4538 8.9034 8.9052 10.0874 10.0890 10.9485 10.9511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860 0.2786 ( 1819 PWs) bands (ev): -25.7211 -25.7211 -14.9683 -14.9682 -9.4422 -9.4300 -9.2201 -9.2064 -9.0491 -9.0447 -1.2543 -1.2536 -0.8373 -0.8365 -0.4305 -0.4293 1.4491 1.4514 8.4887 8.4897 9.3962 9.3968 10.0403 10.0418 11.3779 11.3835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860 0.4239 ( 1805 PWs) bands (ev): -25.7128 -25.7128 -14.9524 -14.9523 -9.4953 -9.4852 -9.2536 -9.2422 -9.0418 -9.0379 -1.3698 -1.3684 -0.8850 -0.8841 -0.4061 -0.4052 1.5260 1.5284 8.2502 8.2507 9.8559 9.8588 10.4515 10.4523 11.3201 11.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860-0.4475 ( 1815 PWs) bands (ev): -25.7128 -25.7128 -14.9540 -14.9539 -9.4920 -9.4858 -9.2502 -9.2436 -9.0413 -9.0366 -1.3360 -1.3349 -0.9209 -0.9195 -0.4062 -0.4047 1.4848 1.4876 8.1626 8.1635 9.9234 9.9284 11.0059 11.0074 11.2891 11.2912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860-0.3022 ( 1813 PWs) bands (ev): -25.7208 -25.7208 -14.9717 -14.9717 -9.4349 -9.4301 -9.2120 -9.2104 -9.0479 -9.0419 -1.1399 -1.1372 -0.9586 -0.9542 -0.4296 -0.4274 1.3582 1.3611 8.2235 8.2250 9.5353 9.5393 11.1307 11.1341 11.6241 11.6280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2860-0.1570 ( 1813 PWs) bands (ev): -25.7309 -25.7309 -14.9922 -14.9921 -9.3934 -9.3860 -9.1508 -9.1468 -9.0450 -9.0399 -1.2043 -1.2023 -0.6389 -0.6340 -0.4460 -0.4421 1.1806 1.1834 8.2741 8.2760 8.9405 8.9414 10.5621 10.5631 11.6430 11.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290-0.0177 ( 1826 PWs) bands (ev): -25.7282 -25.7282 -14.9944 -14.9943 -9.4287 -9.4254 -9.1410 -9.1376 -9.0182 -9.0174 -1.5246 -1.5241 -0.5175 -0.5166 -0.3659 -0.3654 1.3062 1.3074 8.8140 8.8148 9.2454 9.2462 10.1410 10.1417 10.7956 10.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290 0.1275 ( 1820 PWs) bands (ev): -25.7238 -25.7238 -14.9820 -14.9819 -9.4408 -9.4350 -9.1743 -9.1676 -9.0354 -9.0343 -1.4591 -1.4586 -0.5962 -0.5923 -0.4488 -0.4452 1.4037 1.4051 8.7757 8.7766 9.2990 9.2996 10.2838 10.2851 10.8000 10.8017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290 0.2727 ( 1810 PWs) bands (ev): -25.7140 -25.7140 -14.9552 -14.9551 -9.4778 -9.4686 -9.2612 -9.2509 -9.0428 -9.0415 -1.3206 -1.3201 -0.9017 -0.9000 -0.4131 -0.4120 1.5184 1.5195 8.2631 8.2635 9.7436 9.7454 10.5437 10.5475 11.3579 11.3587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290 0.4180 ( 1805 PWs) bands (ev): -25.7060 -25.7060 -14.9340 -14.9340 -9.5238 -9.5169 -9.3152 -9.3077 -9.0384 -9.0372 -1.2813 -1.2809 -1.0415 -1.0411 -0.3730 -0.3728 1.5544 1.5555 7.8617 7.8618 10.0392 10.0406 10.6303 10.6318 11.1088 11.1096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290-0.4534 ( 1800 PWs) bands (ev): -25.7059 -25.7059 -14.9347 -14.9347 -9.5207 -9.5189 -9.3115 -9.3102 -9.0383 -9.0366 -1.2446 -1.2437 -1.0797 -1.0792 -0.3732 -0.3725 1.5359 1.5371 7.8415 7.8420 10.0792 10.0814 10.7850 10.7869 11.1088 11.1097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290-0.3081 ( 1815 PWs) bands (ev): -25.7139 -25.7139 -14.9568 -14.9568 -9.4738 -9.4698 -9.2569 -9.2532 -9.0425 -9.0401 -1.2776 -1.2771 -0.9473 -0.9459 -0.4127 -0.4111 1.4779 1.4790 8.1757 8.1767 9.8590 9.8618 11.0293 11.0313 11.2355 11.2398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4290-0.1629 ( 1811 PWs) bands (ev): -25.7237 -25.7237 -14.9832 -14.9832 -9.4386 -9.4345 -9.1721 -9.1687 -9.0349 -9.0331 -1.4455 -1.4450 -0.6126 -0.6090 -0.4461 -0.4424 1.3709 1.3718 8.6254 8.6271 9.4048 9.4061 10.4002 10.4015 11.2645 11.2668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066-0.0059 ( 1823 PWs) bands (ev): -25.7448 -25.7448 -15.0073 -15.0072 -9.3426 -9.3355 -9.0964 -9.0895 -9.0385 -9.0349 -0.8777 -0.8736 -0.4847 -0.4785 -0.3648 -0.3615 0.7643 0.7674 7.8259 7.8271 8.0338 8.0348 10.1625 10.1641 11.7352 11.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066 0.1393 ( 1825 PWs) bands (ev): -25.7403 -25.7403 -15.0001 -14.9999 -9.3580 -9.3503 -9.1156 -9.1077 -9.0478 -9.0411 -0.9715 -0.9694 -0.5411 -0.5383 -0.4521 -0.4484 0.9894 0.9917 8.0919 8.0941 8.2402 8.2418 10.1365 10.1379 11.4528 11.4536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066 0.2845 ( 1824 PWs) bands (ev): -25.7298 -25.7298 -14.9860 -14.9859 -9.4105 -9.4022 -9.1562 -9.1467 -9.0411 -9.0348 -1.2714 -1.2697 -0.6197 -0.6176 -0.4503 -0.4481 1.2867 1.2884 8.5135 8.5153 8.8527 8.8530 10.1944 10.1960 11.1557 11.1577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066 0.4298 ( 1818 PWs) bands (ev): -25.7213 -25.7213 -14.9758 -14.9757 -9.4681 -9.4619 -9.1712 -9.1632 -9.0292 -9.0240 -1.5125 -1.5113 -0.6239 -0.6217 -0.4438 -0.4417 1.4420 1.4438 8.7500 8.7510 9.3610 9.3629 10.3992 10.3998 11.1404 11.1416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066-0.4416 ( 1811 PWs) bands (ev): -25.7212 -25.7212 -14.9770 -14.9769 -9.4659 -9.4615 -9.1698 -9.1637 -9.0283 -9.0229 -1.5006 -1.4999 -0.6362 -0.6335 -0.4432 -0.4408 1.4079 1.4105 8.5950 8.5960 9.4350 9.4386 10.8387 10.8410 11.3949 11.3972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066-0.2963 ( 1816 PWs) bands (ev): -25.7296 -25.7296 -14.9887 -14.9887 -9.4057 -9.4008 -9.1527 -9.1477 -9.0396 -9.0326 -1.2319 -1.2300 -0.6600 -0.6554 -0.4484 -0.4453 1.2100 1.2133 8.2678 8.2691 8.9690 8.9708 10.8660 10.8679 11.6813 11.6824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0066-0.1511 ( 1821 PWs) bands (ev): -25.7401 -25.7401 -15.0022 -15.0021 -9.3548 -9.3484 -9.1107 -9.1087 -9.0477 -9.0406 -0.9213 -0.9157 -0.5918 -0.5832 -0.4469 -0.4429 0.9222 0.9257 7.9813 7.9829 8.2933 8.2938 10.3902 10.3921 11.9549 11.9577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364-0.0118 ( 1822 PWs) bands (ev): -25.7409 -25.7409 -15.0010 -15.0010 -9.3526 -9.3514 -9.1063 -9.1055 -9.0508 -9.0486 -0.9736 -0.9712 -0.5765 -0.5764 -0.3585 -0.3552 0.9378 0.9398 8.1299 8.1312 8.2333 8.2333 9.8784 9.8793 11.6428 11.6444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364 0.1334 ( 1832 PWs) bands (ev): -25.7365 -25.7365 -14.9927 -14.9926 -9.3654 -9.3632 -9.1196 -9.1195 -9.0670 -9.0651 -1.0160 -1.0156 -0.5803 -0.5803 -0.5291 -0.5285 1.1452 1.1463 8.3858 8.3859 8.4515 8.4516 9.9515 9.9521 11.2206 11.2213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364 0.2786 ( 1817 PWs) bands (ev): -25.7262 -25.7262 -14.9770 -14.9769 -9.4136 -9.4093 -9.1607 -9.1577 -9.0671 -9.0660 -1.2460 -1.2446 -0.6358 -0.6343 -0.5828 -0.5828 1.3864 1.3874 8.8591 8.8593 8.9313 8.9326 10.2202 10.2206 10.6164 10.6173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364 0.4239 ( 1823 PWs) bands (ev): -25.7178 -25.7178 -14.9660 -14.9658 -9.4695 -9.4667 -9.1776 -9.1753 -9.0581 -9.0577 -1.4699 -1.4687 -0.6196 -0.6189 -0.5847 -0.5846 1.4884 1.4900 9.1135 9.1138 9.1700 9.1716 10.4758 10.4771 10.8204 10.8207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364-0.4475 ( 1818 PWs) bands (ev): -25.7176 -25.7176 -14.9677 -14.9676 -9.4666 -9.4664 -9.1765 -9.1761 -9.0574 -9.0572 -1.4518 -1.4514 -0.6387 -0.6379 -0.5828 -0.5826 1.4451 1.4476 8.8437 8.8439 9.2205 9.2213 11.1436 11.1451 11.4123 11.4130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364-0.3022 ( 1816 PWs) bands (ev): -25.7257 -25.7257 -14.9810 -14.9810 -9.4097 -9.4064 -9.1594 -9.1569 -9.0664 -9.0652 -1.1869 -1.1851 -0.6953 -0.6919 -0.5785 -0.5783 1.2863 1.2891 8.4825 8.4826 8.9900 8.9908 10.9868 10.9872 11.9015 11.9043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1364-0.1570 ( 1813 PWs) bands (ev): -25.7361 -25.7361 -14.9958 -14.9958 -9.3638 -9.3602 -9.1157 -9.1152 -9.0704 -9.0658 -0.9664 -0.9620 -0.5808 -0.5762 -0.5674 -0.5663 1.0543 1.0569 8.2529 8.2530 8.4467 8.4485 10.1909 10.1919 11.9583 11.9606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794-0.0177 ( 1817 PWs) bands (ev): -25.7318 -25.7318 -14.9901 -14.9900 -9.3937 -9.3911 -9.1445 -9.1410 -9.0532 -9.0471 -1.2450 -1.2432 -0.6412 -0.6384 -0.3499 -0.3473 1.1983 1.2000 8.5298 8.5317 8.9042 8.9048 9.7273 9.7281 11.2229 11.2239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794 0.1275 ( 1825 PWs) bands (ev): -25.7276 -25.7276 -14.9800 -14.9799 -9.4021 -9.3976 -9.1562 -9.1510 -9.0789 -9.0744 -1.2199 -1.2185 -0.6453 -0.6426 -0.5425 -0.5403 1.3431 1.3447 8.7738 8.7757 9.0679 9.0702 9.8852 9.8878 10.6995 10.7002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794 0.2727 ( 1821 PWs) bands (ev): -25.7176 -25.7176 -14.9595 -14.9594 -9.4388 -9.4313 -9.2097 -9.2012 -9.0897 -9.0872 -1.2276 -1.2273 -0.8517 -0.8499 -0.5966 -0.5951 1.5141 1.5155 8.8790 8.8804 9.4898 9.4906 10.1102 10.1118 10.9096 10.9158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794 0.4180 ( 1816 PWs) bands (ev): -25.7094 -25.7094 -14.9440 -14.9439 -9.4887 -9.4821 -9.2414 -9.2344 -9.0835 -9.0816 -1.3647 -1.3636 -0.8922 -0.8903 -0.5806 -0.5791 1.5823 1.5838 8.6584 8.6597 9.7158 9.7183 10.5678 10.5689 11.1662 11.1697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794-0.4534 ( 1817 PWs) bands (ev): -25.7092 -25.7092 -14.9453 -14.9452 -9.4875 -9.4828 -9.2405 -9.2367 -9.0842 -9.0817 -1.3369 -1.3362 -0.9184 -0.9164 -0.5837 -0.5818 1.5650 1.5668 8.5397 8.5408 9.6708 9.6747 11.0812 11.0826 11.4435 11.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794-0.3081 ( 1812 PWs) bands (ev): -25.7171 -25.7171 -14.9623 -14.9622 -9.4370 -9.4325 -9.2074 -9.2065 -9.0912 -9.0870 -1.1295 -1.1265 -0.9527 -0.9475 -0.5971 -0.5939 1.4701 1.4718 8.5373 8.5382 9.4409 9.4450 10.9277 10.9313 11.4727 11.4755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2794-0.1629 ( 1815 PWs) bands (ev): -25.7272 -25.7272 -14.9822 -14.9822 -9.4019 -9.3982 -9.1569 -9.1530 -9.0805 -9.0727 -1.1848 -1.1826 -0.6833 -0.6753 -0.5377 -0.5304 1.2987 1.3003 8.5447 8.5465 9.0332 9.0356 10.0747 10.0767 11.6555 11.6570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224-0.0236 ( 1817 PWs) bands (ev): -25.7244 -25.7244 -14.9827 -14.9827 -9.4408 -9.4351 -9.1665 -9.1579 -9.0466 -9.0369 -1.4588 -1.4577 -0.6503 -0.6477 -0.3461 -0.3436 1.3488 1.3497 8.7686 8.7708 9.4030 9.4043 10.0011 10.0034 10.9433 10.9459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224 0.1216 ( 1825 PWs) bands (ev): -25.7203 -25.7203 -14.9717 -14.9717 -9.4465 -9.4394 -9.1800 -9.1708 -9.0763 -9.0654 -1.4124 -1.4111 -0.6357 -0.6324 -0.5443 -0.5411 1.4361 1.4369 9.0892 9.0919 9.2078 9.2107 10.2824 10.2837 10.6781 10.6800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224 0.2668 ( 1819 PWs) bands (ev): -25.7105 -25.7105 -14.9467 -14.9466 -9.4742 -9.4647 -9.2497 -9.2403 -9.0896 -9.0819 -1.3103 -1.3088 -0.9120 -0.9105 -0.5858 -0.5849 1.5714 1.5720 8.6503 8.6511 9.7015 9.7034 10.6375 10.6397 11.1211 11.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224 0.4121 ( 1814 PWs) bands (ev): -25.7026 -25.7026 -14.9264 -14.9263 -9.5158 -9.5074 -9.3012 -9.2937 -9.0834 -9.0781 -1.3056 -1.3044 -1.0623 -1.0603 -0.5658 -0.5648 1.6475 1.6480 8.2607 8.2618 9.9841 9.9846 10.7266 10.7281 11.2560 11.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224-0.4593 ( 1807 PWs) bands (ev): -25.7024 -25.7024 -14.9264 -14.9263 -9.5160 -9.5104 -9.3007 -9.2981 -9.0840 -9.0790 -1.2808 -1.2799 -1.0888 -1.0866 -0.5653 -0.5636 1.6686 1.6693 8.1983 8.1992 9.9807 9.9837 10.8342 10.8366 11.2186 11.2227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224-0.3141 ( 1804 PWs) bands (ev): -25.7102 -25.7102 -14.9467 -14.9466 -9.4757 -9.4707 -9.2521 -9.2493 -9.0893 -9.0828 -1.2651 -1.2643 -0.9717 -0.9685 -0.5728 -0.5697 1.6132 1.6140 8.4333 8.4340 9.7698 9.7738 10.9410 10.9456 11.0388 11.0420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4224-0.1688 ( 1816 PWs) bands (ev): -25.7200 -25.7200 -14.9717 -14.9717 -9.4486 -9.4434 -9.1863 -9.1787 -9.0735 -9.0639 -1.3914 -1.3905 -0.7029 -0.6972 -0.4980 -0.4923 1.4638 1.4646 8.6924 8.6945 9.4364 9.4390 10.2791 10.2824 11.2862 11.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357 0.0118 ( 1814 PWs) bands (ev): -25.7243 -25.7243 -14.9844 -14.9843 -9.4422 -9.4292 -9.1692 -9.1536 -9.0458 -9.0360 -1.4483 -1.4473 -0.6631 -0.6606 -0.3489 -0.3462 1.3240 1.3263 8.5864 8.5883 9.4733 9.4760 10.4800 10.4818 11.0224 11.0264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357 0.1570 ( 1830 PWs) bands (ev): -25.7201 -25.7201 -14.9740 -14.9739 -9.4469 -9.4344 -9.1811 -9.1687 -9.0755 -9.0653 -1.3939 -1.3926 -0.6545 -0.6523 -0.5463 -0.5440 1.4010 1.4028 8.8814 8.8844 9.1814 9.1829 10.7631 10.7646 11.2937 11.2974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357 0.3022 ( 1813 PWs) bands (ev): -25.7103 -25.7103 -14.9483 -14.9482 -9.4741 -9.4640 -9.2492 -9.2423 -9.0900 -9.0815 -1.2738 -1.2724 -0.9453 -0.9447 -0.5902 -0.5896 1.5602 1.5619 8.5173 8.5186 9.7171 9.7196 11.0853 11.0888 11.3374 11.3428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357 0.4475 ( 1800 PWs) bands (ev): -25.7024 -25.7024 -14.9266 -14.9266 -9.5166 -9.5103 -9.3015 -9.2981 -9.0842 -9.0776 -1.2742 -1.2729 -1.0899 -1.0885 -0.5680 -0.5675 1.6742 1.6758 8.1615 8.1630 10.0957 10.0981 10.7539 10.7549 11.1744 11.1804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357-0.4239 ( 1799 PWs) bands (ev): -25.7024 -25.7024 -14.9256 -14.9255 -9.5187 -9.5128 -9.3036 -9.3010 -9.0849 -9.0787 -1.3021 -1.3010 -1.0603 -1.0585 -0.5683 -0.5672 1.7164 1.7179 8.1505 8.1518 10.0360 10.0382 10.6511 10.6531 11.0813 11.0871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357-0.2786 ( 1808 PWs) bands (ev): -25.7102 -25.7102 -14.9460 -14.9459 -9.4791 -9.4702 -9.2558 -9.2491 -9.0902 -9.0825 -1.2969 -1.2960 -0.9305 -0.9271 -0.5799 -0.5770 1.6508 1.6525 8.4768 8.4776 9.6870 9.6906 10.6765 10.6808 10.9900 10.9911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4357-0.1334 ( 1807 PWs) bands (ev): -25.7199 -25.7199 -14.9721 -14.9720 -9.4510 -9.4396 -9.1887 -9.1760 -9.0734 -9.0635 -1.3931 -1.3923 -0.7055 -0.6999 -0.4968 -0.4912 1.4711 1.4732 8.6816 8.6831 9.4163 9.4200 10.4869 10.4904 11.0420 11.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927 0.0059 ( 1813 PWs) bands (ev): -25.7315 -25.7315 -14.9939 -14.9937 -9.3964 -9.3775 -9.1512 -9.1295 -9.0533 -9.0452 -1.2100 -1.2076 -0.6822 -0.6783 -0.3562 -0.3529 1.1451 1.1487 8.2320 8.2332 8.9538 8.9551 10.7411 10.7453 11.3795 11.3810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927 0.1511 ( 1812 PWs) bands (ev): -25.7271 -25.7271 -14.9850 -14.9848 -9.4031 -9.3867 -9.1572 -9.1447 -9.0802 -9.0735 -1.1603 -1.1581 -0.7088 -0.7061 -0.5422 -0.5410 1.2626 1.2659 8.4916 8.4943 8.9350 8.9364 10.8565 10.8597 11.7223 11.7242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927 0.2963 ( 1813 PWs) bands (ev): -25.7171 -25.7171 -14.9630 -14.9629 -9.4395 -9.4303 -9.2085 -9.2055 -9.0941 -9.0820 -1.1202 -1.1175 -0.9576 -0.9525 -0.6023 -0.6002 1.4847 1.4878 8.5052 8.5076 9.4855 9.4886 10.8447 10.8482 11.5672 11.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927 0.4416 ( 1804 PWs) bands (ev): -25.7090 -25.7090 -14.9445 -14.9444 -9.4923 -9.4876 -9.2477 -9.2422 -9.0860 -9.0760 -1.3175 -1.3164 -0.9379 -0.9359 -0.5791 -0.5773 1.6381 1.6409 8.3572 8.3595 9.9052 9.9101 10.8780 10.8817 11.0927 11.0944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927-0.4298 ( 1803 PWs) bands (ev): -25.7091 -25.7091 -14.9435 -14.9433 -9.4949 -9.4879 -9.2504 -9.2426 -9.0866 -9.0770 -1.3431 -1.3417 -0.9039 -0.9032 -0.5842 -0.5831 1.6702 1.6728 8.4062 8.4084 9.8106 9.8124 10.6516 10.6534 11.0169 11.0202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927-0.2845 ( 1812 PWs) bands (ev): -25.7172 -25.7172 -14.9608 -14.9606 -9.4444 -9.4332 -9.2152 -9.2060 -9.0949 -9.0832 -1.2096 -1.2083 -0.8481 -0.8459 -0.6151 -0.6129 1.5541 1.5568 8.6525 8.6548 9.3596 9.3611 10.2775 10.2794 11.2908 11.2919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2927-0.1393 ( 1813 PWs) bands (ev): -25.7271 -25.7271 -14.9832 -14.9831 -9.4067 -9.3905 -9.1622 -9.1461 -9.0821 -9.0713 -1.1880 -1.1858 -0.6965 -0.6887 -0.5301 -0.5231 1.3176 1.3208 8.4877 8.4889 9.0294 9.0315 10.3718 10.3751 11.3609 11.3638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496 0.0000 ( 1821 PWs) bands (ev): -25.7407 -25.7407 -15.0040 -15.0039 -9.3555 -9.3399 -9.1103 -9.0920 -9.0560 -9.0476 -0.9266 -0.9205 -0.6316 -0.6232 -0.3635 -0.3590 0.8946 0.8987 7.9350 7.9359 8.2961 8.2975 10.4384 10.4413 11.9124 11.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496 0.1452 ( 1813 PWs) bands (ev): -25.7361 -25.7361 -14.9966 -14.9964 -9.3676 -9.3547 -9.1178 -9.1080 -9.0773 -9.0625 -0.9646 -0.9600 -0.6306 -0.6233 -0.5330 -0.5286 1.0734 1.0769 8.2112 8.2143 8.4320 8.4344 10.4131 10.4152 11.8579 11.8594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496 0.2904 ( 1813 PWs) bands (ev): -25.7258 -25.7258 -14.9798 -14.9797 -9.4162 -9.4078 -9.1657 -9.1553 -9.0731 -9.0582 -1.2084 -1.2065 -0.6697 -0.6615 -0.5898 -0.5826 1.3558 1.3588 8.5013 8.5042 9.0286 9.0311 10.4153 10.4173 11.6312 11.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496 0.4357 ( 1812 PWs) bands (ev): -25.7175 -25.7175 -14.9663 -14.9662 -9.4751 -9.4688 -9.1893 -9.1788 -9.0604 -9.0489 -1.4435 -1.4423 -0.6807 -0.6760 -0.5511 -0.5465 1.5291 1.5318 8.6215 8.6240 9.4618 9.4650 10.6705 10.6740 11.3005 11.3027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496-0.4357 ( 1812 PWs) bands (ev): -25.7175 -25.7175 -14.9663 -14.9662 -9.4751 -9.4688 -9.1893 -9.1788 -9.0604 -9.0489 -1.4435 -1.4423 -0.6807 -0.6760 -0.5511 -0.5465 1.5291 1.5318 8.6215 8.6240 9.4618 9.4650 10.6705 10.6740 11.3005 11.3028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496-0.2904 ( 1813 PWs) bands (ev): -25.7258 -25.7258 -14.9798 -14.9797 -9.4162 -9.4078 -9.1657 -9.1553 -9.0731 -9.0582 -1.2084 -1.2065 -0.6697 -0.6615 -0.5898 -0.5826 1.3558 1.3588 8.5013 8.5042 9.0286 9.0311 10.4153 10.4173 11.6312 11.6344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1496-0.1452 ( 1813 PWs) bands (ev): -25.7361 -25.7361 -14.9966 -14.9964 -9.3676 -9.3547 -9.1178 -9.1080 -9.0773 -9.0625 -0.9646 -0.9600 -0.6306 -0.6233 -0.5330 -0.5286 1.0734 1.0769 8.2112 8.2143 8.4320 8.4344 10.4131 10.4152 11.8579 11.8594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133-0.0118 ( 1817 PWs) bands (ev): -25.7356 -25.7356 -15.0000 -14.9999 -9.3842 -9.3757 -9.1294 -9.1208 -9.0302 -9.0282 -1.2675 -1.2657 -0.5073 -0.5041 -0.3649 -0.3633 1.0951 1.0980 8.2429 8.2439 8.7428 8.7441 10.2845 10.2871 11.1364 11.1378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133 0.1334 ( 1822 PWs) bands (ev): -25.7312 -25.7312 -14.9895 -14.9894 -9.3977 -9.3879 -9.1554 -9.1450 -9.0457 -9.0423 -1.2470 -1.2456 -0.5921 -0.5877 -0.4518 -0.4481 1.2560 1.2586 8.4525 8.4538 8.9034 8.9052 10.0874 10.0890 10.9485 10.9511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133 0.2786 ( 1819 PWs) bands (ev): -25.7211 -25.7211 -14.9683 -14.9682 -9.4422 -9.4300 -9.2201 -9.2064 -9.0491 -9.0447 -1.2543 -1.2536 -0.8373 -0.8365 -0.4305 -0.4293 1.4491 1.4514 8.4887 8.4897 9.3962 9.3968 10.0403 10.0418 11.3780 11.3834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133 0.4239 ( 1805 PWs) bands (ev): -25.7128 -25.7128 -14.9524 -14.9523 -9.4953 -9.4852 -9.2536 -9.2422 -9.0418 -9.0379 -1.3698 -1.3684 -0.8850 -0.8841 -0.4061 -0.4052 1.5260 1.5284 8.2502 8.2507 9.8559 9.8588 10.4515 10.4523 11.3201 11.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133-0.4475 ( 1815 PWs) bands (ev): -25.7128 -25.7128 -14.9540 -14.9539 -9.4920 -9.4858 -9.2502 -9.2436 -9.0413 -9.0366 -1.3360 -1.3349 -0.9209 -0.9195 -0.4062 -0.4047 1.4848 1.4876 8.1626 8.1635 9.9234 9.9284 11.0059 11.0074 11.2891 11.2913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133-0.3022 ( 1813 PWs) bands (ev): -25.7208 -25.7208 -14.9717 -14.9717 -9.4349 -9.4301 -9.2120 -9.2104 -9.0479 -9.0419 -1.1399 -1.1372 -0.9586 -0.9542 -0.4296 -0.4274 1.3582 1.3611 8.2235 8.2250 9.5353 9.5393 11.1307 11.1341 11.6241 11.6280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0133-0.1570 ( 1813 PWs) bands (ev): -25.7309 -25.7309 -14.9922 -14.9921 -9.3934 -9.3860 -9.1508 -9.1468 -9.0450 -9.0399 -1.2043 -1.2023 -0.6389 -0.6340 -0.4460 -0.4421 1.1806 1.1834 8.2741 8.2760 8.9405 8.9414 10.5621 10.5631 11.6430 11.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297-0.0177 ( 1817 PWs) bands (ev): -25.7318 -25.7318 -14.9901 -14.9900 -9.3937 -9.3911 -9.1445 -9.1410 -9.0532 -9.0471 -1.2450 -1.2432 -0.6412 -0.6384 -0.3499 -0.3473 1.1983 1.2000 8.5298 8.5317 8.9042 8.9048 9.7273 9.7281 11.2229 11.2239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297 0.1275 ( 1825 PWs) bands (ev): -25.7276 -25.7276 -14.9800 -14.9799 -9.4021 -9.3976 -9.1562 -9.1510 -9.0789 -9.0744 -1.2199 -1.2185 -0.6453 -0.6426 -0.5425 -0.5403 1.3431 1.3447 8.7738 8.7757 9.0679 9.0702 9.8852 9.8878 10.6995 10.7002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297 0.2727 ( 1821 PWs) bands (ev): -25.7176 -25.7176 -14.9595 -14.9594 -9.4388 -9.4313 -9.2097 -9.2012 -9.0897 -9.0872 -1.2276 -1.2273 -0.8517 -0.8499 -0.5966 -0.5951 1.5141 1.5155 8.8790 8.8804 9.4898 9.4906 10.1102 10.1118 10.9096 10.9158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297 0.4180 ( 1816 PWs) bands (ev): -25.7094 -25.7094 -14.9440 -14.9439 -9.4887 -9.4821 -9.2414 -9.2344 -9.0835 -9.0816 -1.3647 -1.3636 -0.8922 -0.8903 -0.5806 -0.5791 1.5823 1.5838 8.6584 8.6597 9.7158 9.7183 10.5678 10.5689 11.1662 11.1697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297-0.4534 ( 1817 PWs) bands (ev): -25.7092 -25.7092 -14.9453 -14.9452 -9.4875 -9.4828 -9.2405 -9.2367 -9.0842 -9.0817 -1.3369 -1.3362 -0.9184 -0.9164 -0.5837 -0.5818 1.5650 1.5668 8.5397 8.5408 9.6708 9.6747 11.0812 11.0826 11.4435 11.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297-0.3081 ( 1812 PWs) bands (ev): -25.7171 -25.7171 -14.9623 -14.9622 -9.4370 -9.4325 -9.2074 -9.2065 -9.0912 -9.0870 -1.1295 -1.1265 -0.9527 -0.9475 -0.5971 -0.5939 1.4701 1.4718 8.5373 8.5382 9.4409 9.4450 10.9277 10.9313 11.4727 11.4755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1297-0.1629 ( 1815 PWs) bands (ev): -25.7272 -25.7272 -14.9822 -14.9822 -9.4019 -9.3982 -9.1569 -9.1530 -9.0805 -9.0727 -1.1848 -1.1826 -0.6833 -0.6753 -0.5377 -0.5304 1.2987 1.3003 8.5447 8.5465 9.0332 9.0356 10.0747 10.0767 11.6555 11.6569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727-0.0236 ( 1818 PWs) bands (ev): -25.7231 -25.7231 -14.9714 -14.9714 -9.4290 -9.4257 -9.2002 -9.1987 -9.0644 -9.0589 -1.2378 -1.2360 -0.8478 -0.8478 -0.3226 -0.3212 1.3309 1.3320 8.5641 8.5641 9.4165 9.4167 9.6923 9.6927 11.6395 11.7572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727 0.1216 ( 1831 PWs) bands (ev): -25.7190 -25.7190 -14.9620 -14.9619 -9.4288 -9.4258 -9.1921 -9.1905 -9.1075 -9.1024 -1.2080 -1.2059 -0.8583 -0.8583 -0.5470 -0.5455 1.4539 1.4551 8.9163 8.9174 9.5471 9.5475 9.8603 9.8617 11.1756 11.1773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727 0.2668 ( 1812 PWs) bands (ev): -25.7093 -25.7093 -14.9410 -14.9409 -9.4484 -9.4451 -9.2016 -9.2005 -9.1629 -9.1600 -1.2009 -1.1996 -0.8815 -0.8813 -0.8698 -0.8698 1.6332 1.6341 9.4979 9.4984 9.5566 9.5571 10.2397 10.2471 10.9621 10.9631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727 0.4121 ( 1817 PWs) bands (ev): -25.7013 -25.7013 -14.9243 -14.9243 -9.4887 -9.4849 -9.2388 -9.2350 -9.1563 -9.1556 -1.3473 -1.3473 -0.9262 -0.9250 -0.8920 -0.8917 1.7323 1.7330 9.4123 9.4124 9.4475 9.4485 10.8803 10.8848 11.0589 11.0601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727-0.4593 ( 1812 PWs) bands (ev): -25.7011 -25.7011 -14.9247 -14.9246 -9.4909 -9.4858 -9.2411 -9.2362 -9.1587 -9.1578 -1.3348 -1.3345 -0.9408 -0.9402 -0.8897 -0.8895 1.7539 1.7546 9.2872 9.2877 9.3148 9.3156 11.2402 11.2443 11.2974 11.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727-0.3141 ( 1811 PWs) bands (ev): -25.7088 -25.7088 -14.9417 -14.9417 -9.4540 -9.4479 -9.2072 -9.2052 -9.1673 -9.1625 -1.1656 -1.1636 -0.9122 -0.9108 -0.8721 -0.8718 1.6734 1.6740 9.1464 9.1465 9.2520 9.2522 10.7986 10.8005 11.4604 11.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2727-0.1688 ( 1810 PWs) bands (ev): -25.7186 -25.7186 -14.9625 -14.9624 -9.4333 -9.4286 -9.1977 -9.1957 -9.1097 -9.1024 -1.1971 -1.1953 -0.8538 -0.8538 -0.5551 -0.5541 1.4771 1.4777 8.7338 8.7348 9.3010 9.3011 10.0815 10.0818 11.6792 11.6794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158-0.0295 ( 1817 PWs) bands (ev): -25.7160 -25.7160 -14.9581 -14.9581 -9.4731 -9.4641 -9.2431 -9.2332 -9.0617 -9.0544 -1.3178 -1.3164 -0.9009 -0.8993 -0.3039 -0.3025 1.3873 1.3884 8.2903 8.2916 9.8766 9.8787 10.2651 10.2669 11.4641 11.4662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158 0.1157 ( 1829 PWs) bands (ev): -25.7119 -25.7119 -14.9488 -14.9488 -9.4694 -9.4608 -9.2319 -9.2224 -9.1081 -9.0985 -1.3051 -1.3033 -0.9042 -0.9027 -0.5376 -0.5360 1.5007 1.5017 8.6852 8.6877 9.7567 9.7586 10.4749 10.4765 11.2228 11.2240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158 0.2609 ( 1812 PWs) bands (ev): -25.7024 -25.7024 -14.9266 -14.9266 -9.4775 -9.4693 -9.2347 -9.2279 -9.1771 -9.1638 -1.2894 -1.2873 -0.9648 -0.9586 -0.8871 -0.8813 1.7105 1.7111 9.4245 9.4267 9.4720 9.4772 10.8935 10.9002 11.1842 11.1912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158 0.4062 ( 1809 PWs) bands (ev): -25.6946 -25.6946 -14.9083 -14.9082 -9.5054 -9.4973 -9.2731 -9.2693 -9.1736 -9.1660 -1.3660 -1.3643 -1.1055 -1.1021 -0.9187 -0.9163 1.8519 1.8524 9.1459 9.1479 9.8880 9.8887 11.0627 11.0647 11.2733 11.2826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158-0.4652 ( 1812 PWs) bands (ev): -25.6945 -25.6945 -14.9077 -14.9077 -9.5079 -9.5004 -9.2756 -9.2733 -9.1749 -9.1679 -1.3669 -1.3654 -1.1103 -1.1071 -0.9103 -0.9077 1.8956 1.8962 9.0387 9.0415 9.8460 9.8498 10.9509 10.9549 11.4230 11.4308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158-0.3200 ( 1806 PWs) bands (ev): -25.7020 -25.7020 -14.9254 -14.9253 -9.4835 -9.4762 -9.2451 -9.2399 -9.1752 -9.1645 -1.2795 -1.2782 -1.0143 -1.0094 -0.8396 -0.8352 1.8034 1.8041 8.9479 8.9496 9.6829 9.6867 10.8178 10.8222 11.2689 11.2738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4158-0.1747 ( 1806 PWs) bands (ev): -25.7116 -25.7116 -14.9477 -14.9477 -9.4743 -9.4662 -9.2402 -9.2312 -9.1073 -9.0989 -1.2947 -1.2935 -0.9225 -0.9200 -0.5265 -0.5243 1.5716 1.5725 8.4939 8.4949 9.7602 9.7619 10.5441 10.5459 11.2304 11.2315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423 0.0059 ( 1813 PWs) bands (ev): -25.7158 -25.7158 -14.9603 -14.9602 -9.4756 -9.4556 -9.2482 -9.2257 -9.0618 -9.0528 -1.2839 -1.2828 -0.9386 -0.9369 -0.3074 -0.3056 1.3563 1.3588 8.1869 8.1885 10.0414 10.0458 10.6982 10.7017 11.3831 11.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423 0.1511 ( 1813 PWs) bands (ev): -25.7117 -25.7117 -14.9506 -14.9505 -9.4728 -9.4547 -9.2378 -9.2172 -9.1094 -9.0983 -1.2771 -1.2756 -0.9333 -0.9316 -0.5406 -0.5388 1.4907 1.4928 8.5691 8.5714 9.7238 9.7261 10.9418 10.9445 11.5715 11.5786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423 0.2963 ( 1817 PWs) bands (ev): -25.7022 -25.7022 -14.9274 -14.9273 -9.4819 -9.4680 -9.2391 -9.2279 -9.1792 -9.1648 -1.2732 -1.2714 -0.9804 -0.9761 -0.8846 -0.8807 1.7372 1.7389 9.2432 9.2484 9.4144 9.4169 11.1513 11.1557 11.4006 11.4068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423 0.4416 ( 1806 PWs) bands (ev): -25.6944 -25.6944 -14.9080 -14.9079 -9.5100 -9.4990 -9.2799 -9.2711 -9.1755 -9.1645 -1.3576 -1.3559 -1.1157 -1.1130 -0.9102 -0.9087 1.9013 1.9028 8.9629 8.9656 9.9927 9.9937 10.7898 10.7917 11.4527 11.4639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423-0.4298 ( 1793 PWs) bands (ev): -25.6943 -25.6943 -14.9072 -14.9072 -9.5114 -9.5016 -9.2810 -9.2752 -9.1755 -9.1651 -1.3695 -1.3679 -1.1055 -1.1024 -0.9059 -0.9038 1.9345 1.9360 8.9369 8.9401 9.9731 9.9756 10.6413 10.6446 11.4825 11.4892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423-0.2845 ( 1795 PWs) bands (ev): -25.7020 -25.7020 -14.9257 -14.9257 -9.4858 -9.4737 -9.2465 -9.2396 -9.1749 -9.1627 -1.2777 -1.2767 -1.0168 -1.0114 -0.8383 -0.8338 1.8097 1.8114 8.9629 8.9655 9.6911 9.6949 10.6850 10.6876 11.2670 11.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4423-0.1393 ( 1806 PWs) bands (ev): -25.7115 -25.7115 -14.9493 -14.9492 -9.4764 -9.4592 -9.2437 -9.2240 -9.1077 -9.0974 -1.2670 -1.2662 -0.9598 -0.9570 -0.5230 -0.5204 1.5484 1.5506 8.4433 8.4445 9.9073 9.9111 10.8453 10.8485 11.0381 11.0400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993 0.0000 ( 1818 PWs) bands (ev): -25.7228 -25.7228 -14.9762 -14.9761 -9.4335 -9.4072 -9.2121 -9.1818 -9.0653 -9.0554 -1.1391 -1.1356 -0.9577 -0.9540 -0.3304 -0.3280 1.2639 1.2675 8.2103 8.2118 9.5946 9.5983 10.9604 10.9667 11.3975 11.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993 0.1452 ( 1806 PWs) bands (ev): -25.7184 -25.7184 -14.9659 -14.9658 -9.4361 -9.4135 -9.2049 -9.1785 -9.1117 -9.1006 -1.1151 -1.1113 -0.9606 -0.9561 -0.5480 -0.5454 1.4283 1.4314 8.5401 8.5417 9.4777 9.4809 10.8388 10.8435 11.3513 11.3535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993 0.2904 ( 1804 PWs) bands (ev): -25.7087 -25.7087 -14.9426 -14.9425 -9.4580 -9.4439 -9.2099 -9.2052 -9.1714 -9.1534 -1.1564 -1.1549 -0.9304 -0.9260 -0.8652 -0.8619 1.6888 1.6914 9.0536 9.0596 9.3891 9.3934 10.6093 10.6104 11.3508 11.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993 0.4357 ( 1799 PWs) bands (ev): -25.7009 -25.7009 -14.9237 -14.9236 -9.4982 -9.4901 -9.2544 -9.2440 -9.1612 -9.1457 -1.3213 -1.3205 -0.9845 -0.9836 -0.8492 -0.8473 1.8417 1.8439 8.7946 8.7982 9.8686 9.8701 10.5762 10.5788 11.3362 11.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993-0.4357 ( 1799 PWs) bands (ev): -25.7009 -25.7009 -14.9237 -14.9236 -9.4982 -9.4901 -9.2544 -9.2440 -9.1612 -9.1457 -1.3213 -1.3205 -0.9845 -0.9836 -0.8492 -0.8473 1.8417 1.8439 8.7946 8.7982 9.8686 9.8701 10.5762 10.5788 11.3362 11.3400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993-0.2904 ( 1804 PWs) bands (ev): -25.7087 -25.7087 -14.9426 -14.9425 -9.4580 -9.4439 -9.2099 -9.2052 -9.1714 -9.1534 -1.1564 -1.1549 -0.9304 -0.9260 -0.8652 -0.8619 1.6888 1.6914 9.0536 9.0596 9.3891 9.3934 10.6093 10.6104 11.3508 11.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2993-0.1452 ( 1806 PWs) bands (ev): -25.7184 -25.7184 -14.9659 -14.9658 -9.4361 -9.4135 -9.2049 -9.1785 -9.1117 -9.1006 -1.1151 -1.1113 -0.9606 -0.9561 -0.5480 -0.5454 1.4283 1.4314 8.5401 8.5417 9.4777 9.4809 10.8388 10.8435 11.3513 11.3535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563-0.0059 ( 1813 PWs) bands (ev): -25.7315 -25.7315 -14.9939 -14.9937 -9.3964 -9.3775 -9.1512 -9.1295 -9.0533 -9.0452 -1.2100 -1.2076 -0.6822 -0.6783 -0.3562 -0.3529 1.1451 1.1487 8.2320 8.2332 8.9538 8.9551 10.7411 10.7453 11.3795 11.3810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563 0.1393 ( 1813 PWs) bands (ev): -25.7271 -25.7271 -14.9832 -14.9831 -9.4067 -9.3905 -9.1622 -9.1461 -9.0821 -9.0713 -1.1880 -1.1858 -0.6965 -0.6887 -0.5301 -0.5231 1.3176 1.3208 8.4877 8.4889 9.0294 9.0315 10.3718 10.3751 11.3609 11.3638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563 0.2845 ( 1812 PWs) bands (ev): -25.7172 -25.7172 -14.9608 -14.9606 -9.4444 -9.4332 -9.2152 -9.2060 -9.0949 -9.0832 -1.2096 -1.2083 -0.8481 -0.8459 -0.6151 -0.6129 1.5541 1.5568 8.6525 8.6548 9.3596 9.3611 10.2775 10.2794 11.2908 11.2919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563 0.4298 ( 1803 PWs) bands (ev): -25.7091 -25.7091 -14.9435 -14.9433 -9.4949 -9.4879 -9.2504 -9.2426 -9.0866 -9.0770 -1.3431 -1.3417 -0.9039 -0.9032 -0.5842 -0.5831 1.6702 1.6728 8.4062 8.4084 9.8106 9.8124 10.6516 10.6534 11.0169 11.0202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563-0.4416 ( 1804 PWs) bands (ev): -25.7090 -25.7090 -14.9445 -14.9444 -9.4923 -9.4876 -9.2477 -9.2422 -9.0860 -9.0760 -1.3175 -1.3164 -0.9379 -0.9359 -0.5791 -0.5773 1.6381 1.6409 8.3572 8.3595 9.9052 9.9101 10.8780 10.8817 11.0927 11.0944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563-0.2963 ( 1813 PWs) bands (ev): -25.7171 -25.7171 -14.9630 -14.9629 -9.4395 -9.4303 -9.2085 -9.2055 -9.0941 -9.0820 -1.1202 -1.1175 -0.9576 -0.9525 -0.6023 -0.6002 1.4847 1.4878 8.5052 8.5076 9.4855 9.4886 10.8447 10.8482 11.5672 11.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1563-0.1511 ( 1812 PWs) bands (ev): -25.7271 -25.7271 -14.9850 -14.9848 -9.4031 -9.3867 -9.1572 -9.1447 -9.0802 -9.0735 -1.1603 -1.1581 -0.7088 -0.7061 -0.5422 -0.5410 1.2626 1.2659 8.4916 8.4943 8.9350 8.9364 10.8565 10.8597 11.7222 11.7242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199-0.0177 ( 1826 PWs) bands (ev): -25.7282 -25.7282 -14.9944 -14.9943 -9.4287 -9.4254 -9.1410 -9.1376 -9.0182 -9.0174 -1.5246 -1.5241 -0.5175 -0.5166 -0.3659 -0.3654 1.3062 1.3074 8.8140 8.8148 9.2454 9.2462 10.1410 10.1417 10.7956 10.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199 0.1275 ( 1820 PWs) bands (ev): -25.7238 -25.7238 -14.9820 -14.9819 -9.4408 -9.4350 -9.1743 -9.1676 -9.0354 -9.0343 -1.4591 -1.4586 -0.5962 -0.5923 -0.4488 -0.4452 1.4037 1.4051 8.7757 8.7766 9.2990 9.2996 10.2838 10.2851 10.8000 10.8017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199 0.2727 ( 1810 PWs) bands (ev): -25.7140 -25.7140 -14.9552 -14.9551 -9.4778 -9.4686 -9.2612 -9.2509 -9.0428 -9.0415 -1.3206 -1.3201 -0.9017 -0.9000 -0.4131 -0.4120 1.5184 1.5195 8.2631 8.2635 9.7436 9.7454 10.5437 10.5475 11.3579 11.3587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199 0.4180 ( 1805 PWs) bands (ev): -25.7060 -25.7060 -14.9340 -14.9340 -9.5238 -9.5169 -9.3152 -9.3077 -9.0384 -9.0372 -1.2813 -1.2809 -1.0415 -1.0411 -0.3730 -0.3728 1.5544 1.5555 7.8617 7.8618 10.0392 10.0406 10.6303 10.6318 11.1088 11.1096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199-0.4534 ( 1800 PWs) bands (ev): -25.7059 -25.7059 -14.9347 -14.9347 -9.5207 -9.5189 -9.3115 -9.3102 -9.0383 -9.0366 -1.2446 -1.2437 -1.0797 -1.0792 -0.3732 -0.3725 1.5359 1.5371 7.8415 7.8420 10.0792 10.0814 10.7850 10.7869 11.1088 11.1097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199-0.3081 ( 1815 PWs) bands (ev): -25.7139 -25.7139 -14.9568 -14.9568 -9.4738 -9.4698 -9.2569 -9.2532 -9.0425 -9.0401 -1.2776 -1.2771 -0.9473 -0.9459 -0.4127 -0.4111 1.4779 1.4790 8.1757 8.1767 9.8590 9.8618 11.0293 11.0313 11.2355 11.2398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0199-0.1629 ( 1811 PWs) bands (ev): -25.7237 -25.7237 -14.9832 -14.9832 -9.4386 -9.4345 -9.1721 -9.1687 -9.0349 -9.0331 -1.4455 -1.4450 -0.6126 -0.6090 -0.4461 -0.4424 1.3709 1.3718 8.6254 8.6271 9.4048 9.4061 10.4002 10.4015 11.2644 11.2668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231-0.0236 ( 1817 PWs) bands (ev): -25.7244 -25.7244 -14.9827 -14.9827 -9.4408 -9.4351 -9.1665 -9.1579 -9.0466 -9.0369 -1.4588 -1.4577 -0.6503 -0.6477 -0.3461 -0.3436 1.3488 1.3497 8.7686 8.7708 9.4030 9.4043 10.0011 10.0034 10.9433 10.9459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231 0.1216 ( 1825 PWs) bands (ev): -25.7203 -25.7203 -14.9717 -14.9717 -9.4465 -9.4394 -9.1800 -9.1708 -9.0763 -9.0654 -1.4124 -1.4111 -0.6357 -0.6324 -0.5443 -0.5411 1.4361 1.4369 9.0892 9.0919 9.2078 9.2107 10.2824 10.2837 10.6781 10.6800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231 0.2668 ( 1819 PWs) bands (ev): -25.7105 -25.7105 -14.9467 -14.9466 -9.4742 -9.4647 -9.2497 -9.2403 -9.0896 -9.0819 -1.3103 -1.3088 -0.9120 -0.9105 -0.5858 -0.5849 1.5714 1.5720 8.6503 8.6511 9.7015 9.7034 10.6375 10.6397 11.1211 11.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231 0.4121 ( 1814 PWs) bands (ev): -25.7026 -25.7026 -14.9264 -14.9263 -9.5158 -9.5074 -9.3012 -9.2937 -9.0834 -9.0781 -1.3056 -1.3044 -1.0623 -1.0603 -0.5658 -0.5648 1.6475 1.6480 8.2607 8.2618 9.9841 9.9846 10.7266 10.7281 11.2560 11.2595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231-0.4593 ( 1807 PWs) bands (ev): -25.7024 -25.7024 -14.9264 -14.9263 -9.5160 -9.5104 -9.3007 -9.2981 -9.0840 -9.0790 -1.2808 -1.2799 -1.0888 -1.0866 -0.5653 -0.5636 1.6686 1.6693 8.1983 8.1992 9.9807 9.9837 10.8342 10.8366 11.2186 11.2227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231-0.3141 ( 1804 PWs) bands (ev): -25.7102 -25.7102 -14.9467 -14.9466 -9.4757 -9.4707 -9.2521 -9.2493 -9.0893 -9.0828 -1.2651 -1.2643 -0.9717 -0.9685 -0.5728 -0.5697 1.6132 1.6140 8.4333 8.4340 9.7698 9.7738 10.9410 10.9456 11.0388 11.0420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1231-0.1688 ( 1816 PWs) bands (ev): -25.7200 -25.7200 -14.9717 -14.9717 -9.4486 -9.4434 -9.1863 -9.1787 -9.0735 -9.0639 -1.3914 -1.3905 -0.7029 -0.6972 -0.4980 -0.4923 1.4638 1.4646 8.6924 8.6945 9.4364 9.4390 10.2791 10.2824 11.2862 11.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661-0.0295 ( 1817 PWs) bands (ev): -25.7160 -25.7160 -14.9581 -14.9581 -9.4731 -9.4641 -9.2431 -9.2332 -9.0617 -9.0544 -1.3178 -1.3164 -0.9009 -0.8993 -0.3039 -0.3025 1.3873 1.3884 8.2903 8.2916 9.8766 9.8787 10.2651 10.2669 11.4641 11.4661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661 0.1157 ( 1829 PWs) bands (ev): -25.7119 -25.7119 -14.9488 -14.9488 -9.4694 -9.4608 -9.2319 -9.2224 -9.1081 -9.0985 -1.3051 -1.3033 -0.9042 -0.9027 -0.5376 -0.5360 1.5007 1.5017 8.6852 8.6877 9.7567 9.7586 10.4749 10.4765 11.2228 11.2240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661 0.2609 ( 1812 PWs) bands (ev): -25.7024 -25.7024 -14.9266 -14.9266 -9.4775 -9.4693 -9.2347 -9.2279 -9.1771 -9.1638 -1.2894 -1.2873 -0.9648 -0.9586 -0.8871 -0.8813 1.7105 1.7111 9.4245 9.4267 9.4720 9.4772 10.8935 10.9002 11.1842 11.1912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661 0.4062 ( 1809 PWs) bands (ev): -25.6946 -25.6946 -14.9083 -14.9082 -9.5054 -9.4973 -9.2731 -9.2693 -9.1736 -9.1660 -1.3660 -1.3643 -1.1055 -1.1021 -0.9187 -0.9163 1.8519 1.8524 9.1459 9.1479 9.8880 9.8887 11.0627 11.0647 11.2733 11.2826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661-0.4652 ( 1812 PWs) bands (ev): -25.6945 -25.6945 -14.9077 -14.9077 -9.5079 -9.5004 -9.2756 -9.2733 -9.1749 -9.1679 -1.3669 -1.3654 -1.1103 -1.1071 -0.9103 -0.9077 1.8956 1.8962 9.0387 9.0415 9.8460 9.8498 10.9509 10.9549 11.4230 11.4308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661-0.3200 ( 1806 PWs) bands (ev): -25.7020 -25.7020 -14.9254 -14.9253 -9.4835 -9.4762 -9.2451 -9.2399 -9.1752 -9.1645 -1.2795 -1.2782 -1.0143 -1.0094 -0.8396 -0.8352 1.8034 1.8041 8.9479 8.9496 9.6829 9.6867 10.8178 10.8222 11.2688 11.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2661-0.1747 ( 1806 PWs) bands (ev): -25.7116 -25.7116 -14.9477 -14.9477 -9.4743 -9.4662 -9.2402 -9.2312 -9.1073 -9.0989 -1.2947 -1.2935 -0.9225 -0.9200 -0.5265 -0.5243 1.5716 1.5725 8.4939 8.4949 9.7602 9.7619 10.5441 10.5459 11.2304 11.2315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091-0.0354 ( 1802 PWs) bands (ev): -25.7091 -25.7091 -14.9389 -14.9388 -9.5063 -9.5043 -9.2967 -9.2964 -9.0581 -9.0555 -1.2468 -1.2459 -1.0335 -1.0335 -0.2710 -0.2706 1.3864 1.3867 7.9202 7.9207 10.1429 10.1431 10.5749 10.5757 11.5503 11.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091 0.1098 ( 1819 PWs) bands (ev): -25.7051 -25.7051 -14.9304 -14.9304 -9.4984 -9.4958 -9.2813 -9.2809 -9.1048 -9.1013 -1.2637 -1.2623 -1.0506 -1.0506 -0.5280 -0.5274 1.5441 1.5445 8.3237 8.3260 10.0467 10.0469 10.7733 10.7740 11.6071 11.6077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091 0.2550 ( 1811 PWs) bands (ev): -25.6957 -25.6957 -14.9101 -14.9101 -9.4932 -9.4894 -9.2531 -9.2518 -9.1979 -9.1922 -1.3246 -1.3229 -1.0879 -1.0879 -0.9470 -0.9465 1.8212 1.8212 9.2337 9.2360 9.8763 9.8764 11.1091 11.1176 11.6010 11.6012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091 0.4003 ( 1806 PWs) bands (ev): -25.6881 -25.6881 -14.8932 -14.8932 -9.5070 -9.5025 -9.2610 -9.2586 -9.2233 -9.2207 -1.4425 -1.4411 -1.1440 -1.1437 -1.1171 -1.1170 2.0003 2.0004 9.7834 9.7834 9.8698 9.8698 11.2327 11.2332 11.4236 11.4359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091-0.4711 ( 1794 PWs) bands (ev): -25.6880 -25.6880 -14.8926 -14.8926 -9.5088 -9.5047 -9.2633 -9.2610 -9.2243 -9.2220 -1.4530 -1.4516 -1.1317 -1.1310 -1.1156 -1.1155 2.0346 2.0346 9.7153 9.7164 9.8150 9.8152 11.1492 11.1494 11.3377 11.3466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091-0.3259 ( 1805 PWs) bands (ev): -25.6955 -25.6955 -14.9088 -14.9088 -9.4976 -9.4946 -9.2603 -9.2597 -9.1973 -9.1934 -1.3405 -1.3394 -1.0853 -1.0853 -0.9270 -0.9265 1.8960 1.8961 9.0345 9.0351 9.9282 9.9283 10.9734 10.9789 11.4099 11.4104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4091-0.1806 ( 1793 PWs) bands (ev): -25.7048 -25.7048 -14.9293 -14.9293 -9.5020 -9.4999 -9.2864 -9.2861 -9.1053 -9.1026 -1.2679 -1.2673 -1.0485 -1.0485 -0.5231 -0.5231 1.6044 1.6045 8.2252 8.2262 10.0759 10.0760 10.8388 10.8396 11.2844 11.2858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489 0.0000 ( 1790 PWs) bands (ev): -25.7090 -25.7090 -14.9398 -14.9397 -9.5109 -9.4970 -9.3035 -9.2885 -9.0587 -9.0542 -1.2103 -1.2098 -1.0723 -1.0707 -0.2726 -0.2717 1.3718 1.3734 7.8968 7.8977 10.2115 10.2134 10.7664 10.7673 11.4586 11.4608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489 0.1452 ( 1798 PWs) bands (ev): -25.7049 -25.7049 -14.9306 -14.9305 -9.5043 -9.4920 -9.2900 -9.2767 -9.1060 -9.1009 -1.2393 -1.2387 -1.0795 -1.0778 -0.5255 -0.5245 1.5666 1.5680 8.2523 8.2539 10.0914 10.0927 10.9698 10.9701 11.4029 11.4051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489 0.2904 ( 1805 PWs) bands (ev): -25.6955 -25.6955 -14.9097 -14.9097 -9.4987 -9.4893 -9.2605 -9.2528 -9.1987 -9.1922 -1.3263 -1.3256 -1.0988 -1.0959 -0.9326 -0.9304 1.8658 1.8668 9.1137 9.1158 9.8633 9.8636 11.0728 11.0794 11.4684 11.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489 0.4357 ( 1802 PWs) bands (ev): -25.6880 -25.6880 -14.8928 -14.8928 -9.5110 -9.5029 -9.2676 -9.2590 -9.2263 -9.2176 -1.4483 -1.4474 -1.1527 -1.1471 -1.1023 -1.0977 2.0365 2.0374 9.6368 9.6422 9.9057 9.9095 10.9545 10.9580 11.5151 11.5247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489-0.4357 ( 1802 PWs) bands (ev): -25.6880 -25.6880 -14.8928 -14.8928 -9.5110 -9.5029 -9.2676 -9.2590 -9.2263 -9.2176 -1.4483 -1.4474 -1.1527 -1.1471 -1.1023 -1.0977 2.0365 2.0374 9.6368 9.6422 9.9057 9.9095 10.9545 10.9580 11.5151 11.5247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489-0.2904 ( 1805 PWs) bands (ev): -25.6955 -25.6955 -14.9097 -14.9097 -9.4987 -9.4893 -9.2605 -9.2528 -9.1987 -9.1922 -1.3263 -1.3256 -1.0988 -1.0959 -0.9326 -0.9304 1.8658 1.8668 9.1137 9.1158 9.8633 9.8636 11.0729 11.0794 11.4684 11.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4489-0.1452 ( 1798 PWs) bands (ev): -25.7049 -25.7049 -14.9306 -14.9305 -9.5043 -9.4920 -9.2900 -9.2767 -9.1060 -9.1009 -1.2393 -1.2387 -1.0795 -1.0778 -0.5255 -0.5245 1.5666 1.5680 8.2523 8.2539 10.0914 10.0927 10.9698 10.9701 11.4029 11.4051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059-0.0059 ( 1813 PWs) bands (ev): -25.7158 -25.7158 -14.9603 -14.9602 -9.4756 -9.4556 -9.2482 -9.2257 -9.0618 -9.0528 -1.2839 -1.2828 -0.9386 -0.9369 -0.3074 -0.3056 1.3563 1.3588 8.1869 8.1885 10.0414 10.0458 10.6982 10.7017 11.3831 11.3882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059 0.1393 ( 1806 PWs) bands (ev): -25.7115 -25.7115 -14.9493 -14.9492 -9.4764 -9.4592 -9.2437 -9.2240 -9.1077 -9.0974 -1.2670 -1.2662 -0.9598 -0.9570 -0.5230 -0.5204 1.5484 1.5506 8.4433 8.4445 9.9073 9.9111 10.8453 10.8485 11.0381 11.0400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059 0.2845 ( 1795 PWs) bands (ev): -25.7020 -25.7020 -14.9257 -14.9257 -9.4858 -9.4737 -9.2465 -9.2396 -9.1749 -9.1627 -1.2777 -1.2767 -1.0168 -1.0114 -0.8383 -0.8338 1.8097 1.8114 8.9629 8.9655 9.6911 9.6949 10.6850 10.6876 11.2670 11.2716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059 0.4298 ( 1793 PWs) bands (ev): -25.6943 -25.6943 -14.9072 -14.9072 -9.5114 -9.5016 -9.2810 -9.2752 -9.1755 -9.1651 -1.3695 -1.3679 -1.1055 -1.1024 -0.9059 -0.9038 1.9345 1.9360 8.9369 8.9401 9.9731 9.9756 10.6413 10.6446 11.4825 11.4892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059-0.4416 ( 1806 PWs) bands (ev): -25.6944 -25.6944 -14.9080 -14.9079 -9.5100 -9.4990 -9.2799 -9.2711 -9.1755 -9.1645 -1.3576 -1.3559 -1.1157 -1.1130 -0.9102 -0.9087 1.9013 1.9028 8.9629 8.9656 9.9927 9.9937 10.7898 10.7917 11.4527 11.4639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059-0.2963 ( 1817 PWs) bands (ev): -25.7022 -25.7022 -14.9274 -14.9273 -9.4819 -9.4680 -9.2391 -9.2278 -9.1792 -9.1648 -1.2732 -1.2714 -0.9804 -0.9761 -0.8846 -0.8807 1.7372 1.7389 9.2432 9.2484 9.4144 9.4169 11.1513 11.1557 11.4006 11.4068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3059-0.1511 ( 1813 PWs) bands (ev): -25.7117 -25.7117 -14.9506 -14.9505 -9.4728 -9.4547 -9.2378 -9.2172 -9.1094 -9.0983 -1.2771 -1.2756 -0.9333 -0.9316 -0.5406 -0.5388 1.4907 1.4928 8.5691 8.5714 9.7238 9.7261 10.9418 10.9445 11.5718 11.5787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629-0.0118 ( 1814 PWs) bands (ev): -25.7243 -25.7243 -14.9844 -14.9843 -9.4422 -9.4292 -9.1692 -9.1536 -9.0458 -9.0360 -1.4483 -1.4473 -0.6631 -0.6606 -0.3489 -0.3462 1.3240 1.3263 8.5864 8.5883 9.4733 9.4760 10.4800 10.4818 11.0223 11.0264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629 0.1334 ( 1807 PWs) bands (ev): -25.7199 -25.7199 -14.9721 -14.9720 -9.4510 -9.4396 -9.1887 -9.1760 -9.0734 -9.0635 -1.3931 -1.3923 -0.7055 -0.6999 -0.4968 -0.4912 1.4711 1.4732 8.6816 8.6831 9.4163 9.4200 10.4869 10.4904 11.0420 11.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629 0.2786 ( 1808 PWs) bands (ev): -25.7102 -25.7102 -14.9460 -14.9459 -9.4791 -9.4702 -9.2558 -9.2491 -9.0902 -9.0825 -1.2969 -1.2960 -0.9305 -0.9271 -0.5799 -0.5770 1.6508 1.6525 8.4768 8.4776 9.6870 9.6906 10.6765 10.6807 10.9899 10.9911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629 0.4239 ( 1799 PWs) bands (ev): -25.7024 -25.7024 -14.9256 -14.9255 -9.5187 -9.5128 -9.3036 -9.3010 -9.0849 -9.0787 -1.3021 -1.3010 -1.0603 -1.0585 -0.5683 -0.5672 1.7164 1.7179 8.1505 8.1518 10.0360 10.0382 10.6511 10.6531 11.0813 11.0871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629-0.4475 ( 1800 PWs) bands (ev): -25.7024 -25.7024 -14.9266 -14.9266 -9.5166 -9.5103 -9.3015 -9.2981 -9.0842 -9.0776 -1.2742 -1.2729 -1.0899 -1.0885 -0.5680 -0.5675 1.6742 1.6758 8.1615 8.1630 10.0957 10.0981 10.7539 10.7549 11.1744 11.1804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629-0.3022 ( 1813 PWs) bands (ev): -25.7103 -25.7103 -14.9483 -14.9482 -9.4741 -9.4640 -9.2492 -9.2423 -9.0900 -9.0815 -1.2738 -1.2724 -0.9453 -0.9447 -0.5902 -0.5896 1.5602 1.5619 8.5173 8.5186 9.7171 9.7196 11.0853 11.0888 11.3374 11.3428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1629-0.1570 ( 1830 PWs) bands (ev): -25.7201 -25.7201 -14.9740 -14.9739 -9.4469 -9.4344 -9.1811 -9.1687 -9.0755 -9.0653 -1.3939 -1.3926 -0.6545 -0.6523 -0.5463 -0.5440 1.4010 1.4028 8.8814 8.8844 9.1814 9.1829 10.7631 10.7646 11.2937 11.2974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.5492 ev ! total energy = -91.56465701 Ry Harris-Foulkes estimate = -91.56465692 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.85289939 Ry hartree contribution = 22.95400592 Ry xc contribution = -21.84776274 Ry ewald contribution = -59.81800079 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KCN.save init_run : 250.38s CPU 340.93s WALL ( 1 calls) electrons : 879.34s CPU 924.49s WALL ( 1 calls) Called by init_run: wfcinit : 229.91s CPU 277.82s WALL ( 1 calls) potinit : 2.66s CPU 9.46s WALL ( 1 calls) Called by electrons: c_bands : 759.54s CPU 800.21s WALL ( 10 calls) sum_band : 114.87s CPU 116.16s WALL ( 10 calls) v_of_rho : 2.38s CPU 6.84s WALL ( 11 calls) v_h : 0.42s CPU 0.44s WALL ( 11 calls) v_xc : 1.94s CPU 3.90s WALL ( 11 calls) newd : 1.94s CPU 3.50s WALL ( 11 calls) mix_rho : 0.76s CPU 2.83s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.77s WALL ( 3612 calls) cegterg : 739.23s CPU 777.88s WALL ( 1720 calls) Called by sum_band: sum_band:bec : 0.68s CPU 1.22s WALL ( 1720 calls) addusdens : 0.47s CPU 0.51s WALL ( 10 calls) Called by *egterg: h_psi : 750.03s CPU 818.10s WALL ( 6941 calls) s_psi : 3.28s CPU 7.04s WALL ( 6941 calls) g_psi : 0.06s CPU 0.09s WALL ( 5049 calls) cdiaghg : 54.52s CPU 59.50s WALL ( 6769 calls) cegterg:over : 55.01s CPU 55.53s WALL ( 5049 calls) cegterg:upda : 0.20s CPU 0.66s WALL ( 5049 calls) cegterg:last : 0.03s CPU 0.29s WALL ( 1720 calls) Called by h_psi: h_psi:vloc : 712.93s CPU 771.31s WALL ( 6941 calls) h_psi:vnl : 37.07s CPU 46.56s WALL ( 6941 calls) add_vuspsi : 1.22s CPU 4.92s WALL ( 6941 calls) General routines calbec : 46.91s CPU 51.61s WALL ( 8661 calls) fft : 5.02s CPU 10.22s WALL ( 325 calls) ffts : 0.45s CPU 0.52s WALL ( 84 calls) fftw : 812.65s CPU 867.94s WALL ( 561620 calls) interpolate : 1.42s CPU 1.51s WALL ( 84 calls) Parallel routines fft_scatter : 810.31s CPU 852.92s WALL ( 562029 calls) PWSCF : 19m24.02s CPU 23m17.30s WALL This run was terminated on: 14:37:34 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=