Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:24:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 13 4 295 175 39 Max 19 14 5 297 187 43 Sum 657 471 173 10641 6531 1505 bravais-lattice index = 14 lattice parameter (alat) = 5.7279 a.u. unit-cell volume = 144.6674 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.727927 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 282 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0010000 k( 7) = ( 0.0000000 0.1060660 0.0612372), wk = 0.0040000 k( 8) = ( 0.0000000 0.1060660 0.1837117), wk = 0.0040000 k( 9) = ( 0.0000000 0.1060660 0.3061862), wk = 0.0040000 k( 10) = ( 0.0000000 0.1060660 0.4286607), wk = 0.0040000 k( 11) = ( 0.0000000 0.1060660 0.5511352), wk = 0.0040000 k( 12) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0040000 k( 13) = ( 0.0000000 0.2121320 0.2449490), wk = 0.0040000 k( 14) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0040000 k( 15) = ( 0.0000000 0.2121320 0.4898979), wk = 0.0040000 k( 16) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0020000 k( 17) = ( 0.0000000 0.2121320 -0.0000000), wk = 0.0020000 k( 18) = ( 0.0000000 0.3181981 0.1837117), wk = 0.0040000 k( 19) = ( 0.0000000 0.3181981 0.3061862), wk = 0.0040000 k( 20) = ( 0.0000000 0.3181981 0.4286607), wk = 0.0040000 k( 21) = ( 0.0000000 0.3181981 0.5511352), wk = 0.0040000 k( 22) = ( 0.0000000 0.3181981 -0.0612372), wk = 0.0040000 k( 23) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0040000 k( 24) = ( 0.0000000 0.4242641 0.3674235), wk = 0.0040000 k( 25) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0040000 k( 26) = ( 0.0000000 0.4242641 0.6123724), wk = 0.0020000 k( 27) = ( 0.0000000 0.4242641 -0.1224745), wk = 0.0040000 k( 28) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0020000 k( 29) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0020000 k( 30) = ( 0.0000000 -0.5303301 -0.1837117), wk = 0.0040000 k( 31) = ( 0.0000000 -0.5303301 -0.0612372), wk = 0.0040000 k( 32) = ( 0.1000000 0.0353553 0.0612372), wk = 0.0040000 k( 33) = ( 0.1000000 0.0353553 0.1837117), wk = 0.0040000 k( 34) = ( 0.1000000 0.0353553 0.3061862), wk = 0.0040000 k( 35) = ( 0.1000000 0.0353553 0.4286607), wk = 0.0040000 k( 36) = ( 0.1000000 0.0353553 0.5511352), wk = 0.0040000 k( 37) = ( 0.1000000 0.1414214 0.1224745), wk = 0.0040000 k( 38) = ( 0.1000000 0.1414214 0.2449490), wk = 0.0040000 k( 39) = ( 0.1000000 0.1414214 0.3674235), wk = 0.0040000 k( 40) = ( 0.1000000 0.1414214 0.4898979), wk = 0.0040000 k( 41) = ( 0.1000000 0.1414214 0.6123724), wk = 0.0020000 k( 42) = ( 0.1000000 0.1414214 -0.0000000), wk = 0.0020000 k( 43) = ( 0.1000000 0.2474874 0.1837117), wk = 0.0040000 k( 44) = ( 0.1000000 0.2474874 0.3061862), wk = 0.0040000 k( 45) = ( 0.1000000 0.2474874 0.4286607), wk = 0.0040000 k( 46) = ( 0.1000000 0.2474874 0.5511352), wk = 0.0040000 k( 47) = ( 0.1000000 0.2474874 -0.0612372), wk = 0.0040000 k( 48) = ( 0.1000000 0.3535534 0.2449490), wk = 0.0040000 k( 49) = ( 0.1000000 0.3535534 0.3674235), wk = 0.0040000 k( 50) = ( 0.1000000 0.3535534 0.4898979), wk = 0.0040000 k( 51) = ( 0.1000000 0.3535534 0.6123724), wk = 0.0020000 k( 52) = ( 0.1000000 0.3535534 -0.1224745), wk = 0.0040000 k( 53) = ( 0.1000000 0.3535534 -0.0000000), wk = 0.0020000 k( 54) = ( 0.1000000 0.4596194 0.3061862), wk = 0.0040000 k( 55) = ( 0.1000000 0.4596194 0.4286607), wk = 0.0040000 k( 56) = ( 0.1000000 0.4596194 0.5511352), wk = 0.0040000 k( 57) = ( 0.1000000 0.4596194 -0.1837117), wk = 0.0040000 k( 58) = ( 0.1000000 0.4596194 -0.0612372), wk = 0.0040000 k( 59) = ( 0.1000000 -0.4949747 -0.2449490), wk = 0.0040000 k( 60) = ( 0.1000000 -0.4949747 -0.1224745), wk = 0.0040000 k( 61) = ( 0.1000000 -0.4949747 0.0000000), wk = 0.0020000 k( 62) = ( 0.1000000 -0.4949747 -0.8573214), wk = 0.0040000 k( 63) = ( 0.1000000 -0.4949747 -0.7348469), wk = 0.0040000 k( 64) = ( 0.1000000 -0.4949747 -0.6123724), wk = 0.0020000 k( 65) = ( 0.1000000 -0.3889087 -0.1837117), wk = 0.0040000 k( 66) = ( 0.1000000 -0.3889087 -0.0612372), wk = 0.0040000 k( 67) = ( 0.1000000 -0.3889087 0.3061862), wk = 0.0040000 k( 68) = ( 0.1000000 -0.3889087 -0.7960842), wk = 0.0040000 k( 69) = ( 0.1000000 -0.3889087 -0.6736097), wk = 0.0040000 k( 70) = ( 0.1000000 -0.2828427 -0.1224745), wk = 0.0040000 k( 71) = ( 0.1000000 -0.2828427 0.0000000), wk = 0.0020000 k( 72) = ( 0.1000000 -0.2828427 0.2449490), wk = 0.0040000 k( 73) = ( 0.1000000 -0.2828427 0.3674235), wk = 0.0040000 k( 74) = ( 0.1000000 -0.2828427 -0.7348469), wk = 0.0040000 k( 75) = ( 0.1000000 -0.2828427 -0.6123724), wk = 0.0020000 k( 76) = ( 0.1000000 -0.1767767 -0.0612372), wk = 0.0040000 k( 77) = ( 0.1000000 -0.1767767 0.1837117), wk = 0.0040000 k( 78) = ( 0.1000000 -0.1767767 0.3061862), wk = 0.0040000 k( 79) = ( 0.1000000 -0.1767767 0.4286607), wk = 0.0040000 k( 80) = ( 0.1000000 -0.1767767 -0.6736097), wk = 0.0040000 k( 81) = ( 0.1000000 -0.0707107 0.0000000), wk = 0.0020000 k( 82) = ( 0.1000000 -0.0707107 0.1224745), wk = 0.0040000 k( 83) = ( 0.1000000 -0.0707107 0.2449490), wk = 0.0040000 k( 84) = ( 0.1000000 -0.0707107 0.3674235), wk = 0.0040000 k( 85) = ( 0.1000000 -0.0707107 0.4898979), wk = 0.0040000 k( 86) = ( 0.1000000 -0.0707107 -0.6123724), wk = 0.0020000 k( 87) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0040000 k( 88) = ( 0.2000000 0.0707107 0.2449490), wk = 0.0040000 k( 89) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0040000 k( 90) = ( 0.2000000 0.0707107 0.4898979), wk = 0.0040000 k( 91) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0020000 k( 92) = ( 0.2000000 0.0707107 -0.0000000), wk = 0.0020000 k( 93) = ( 0.2000000 0.1767767 0.1837117), wk = 0.0040000 k( 94) = ( 0.2000000 0.1767767 0.3061862), wk = 0.0040000 k( 95) = ( 0.2000000 0.1767767 0.4286607), wk = 0.0040000 k( 96) = ( 0.2000000 0.1767767 0.5511352), wk = 0.0040000 k( 97) = ( 0.2000000 0.1767767 -0.0612372), wk = 0.0040000 k( 98) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0040000 k( 99) = ( 0.2000000 0.2828427 0.3674235), wk = 0.0040000 k( 100) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0040000 k( 101) = ( 0.2000000 0.2828427 0.6123724), wk = 0.0020000 k( 102) = ( 0.2000000 0.2828427 -0.1224745), wk = 0.0040000 k( 103) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0020000 k( 104) = ( 0.2000000 0.3889087 0.3061862), wk = 0.0040000 k( 105) = ( 0.2000000 0.3889087 0.4286607), wk = 0.0040000 k( 106) = ( 0.2000000 0.3889087 0.5511352), wk = 0.0040000 k( 107) = ( 0.2000000 0.3889087 -0.1837117), wk = 0.0040000 k( 108) = ( 0.2000000 0.3889087 -0.0612372), wk = 0.0040000 k( 109) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0040000 k( 110) = ( 0.2000000 0.4949747 0.4898979), wk = 0.0040000 k( 111) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0020000 k( 112) = ( 0.2000000 0.4949747 -0.2449490), wk = 0.0040000 k( 113) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0040000 k( 114) = ( 0.2000000 0.4949747 -0.0000000), wk = 0.0020000 k( 115) = ( 0.2000000 -0.4596194 -0.1837117), wk = 0.0040000 k( 116) = ( 0.2000000 -0.4596194 -0.0612372), wk = 0.0040000 k( 117) = ( 0.2000000 -0.4596194 0.3061862), wk = 0.0040000 k( 118) = ( 0.2000000 -0.4596194 -0.7960842), wk = 0.0040000 k( 119) = ( 0.2000000 -0.4596194 -0.6736097), wk = 0.0040000 k( 120) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0040000 k( 121) = ( 0.2000000 -0.3535534 0.0000000), wk = 0.0020000 k( 122) = ( 0.2000000 -0.3535534 0.2449490), wk = 0.0040000 k( 123) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0040000 k( 124) = ( 0.2000000 -0.3535534 -0.7348469), wk = 0.0040000 k( 125) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0020000 k( 126) = ( 0.2000000 -0.2474874 -0.0612372), wk = 0.0040000 k( 127) = ( 0.2000000 -0.2474874 0.1837117), wk = 0.0040000 k( 128) = ( 0.2000000 -0.2474874 0.3061862), wk = 0.0040000 k( 129) = ( 0.2000000 -0.2474874 0.4286607), wk = 0.0040000 k( 130) = ( 0.2000000 -0.2474874 -0.6736097), wk = 0.0040000 k( 131) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0020000 k( 132) = ( 0.2000000 -0.1414214 0.1224745), wk = 0.0040000 k( 133) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0040000 k( 134) = ( 0.2000000 -0.1414214 0.3674235), wk = 0.0040000 k( 135) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0040000 k( 136) = ( 0.2000000 -0.1414214 -0.6123724), wk = 0.0020000 k( 137) = ( 0.2000000 -0.0353553 0.0612372), wk = 0.0040000 k( 138) = ( 0.2000000 -0.0353553 0.1837117), wk = 0.0040000 k( 139) = ( 0.2000000 -0.0353553 0.3061862), wk = 0.0040000 k( 140) = ( 0.2000000 -0.0353553 0.4286607), wk = 0.0040000 k( 141) = ( 0.2000000 -0.0353553 0.5511352), wk = 0.0040000 k( 142) = ( 0.3000000 0.1060660 0.1837117), wk = 0.0040000 k( 143) = ( 0.3000000 0.1060660 0.3061862), wk = 0.0040000 k( 144) = ( 0.3000000 0.1060660 0.4286607), wk = 0.0040000 k( 145) = ( 0.3000000 0.1060660 0.5511352), wk = 0.0040000 k( 146) = ( 0.3000000 0.1060660 -0.0612372), wk = 0.0040000 k( 147) = ( 0.3000000 0.2121320 0.2449490), wk = 0.0040000 k( 148) = ( 0.3000000 0.2121320 0.3674235), wk = 0.0040000 k( 149) = ( 0.3000000 0.2121320 0.4898979), wk = 0.0040000 k( 150) = ( 0.3000000 0.2121320 0.6123724), wk = 0.0020000 k( 151) = ( 0.3000000 0.2121320 -0.1224745), wk = 0.0040000 k( 152) = ( 0.3000000 0.2121320 -0.0000000), wk = 0.0020000 k( 153) = ( 0.3000000 0.3181981 0.3061862), wk = 0.0040000 k( 154) = ( 0.3000000 0.3181981 0.4286607), wk = 0.0040000 k( 155) = ( 0.3000000 0.3181981 0.5511352), wk = 0.0040000 k( 156) = ( 0.3000000 0.3181981 -0.1837117), wk = 0.0040000 k( 157) = ( 0.3000000 0.3181981 -0.0612372), wk = 0.0040000 k( 158) = ( 0.3000000 0.4242641 0.3674235), wk = 0.0040000 k( 159) = ( 0.3000000 0.4242641 0.4898979), wk = 0.0040000 k( 160) = ( 0.3000000 0.4242641 0.6123724), wk = 0.0020000 k( 161) = ( 0.3000000 0.4242641 -0.2449490), wk = 0.0040000 k( 162) = ( 0.3000000 0.4242641 -0.1224745), wk = 0.0040000 k( 163) = ( 0.3000000 0.4242641 -0.0000000), wk = 0.0020000 k( 164) = ( 0.3000000 0.5303301 0.4286607), wk = 0.0040000 k( 165) = ( 0.3000000 0.5303301 0.5511352), wk = 0.0040000 k( 166) = ( 0.3000000 0.5303301 0.9185587), wk = 0.0040000 k( 167) = ( 0.3000000 0.5303301 -0.1837117), wk = 0.0040000 k( 168) = ( 0.3000000 0.5303301 -0.0612372), wk = 0.0040000 k( 169) = ( 0.3000000 -0.4242641 -0.1224745), wk = 0.0040000 k( 170) = ( 0.3000000 -0.4242641 0.0000000), wk = 0.0020000 k( 171) = ( 0.3000000 -0.4242641 0.2449490), wk = 0.0040000 k( 172) = ( 0.3000000 -0.4242641 0.3674235), wk = 0.0040000 k( 173) = ( 0.3000000 -0.4242641 -0.7348469), wk = 0.0040000 k( 174) = ( 0.3000000 -0.4242641 -0.6123724), wk = 0.0020000 k( 175) = ( 0.3000000 -0.3181981 -0.0612372), wk = 0.0040000 k( 176) = ( 0.3000000 -0.3181981 0.1837117), wk = 0.0040000 k( 177) = ( 0.3000000 -0.3181981 0.3061862), wk = 0.0040000 k( 178) = ( 0.3000000 -0.3181981 0.4286607), wk = 0.0040000 k( 179) = ( 0.3000000 -0.3181981 -0.6736097), wk = 0.0040000 k( 180) = ( 0.3000000 -0.2121320 -0.0000000), wk = 0.0020000 k( 181) = ( 0.3000000 -0.2121320 0.1224745), wk = 0.0040000 k( 182) = ( 0.3000000 -0.2121320 0.2449490), wk = 0.0040000 k( 183) = ( 0.3000000 -0.2121320 0.3674235), wk = 0.0040000 k( 184) = ( 0.3000000 -0.2121320 0.4898979), wk = 0.0040000 k( 185) = ( 0.3000000 -0.2121320 -0.6123724), wk = 0.0020000 k( 186) = ( 0.3000000 -0.1060660 0.0612372), wk = 0.0040000 k( 187) = ( 0.3000000 -0.1060660 0.1837117), wk = 0.0040000 k( 188) = ( 0.3000000 -0.1060660 0.3061862), wk = 0.0040000 k( 189) = ( 0.3000000 -0.1060660 0.4286607), wk = 0.0040000 k( 190) = ( 0.3000000 -0.1060660 0.5511352), wk = 0.0040000 k( 191) = ( 0.3000000 -0.0000000 0.1224745), wk = 0.0040000 k( 192) = ( 0.3000000 -0.0000000 0.2449490), wk = 0.0040000 k( 193) = ( 0.3000000 -0.0000000 0.3674235), wk = 0.0040000 k( 194) = ( 0.3000000 -0.0000000 0.4898979), wk = 0.0040000 k( 195) = ( 0.3000000 -0.0000000 0.6123724), wk = 0.0020000 k( 196) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0020000 k( 197) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0040000 k( 198) = ( 0.4000000 0.1414214 0.3674235), wk = 0.0040000 k( 199) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0040000 k( 200) = ( 0.4000000 0.1414214 0.6123724), wk = 0.0020000 k( 201) = ( 0.4000000 0.1414214 -0.1224745), wk = 0.0040000 k( 202) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0020000 k( 203) = ( 0.4000000 0.2474874 0.3061862), wk = 0.0040000 k( 204) = ( 0.4000000 0.2474874 0.4286607), wk = 0.0040000 k( 205) = ( 0.4000000 0.2474874 0.5511352), wk = 0.0040000 k( 206) = ( 0.4000000 0.2474874 -0.1837117), wk = 0.0040000 k( 207) = ( 0.4000000 0.2474874 -0.0612372), wk = 0.0040000 k( 208) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0040000 k( 209) = ( 0.4000000 0.3535534 0.4898979), wk = 0.0040000 k( 210) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0020000 k( 211) = ( 0.4000000 0.3535534 -0.2449490), wk = 0.0040000 k( 212) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0040000 k( 213) = ( 0.4000000 0.3535534 -0.0000000), wk = 0.0020000 k( 214) = ( 0.4000000 0.4596194 0.4286607), wk = 0.0040000 k( 215) = ( 0.4000000 0.4596194 0.5511352), wk = 0.0040000 k( 216) = ( 0.4000000 0.4596194 0.9185587), wk = 0.0040000 k( 217) = ( 0.4000000 0.4596194 -0.1837117), wk = 0.0040000 k( 218) = ( 0.4000000 0.4596194 -0.0612372), wk = 0.0040000 k( 219) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0040000 k( 220) = ( 0.4000000 0.5656854 0.6123724), wk = 0.0020000 k( 221) = ( 0.4000000 0.5656854 0.8573214), wk = 0.0040000 k( 222) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0040000 k( 223) = ( 0.4000000 0.5656854 -0.1224745), wk = 0.0040000 k( 224) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0020000 k( 225) = ( 0.4000000 -0.3889087 -0.0612372), wk = 0.0040000 k( 226) = ( 0.4000000 -0.3889087 0.1837117), wk = 0.0040000 k( 227) = ( 0.4000000 -0.3889087 0.3061862), wk = 0.0040000 k( 228) = ( 0.4000000 -0.3889087 0.4286607), wk = 0.0040000 k( 229) = ( 0.4000000 -0.3889087 -0.6736097), wk = 0.0040000 k( 230) = ( 0.4000000 -0.2828427 -0.0000000), wk = 0.0020000 k( 231) = ( 0.4000000 -0.2828427 0.1224745), wk = 0.0040000 k( 232) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0040000 k( 233) = ( 0.4000000 -0.2828427 0.3674235), wk = 0.0040000 k( 234) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0040000 k( 235) = ( 0.4000000 -0.2828427 -0.6123724), wk = 0.0020000 k( 236) = ( 0.4000000 -0.1767767 0.0612372), wk = 0.0040000 k( 237) = ( 0.4000000 -0.1767767 0.1837117), wk = 0.0040000 k( 238) = ( 0.4000000 -0.1767767 0.3061862), wk = 0.0040000 k( 239) = ( 0.4000000 -0.1767767 0.4286607), wk = 0.0040000 k( 240) = ( 0.4000000 -0.1767767 0.5511352), wk = 0.0040000 k( 241) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0040000 k( 242) = ( 0.4000000 -0.0707107 0.2449490), wk = 0.0040000 k( 243) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0040000 k( 244) = ( 0.4000000 -0.0707107 0.4898979), wk = 0.0040000 k( 245) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0020000 k( 246) = ( 0.4000000 -0.0707107 -0.0000000), wk = 0.0020000 k( 247) = ( 0.4000000 0.0353553 0.1837117), wk = 0.0040000 k( 248) = ( 0.4000000 0.0353553 0.3061862), wk = 0.0040000 k( 249) = ( 0.4000000 0.0353553 0.4286607), wk = 0.0040000 k( 250) = ( 0.4000000 0.0353553 0.5511352), wk = 0.0040000 k( 251) = ( 0.4000000 0.0353553 -0.0612372), wk = 0.0040000 k( 252) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0020000 k( 253) = ( -0.5000000 -0.1767767 -0.1837117), wk = 0.0040000 k( 254) = ( -0.5000000 -0.1767767 -0.0612372), wk = 0.0040000 k( 255) = ( -0.5000000 -0.0707107 -0.2449490), wk = 0.0040000 k( 256) = ( -0.5000000 -0.0707107 -0.1224745), wk = 0.0040000 k( 257) = ( -0.5000000 -0.0707107 0.0000000), wk = 0.0020000 k( 258) = ( -0.5000000 -0.0707107 -0.8573214), wk = 0.0040000 k( 259) = ( -0.5000000 -0.0707107 -0.7348469), wk = 0.0040000 k( 260) = ( -0.5000000 -0.0707107 -0.6123724), wk = 0.0020000 k( 261) = ( -0.5000000 0.0353553 -0.1837117), wk = 0.0040000 k( 262) = ( -0.5000000 0.0353553 -0.0612372), wk = 0.0040000 k( 263) = ( -0.5000000 0.0353553 0.3061862), wk = 0.0040000 k( 264) = ( -0.5000000 0.0353553 -0.7960842), wk = 0.0040000 k( 265) = ( -0.5000000 0.0353553 -0.6736097), wk = 0.0040000 k( 266) = ( -0.5000000 0.1414214 -0.1224745), wk = 0.0040000 k( 267) = ( -0.5000000 0.1414214 0.0000000), wk = 0.0020000 k( 268) = ( -0.5000000 0.1414214 0.2449490), wk = 0.0040000 k( 269) = ( -0.5000000 0.1414214 0.3674235), wk = 0.0040000 k( 270) = ( -0.5000000 0.1414214 -0.7348469), wk = 0.0040000 k( 271) = ( -0.5000000 0.1414214 -0.6123724), wk = 0.0020000 k( 272) = ( -0.5000000 0.2474874 -0.0612372), wk = 0.0040000 k( 273) = ( -0.5000000 0.2474874 0.1837117), wk = 0.0040000 k( 274) = ( -0.5000000 0.2474874 0.3061862), wk = 0.0040000 k( 275) = ( -0.5000000 0.2474874 0.4286607), wk = 0.0040000 k( 276) = ( -0.5000000 0.2474874 -0.6736097), wk = 0.0040000 k( 277) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0010000 k( 278) = ( -0.5000000 -0.7071068 -0.4898979), wk = 0.0020000 k( 279) = ( -0.5000000 -0.7071068 -0.3674235), wk = 0.0020000 k( 280) = ( -0.5000000 -0.7071068 -0.2449490), wk = 0.0020000 k( 281) = ( -0.5000000 -0.7071068 -0.1224745), wk = 0.0020000 k( 282) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0010000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0040000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0040000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0040000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0040000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0040000 k( 12) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0040000 k( 13) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0040000 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0040000 k( 15) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0040000 k( 16) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0020000 k( 17) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0020000 k( 18) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0040000 k( 19) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0040000 k( 20) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0040000 k( 21) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0040000 k( 22) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0040000 k( 23) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0040000 k( 24) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0040000 k( 25) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0040000 k( 26) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0020000 k( 27) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0040000 k( 28) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0020000 k( 29) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0020000 k( 30) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0040000 k( 31) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0040000 k( 32) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0040000 k( 33) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0040000 k( 34) = ( 0.1000000 0.0000000 0.2000000), wk = 0.0040000 k( 35) = ( 0.1000000 0.0000000 0.3000000), wk = 0.0040000 k( 36) = ( 0.1000000 0.0000000 0.4000000), wk = 0.0040000 k( 37) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0040000 k( 38) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0040000 k( 39) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0040000 k( 40) = ( 0.1000000 0.1000000 0.3000000), wk = 0.0040000 k( 41) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0020000 k( 42) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0020000 k( 43) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0040000 k( 44) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0040000 k( 45) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0040000 k( 46) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0040000 k( 47) = ( 0.1000000 0.2000000 -0.2000000), wk = 0.0040000 k( 48) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0040000 k( 49) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0040000 k( 50) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0040000 k( 51) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0020000 k( 52) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0040000 k( 53) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0020000 k( 54) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0040000 k( 55) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0040000 k( 56) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0040000 k( 57) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0040000 k( 58) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0040000 k( 59) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0040000 k( 60) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0040000 k( 61) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0020000 k( 62) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0040000 k( 63) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0040000 k( 64) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0020000 k( 65) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0040000 k( 66) = ( 0.1000000 -0.4000000 0.1000000), wk = 0.0040000 k( 67) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0040000 k( 68) = ( 0.1000000 -0.4000000 -0.5000000), wk = 0.0040000 k( 69) = ( 0.1000000 -0.4000000 -0.4000000), wk = 0.0040000 k( 70) = ( 0.1000000 -0.3000000 -0.0000000), wk = 0.0040000 k( 71) = ( 0.1000000 -0.3000000 0.1000000), wk = 0.0020000 k( 72) = ( 0.1000000 -0.3000000 0.3000000), wk = 0.0040000 k( 73) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0040000 k( 74) = ( 0.1000000 -0.3000000 -0.5000000), wk = 0.0040000 k( 75) = ( 0.1000000 -0.3000000 -0.4000000), wk = 0.0020000 k( 76) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0040000 k( 77) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0040000 k( 78) = ( 0.1000000 -0.2000000 0.3000000), wk = 0.0040000 k( 79) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0040000 k( 80) = ( 0.1000000 -0.2000000 -0.5000000), wk = 0.0040000 k( 81) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0020000 k( 82) = ( 0.1000000 -0.1000000 0.1000000), wk = 0.0040000 k( 83) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0040000 k( 84) = ( 0.1000000 -0.1000000 0.3000000), wk = 0.0040000 k( 85) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0040000 k( 86) = ( 0.1000000 -0.1000000 -0.5000000), wk = 0.0020000 k( 87) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0040000 k( 88) = ( 0.2000000 0.0000000 0.1000000), wk = 0.0040000 k( 89) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0040000 k( 90) = ( 0.2000000 0.0000000 0.3000000), wk = 0.0040000 k( 91) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0020000 k( 92) = ( 0.2000000 0.0000000 -0.1000000), wk = 0.0020000 k( 93) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0040000 k( 94) = ( 0.2000000 0.1000000 0.1000000), wk = 0.0040000 k( 95) = ( 0.2000000 0.1000000 0.2000000), wk = 0.0040000 k( 96) = ( 0.2000000 0.1000000 0.3000000), wk = 0.0040000 k( 97) = ( 0.2000000 0.1000000 -0.2000000), wk = 0.0040000 k( 98) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0040000 k( 99) = ( 0.2000000 0.2000000 0.1000000), wk = 0.0040000 k( 100) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0040000 k( 101) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0020000 k( 102) = ( 0.2000000 0.2000000 -0.3000000), wk = 0.0040000 k( 103) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0020000 k( 104) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0040000 k( 105) = ( 0.2000000 0.3000000 0.1000000), wk = 0.0040000 k( 106) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0040000 k( 107) = ( 0.2000000 0.3000000 -0.4000000), wk = 0.0040000 k( 108) = ( 0.2000000 0.3000000 -0.3000000), wk = 0.0040000 k( 109) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0040000 k( 110) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0040000 k( 111) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0020000 k( 112) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0040000 k( 113) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0040000 k( 114) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0020000 k( 115) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0040000 k( 116) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0040000 k( 117) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0040000 k( 118) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0040000 k( 119) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0040000 k( 120) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0040000 k( 121) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0020000 k( 122) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0040000 k( 123) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0040000 k( 124) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0040000 k( 125) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0020000 k( 126) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0040000 k( 127) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0040000 k( 128) = ( 0.2000000 -0.3000000 0.3000000), wk = 0.0040000 k( 129) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0040000 k( 130) = ( 0.2000000 -0.3000000 -0.5000000), wk = 0.0040000 k( 131) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0020000 k( 132) = ( 0.2000000 -0.2000000 0.1000000), wk = 0.0040000 k( 133) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0040000 k( 134) = ( 0.2000000 -0.2000000 0.3000000), wk = 0.0040000 k( 135) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0040000 k( 136) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0020000 k( 137) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0040000 k( 138) = ( 0.2000000 -0.1000000 0.1000000), wk = 0.0040000 k( 139) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0040000 k( 140) = ( 0.2000000 -0.1000000 0.3000000), wk = 0.0040000 k( 141) = ( 0.2000000 -0.1000000 0.4000000), wk = 0.0040000 k( 142) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0040000 k( 143) = ( 0.3000000 0.0000000 0.1000000), wk = 0.0040000 k( 144) = ( 0.3000000 0.0000000 0.2000000), wk = 0.0040000 k( 145) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0040000 k( 146) = ( 0.3000000 0.0000000 -0.2000000), wk = 0.0040000 k( 147) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0040000 k( 148) = ( 0.3000000 0.1000000 0.1000000), wk = 0.0040000 k( 149) = ( 0.3000000 0.1000000 0.2000000), wk = 0.0040000 k( 150) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0020000 k( 151) = ( 0.3000000 0.1000000 -0.3000000), wk = 0.0040000 k( 152) = ( 0.3000000 0.1000000 -0.2000000), wk = 0.0020000 k( 153) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0040000 k( 154) = ( 0.3000000 0.2000000 0.1000000), wk = 0.0040000 k( 155) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0040000 k( 156) = ( 0.3000000 0.2000000 -0.4000000), wk = 0.0040000 k( 157) = ( 0.3000000 0.2000000 -0.3000000), wk = 0.0040000 k( 158) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0040000 k( 159) = ( 0.3000000 0.3000000 0.1000000), wk = 0.0040000 k( 160) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0020000 k( 161) = ( 0.3000000 0.3000000 -0.5000000), wk = 0.0040000 k( 162) = ( 0.3000000 0.3000000 -0.4000000), wk = 0.0040000 k( 163) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0020000 k( 164) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0040000 k( 165) = ( 0.3000000 0.4000000 0.1000000), wk = 0.0040000 k( 166) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0040000 k( 167) = ( 0.3000000 0.4000000 -0.5000000), wk = 0.0040000 k( 168) = ( 0.3000000 0.4000000 -0.4000000), wk = 0.0040000 k( 169) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0040000 k( 170) = ( 0.3000000 -0.5000000 0.1000000), wk = 0.0020000 k( 171) = ( 0.3000000 -0.5000000 0.3000000), wk = 0.0040000 k( 172) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0040000 k( 173) = ( 0.3000000 -0.5000000 -0.5000000), wk = 0.0040000 k( 174) = ( 0.3000000 -0.5000000 -0.4000000), wk = 0.0020000 k( 175) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0040000 k( 176) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0040000 k( 177) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0040000 k( 178) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0040000 k( 179) = ( 0.3000000 -0.4000000 -0.5000000), wk = 0.0040000 k( 180) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0020000 k( 181) = ( 0.3000000 -0.3000000 0.1000000), wk = 0.0040000 k( 182) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0040000 k( 183) = ( 0.3000000 -0.3000000 0.3000000), wk = 0.0040000 k( 184) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0040000 k( 185) = ( 0.3000000 -0.3000000 -0.5000000), wk = 0.0020000 k( 186) = ( 0.3000000 -0.2000000 0.0000000), wk = 0.0040000 k( 187) = ( 0.3000000 -0.2000000 0.1000000), wk = 0.0040000 k( 188) = ( 0.3000000 -0.2000000 0.2000000), wk = 0.0040000 k( 189) = ( 0.3000000 -0.2000000 0.3000000), wk = 0.0040000 k( 190) = ( 0.3000000 -0.2000000 0.4000000), wk = 0.0040000 k( 191) = ( 0.3000000 -0.1000000 0.0000000), wk = 0.0040000 k( 192) = ( 0.3000000 -0.1000000 0.1000000), wk = 0.0040000 k( 193) = ( 0.3000000 -0.1000000 0.2000000), wk = 0.0040000 k( 194) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0040000 k( 195) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0020000 k( 196) = ( 0.3000000 -0.1000000 -0.1000000), wk = 0.0020000 k( 197) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0040000 k( 198) = ( 0.4000000 0.0000000 0.1000000), wk = 0.0040000 k( 199) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0040000 k( 200) = ( 0.4000000 0.0000000 0.3000000), wk = 0.0020000 k( 201) = ( 0.4000000 0.0000000 -0.3000000), wk = 0.0040000 k( 202) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0020000 k( 203) = ( 0.4000000 0.1000000 -0.0000000), wk = 0.0040000 k( 204) = ( 0.4000000 0.1000000 0.1000000), wk = 0.0040000 k( 205) = ( 0.4000000 0.1000000 0.2000000), wk = 0.0040000 k( 206) = ( 0.4000000 0.1000000 -0.4000000), wk = 0.0040000 k( 207) = ( 0.4000000 0.1000000 -0.3000000), wk = 0.0040000 k( 208) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0040000 k( 209) = ( 0.4000000 0.2000000 0.1000000), wk = 0.0040000 k( 210) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0020000 k( 211) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0040000 k( 212) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0040000 k( 213) = ( 0.4000000 0.2000000 -0.3000000), wk = 0.0020000 k( 214) = ( 0.4000000 0.3000000 -0.0000000), wk = 0.0040000 k( 215) = ( 0.4000000 0.3000000 0.1000000), wk = 0.0040000 k( 216) = ( 0.4000000 0.3000000 0.4000000), wk = 0.0040000 k( 217) = ( 0.4000000 0.3000000 -0.5000000), wk = 0.0040000 k( 218) = ( 0.4000000 0.3000000 -0.4000000), wk = 0.0040000 k( 219) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0040000 k( 220) = ( 0.4000000 0.4000000 0.1000000), wk = 0.0020000 k( 221) = ( 0.4000000 0.4000000 0.3000000), wk = 0.0040000 k( 222) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0040000 k( 223) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0040000 k( 224) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0020000 k( 225) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0040000 k( 226) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0040000 k( 227) = ( 0.4000000 -0.5000000 0.3000000), wk = 0.0040000 k( 228) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0040000 k( 229) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0040000 k( 230) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0020000 k( 231) = ( 0.4000000 -0.4000000 0.1000000), wk = 0.0040000 k( 232) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0040000 k( 233) = ( 0.4000000 -0.4000000 0.3000000), wk = 0.0040000 k( 234) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0040000 k( 235) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0020000 k( 236) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0040000 k( 237) = ( 0.4000000 -0.3000000 0.1000000), wk = 0.0040000 k( 238) = ( 0.4000000 -0.3000000 0.2000000), wk = 0.0040000 k( 239) = ( 0.4000000 -0.3000000 0.3000000), wk = 0.0040000 k( 240) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0040000 k( 241) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0040000 k( 242) = ( 0.4000000 -0.2000000 0.1000000), wk = 0.0040000 k( 243) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0040000 k( 244) = ( 0.4000000 -0.2000000 0.3000000), wk = 0.0040000 k( 245) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0020000 k( 246) = ( 0.4000000 -0.2000000 -0.1000000), wk = 0.0020000 k( 247) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0040000 k( 248) = ( 0.4000000 -0.1000000 0.1000000), wk = 0.0040000 k( 249) = ( 0.4000000 -0.1000000 0.2000000), wk = 0.0040000 k( 250) = ( 0.4000000 -0.1000000 0.3000000), wk = 0.0040000 k( 251) = ( 0.4000000 -0.1000000 -0.2000000), wk = 0.0040000 k( 252) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0020000 k( 253) = ( -0.5000000 -0.0000000 0.1000000), wk = 0.0040000 k( 254) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0040000 k( 255) = ( -0.5000000 0.1000000 0.0000000), wk = 0.0040000 k( 256) = ( -0.5000000 0.1000000 0.1000000), wk = 0.0040000 k( 257) = ( -0.5000000 0.1000000 0.2000000), wk = 0.0020000 k( 258) = ( -0.5000000 0.1000000 -0.5000000), wk = 0.0040000 k( 259) = ( -0.5000000 0.1000000 -0.4000000), wk = 0.0040000 k( 260) = ( -0.5000000 0.1000000 -0.3000000), wk = 0.0020000 k( 261) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0040000 k( 262) = ( -0.5000000 0.2000000 0.1000000), wk = 0.0040000 k( 263) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0040000 k( 264) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0040000 k( 265) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0040000 k( 266) = ( -0.5000000 0.3000000 0.0000000), wk = 0.0040000 k( 267) = ( -0.5000000 0.3000000 0.1000000), wk = 0.0020000 k( 268) = ( -0.5000000 0.3000000 0.3000000), wk = 0.0040000 k( 269) = ( -0.5000000 0.3000000 0.4000000), wk = 0.0040000 k( 270) = ( -0.5000000 0.3000000 -0.5000000), wk = 0.0040000 k( 271) = ( -0.5000000 0.3000000 -0.4000000), wk = 0.0020000 k( 272) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0040000 k( 273) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0040000 k( 274) = ( -0.5000000 0.4000000 0.3000000), wk = 0.0040000 k( 275) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0040000 k( 276) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0040000 k( 277) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0010000 k( 278) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0020000 k( 279) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0020000 k( 280) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0020000 k( 281) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0020000 k( 282) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0010000 Dense grid: 10641 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 6531 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 48, 20) NL pseudopotentials 0.01 Mb ( 24, 34) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 296) G-vector shells 0.00 Mb ( 86) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 48, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 11.99819, renormalised to 12.00000 Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 13.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.8 total cpu time spent up to now is 11.4 secs total energy = -125.14562581 Ry Harris-Foulkes estimate = -125.15638425 Ry estimated scf accuracy < 0.01966635 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -125.14889739 Ry Harris-Foulkes estimate = -125.14903613 Ry estimated scf accuracy < 0.00039491 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 2.5 total cpu time spent up to now is 21.1 secs total energy = -125.14895670 Ry Harris-Foulkes estimate = -125.14895610 Ry estimated scf accuracy < 0.00003109 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.6 secs total energy = -125.14895811 Ry Harris-Foulkes estimate = -125.14895811 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 2.6 total cpu time spent up to now is 29.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 791 PWs) bands (ev): -46.2609 -46.2609 -20.2856 -20.2856 -12.3549 -12.3549 -12.3549 -12.3549 7.8638 7.8638 16.4683 16.4683 16.4683 16.4683 16.8076 16.8076 19.5342 19.5342 19.5342 19.5342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 813 PWs) bands (ev): -46.2530 -46.2530 -20.3118 -20.3118 -12.4438 -12.4438 -12.3723 -12.3723 8.2476 8.2476 16.2640 16.2640 16.4289 16.4289 17.0173 17.0173 19.1242 19.1242 19.5238 19.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 818 PWs) bands (ev): -46.2323 -46.2323 -20.3793 -20.3793 -12.6661 -12.6661 -12.4164 -12.4164 9.2811 9.2811 15.6814 15.6814 15.8588 15.8588 18.0709 18.0709 18.8535 18.8535 19.5830 19.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 812 PWs) bands (ev): -46.2065 -46.2065 -20.4631 -20.4631 -12.9249 -12.9249 -12.4688 -12.4688 10.5576 10.5576 15.0502 15.0502 15.3065 15.3065 19.1342 19.1342 19.6611 19.6611 19.9528 19.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2914 0.2914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 810 PWs) bands (ev): -46.1856 -46.1856 -20.5314 -20.5314 -13.1229 -13.1229 -12.5102 -12.5102 11.3564 11.3564 14.6081 14.6081 15.6097 15.6097 19.4058 19.4058 20.1867 20.1867 21.8467 21.8467 occupation numbers 1.0000 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 0.0000-0.6124 ( 814 PWs) bands (ev): -46.1776 -46.1776 -20.5578 -20.5578 -13.1963 -13.1963 -12.5257 -12.5257 11.5210 11.5210 14.4519 14.4519 16.1463 16.1463 19.3546 19.3546 20.4092 20.4092 23.0651 23.0651 occupation numbers 1.0000 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 0.1061 0.0612 ( 813 PWs) bands (ev): -46.2530 -46.2530 -20.3118 -20.3118 -12.4438 -12.4438 -12.3723 -12.3723 8.2476 8.2476 16.2640 16.2640 16.4289 16.4289 17.0173 17.0173 19.1242 19.1242 19.5238 19.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1061 0.1837 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1061 0.3062 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1061 0.4287 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1061 0.5511 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 0.2121 0.1225 ( 818 PWs) bands (ev): -46.2323 -46.2323 -20.3793 -20.3793 -12.6661 -12.6661 -12.4164 -12.4164 9.2811 9.2811 15.6814 15.6814 15.8588 15.8588 18.0709 18.0709 18.8535 18.8535 19.5830 19.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.2449 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.3674 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.4899 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.6124 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 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 0.2121-0.0000 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182 0.1837 ( 812 PWs) bands (ev): -46.2065 -46.2065 -20.4631 -20.4631 -12.9249 -12.9249 -12.4688 -12.4688 10.5576 10.5576 15.0502 15.0502 15.3065 15.3065 19.1342 19.1342 19.6611 19.6611 19.9528 19.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2914 0.2914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182 0.3062 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182 0.4287 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182 0.5511 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182-0.0612 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 810 PWs) bands (ev): -46.1856 -46.1856 -20.5314 -20.5314 -13.1229 -13.1229 -12.5102 -12.5102 11.3564 11.3564 14.6081 14.6081 15.6097 15.6097 19.4058 19.4058 20.1867 20.1867 21.8467 21.8467 occupation numbers 1.0000 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 0.4243 0.3674 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 0.4243 0.4899 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 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 0.4243 0.6124 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.1225 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.0000 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 814 PWs) bands (ev): -46.1776 -46.1776 -20.5578 -20.5578 -13.1963 -13.1963 -12.5257 -12.5257 11.5210 11.5210 14.4519 14.4519 16.1463 16.1463 19.3546 19.3546 20.4092 20.4092 23.0651 23.0651 occupation numbers 1.0000 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 = 0.0000-0.5303-0.1837 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 = 0.0000-0.5303-0.0612 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.0612 ( 813 PWs) bands (ev): -46.2530 -46.2530 -20.3118 -20.3118 -12.4438 -12.4438 -12.3723 -12.3723 8.2476 8.2476 16.2640 16.2640 16.4289 16.4289 17.0173 17.0173 19.1242 19.1242 19.5238 19.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.1837 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.3062 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.4287 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.5511 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414 0.1225 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414 0.2449 ( 821 PWs) bands (ev): -46.2214 -46.2214 -20.4158 -20.4158 -12.7775 -12.7775 -12.4447 -12.4447 9.9212 9.9212 15.2512 15.2512 15.2990 15.2990 19.1495 19.1495 19.2336 19.2336 19.5676 19.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414 0.3674 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414 0.4899 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414 0.6124 ( 812 PWs) bands (ev): -46.1757 -46.1757 -20.5631 -20.5631 -13.1584 -13.1584 -12.6187 -12.6187 12.2887 12.2887 14.2675 14.2675 15.5966 15.5966 19.6930 19.6930 20.4719 20.4719 23.8358 23.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414-0.0000 ( 811 PWs) bands (ev): -46.2453 -46.2453 -20.3362 -20.3362 -12.4882 -12.4882 -12.4282 -12.4282 8.6210 8.6210 16.3198 16.3198 16.5012 16.5012 16.9931 16.9931 18.2185 18.2185 19.9829 19.9829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475 0.1837 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475 0.3062 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475 0.4287 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475 0.5511 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475-0.0612 ( 816 PWs) bands (ev): -46.2250 -46.2250 -20.4006 -20.4006 -12.6864 -12.6864 -12.4841 -12.4841 9.6279 9.6279 15.9152 15.9152 16.0043 16.0043 17.6132 17.6132 17.9785 17.9785 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536 0.2449 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536 0.3674 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536 0.4899 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536 0.6124 ( 814 PWs) bands (ev): -46.1716 -46.1716 -20.5746 -20.5746 -13.0930 -13.0930 -12.7672 -12.7672 13.5066 13.5066 14.3465 14.3465 14.7602 14.7602 20.2067 20.2067 20.4603 20.4603 21.8560 21.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536-0.1225 ( 822 PWs) bands (ev): -46.1999 -46.1999 -20.4810 -20.4810 -12.9333 -12.9333 -12.5355 -12.5355 10.8875 10.8875 15.1579 15.1579 15.4003 15.4003 18.0692 18.0692 19.6308 19.6308 20.4348 20.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536-0.0000 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4596 0.3062 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4596 0.4287 ( 812 PWs) bands (ev): -46.1757 -46.1757 -20.5631 -20.5631 -13.1584 -13.1584 -12.6187 -12.6187 12.2887 12.2887 14.2675 14.2675 15.5966 15.5966 19.6930 19.6930 20.4719 20.4719 23.8358 23.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4596 0.5511 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4596-0.1837 ( 812 PWs) bands (ev): -46.1795 -46.1795 -20.5459 -20.5459 -13.1232 -13.1232 -12.5745 -12.5745 11.7031 11.7031 14.9594 14.9594 15.1739 15.1739 18.5024 18.5024 20.5292 20.5292 21.7331 21.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4596-0.0612 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950-0.2449 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950-0.1225 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950 0.0000 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950-0.8573 ( 814 PWs) bands (ev): -46.1717 -46.1717 -20.5711 -20.5711 -13.1939 -13.1939 -12.5891 -12.5891 11.8679 11.8679 14.8200 14.8200 15.5242 15.5242 18.3808 18.3808 20.9504 20.9504 22.9660 22.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950-0.7348 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950-0.6124 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.1837 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.0612 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889 0.3062 ( 812 PWs) bands (ev): -46.1795 -46.1795 -20.5459 -20.5459 -13.1232 -13.1232 -12.5745 -12.5745 11.7031 11.7031 14.9594 14.9594 15.1739 15.1739 18.5024 18.5024 20.5292 20.5292 21.7331 21.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.7961 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.6736 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828-0.1225 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828 0.0000 ( 821 PWs) bands (ev): -46.2214 -46.2214 -20.4158 -20.4158 -12.7775 -12.7775 -12.4447 -12.4447 9.9212 9.9212 15.2512 15.2512 15.2990 15.2990 19.1495 19.1495 19.2336 19.2336 19.5676 19.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828 0.2449 ( 822 PWs) bands (ev): -46.1999 -46.1999 -20.4810 -20.4810 -12.9333 -12.9333 -12.5355 -12.5355 10.8875 10.8875 15.1579 15.1579 15.4003 15.4003 18.0692 18.0692 19.6308 19.6308 20.4348 20.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828 0.3674 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828-0.7348 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828-0.6124 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1768-0.0612 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1768 0.1837 ( 816 PWs) bands (ev): -46.2250 -46.2250 -20.4006 -20.4006 -12.6864 -12.6864 -12.4841 -12.4841 9.6279 9.6279 15.9152 15.9152 16.0043 16.0043 17.6132 17.6132 17.9785 17.9785 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1768 0.3062 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1768 0.4287 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1768-0.6736 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707 0.0000 ( 813 PWs) bands (ev): -46.2530 -46.2530 -20.3118 -20.3118 -12.4438 -12.4438 -12.3723 -12.3723 8.2476 8.2476 16.2640 16.2640 16.4289 16.4289 17.0173 17.0173 19.1242 19.1242 19.5238 19.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707 0.1225 ( 811 PWs) bands (ev): -46.2453 -46.2453 -20.3362 -20.3362 -12.4882 -12.4882 -12.4282 -12.4282 8.6210 8.6210 16.3198 16.3198 16.5012 16.5012 16.9931 16.9931 18.2185 18.2185 19.9829 19.9829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707 0.2449 ( 816 PWs) bands (ev): -46.2250 -46.2250 -20.4006 -20.4006 -12.6864 -12.6864 -12.4841 -12.4841 9.6279 9.6279 15.9152 15.9152 16.0043 16.0043 17.6132 17.6132 17.9785 17.9785 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707 0.3674 ( 822 PWs) bands (ev): -46.1999 -46.1999 -20.4810 -20.4810 -12.9333 -12.9333 -12.5355 -12.5355 10.8875 10.8875 15.1579 15.1579 15.4003 15.4003 18.0692 18.0692 19.6308 19.6308 20.4348 20.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707 0.4899 ( 812 PWs) bands (ev): -46.1795 -46.1795 -20.5459 -20.5459 -13.1232 -13.1232 -12.5745 -12.5745 11.7031 11.7031 14.9594 14.9594 15.1739 15.1739 18.5024 18.5024 20.5292 20.5292 21.7331 21.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707-0.6124 ( 814 PWs) bands (ev): -46.1717 -46.1717 -20.5711 -20.5711 -13.1939 -13.1939 -12.5891 -12.5891 11.8679 11.8679 14.8200 14.8200 15.5242 15.5242 18.3808 18.3808 20.9504 20.9504 22.9660 22.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.1225 ( 818 PWs) bands (ev): -46.2323 -46.2323 -20.3793 -20.3793 -12.6661 -12.6661 -12.4164 -12.4164 9.2811 9.2811 15.6814 15.6814 15.8588 15.8588 18.0709 18.0709 18.8535 18.8535 19.5830 19.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.2449 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.4899 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.6124 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707-0.0000 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768 0.1837 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768 0.3062 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768 0.4287 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768 0.5511 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768-0.0612 ( 816 PWs) bands (ev): -46.2250 -46.2250 -20.4006 -20.4006 -12.6864 -12.6864 -12.4841 -12.4841 9.6279 9.6279 15.9152 15.9152 16.0043 16.0043 17.6132 17.6132 17.9785 17.9785 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.3674 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.4899 ( 814 PWs) bands (ev): -46.1759 -46.1759 -20.5624 -20.5624 -13.0654 -13.0654 -12.7492 -12.7492 13.6345 13.6345 14.1999 14.1999 14.3575 14.3575 20.2824 20.2824 20.4946 20.4946 22.6193 22.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.6124 ( 806 PWs) bands (ev): -46.1727 -46.1727 -20.5719 -20.5719 -13.0344 -13.0344 -12.8299 -12.8299 13.7865 13.7865 14.2672 14.2672 14.7599 14.7599 20.4125 20.4125 20.5811 20.5811 21.4583 21.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.1225 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 819 PWs) bands (ev): -46.2061 -46.2061 -20.4570 -20.4570 -12.7717 -12.7717 -12.6228 -12.6228 10.5529 10.5529 15.8378 15.8378 16.3458 16.3458 16.6809 16.6809 18.0472 18.0472 20.6035 20.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889 0.3062 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889 0.4287 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889 0.5511 ( 806 PWs) bands (ev): -46.1727 -46.1727 -20.5719 -20.5719 -13.0344 -13.0344 -12.8299 -12.8299 13.7865 13.7865 14.2672 14.2672 14.7599 14.7599 20.4125 20.4125 20.5811 20.5811 21.4583 21.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889-0.1837 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889-0.0612 ( 813 PWs) bands (ev): -46.1826 -46.1826 -20.5271 -20.5271 -12.9568 -12.9568 -12.7007 -12.7007 11.7083 11.7083 14.7053 14.7053 16.3073 16.3073 17.1695 17.1695 19.3795 19.3795 20.3387 20.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.4899 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 814 PWs) bands (ev): -46.1759 -46.1759 -20.5624 -20.5624 -13.0654 -13.0654 -12.7492 -12.7492 13.6345 13.6345 14.1999 14.1999 14.3575 14.3575 20.2824 20.2824 20.4946 20.4946 22.6193 22.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.2449 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 805 PWs) bands (ev): -46.1634 -46.1634 -20.5842 -20.5842 -13.1223 -13.1223 -12.7381 -12.7381 12.5075 12.5075 14.2144 14.2144 16.0184 16.0184 17.4190 17.4190 20.6851 20.6851 21.4612 21.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.0000 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596-0.1837 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596-0.0612 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596 0.3062 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596-0.7961 ( 808 PWs) bands (ev): -46.1561 -46.1561 -20.6064 -20.6064 -13.1853 -13.1853 -12.7507 -12.7507 12.6407 12.6407 14.3331 14.3331 15.8943 15.8943 17.1514 17.1514 21.8150 21.8150 22.7302 22.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596-0.6736 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.1225 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.0000 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.2449 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.3674 ( 805 PWs) bands (ev): -46.1634 -46.1634 -20.5842 -20.5842 -13.1223 -13.1223 -12.7381 -12.7381 12.5075 12.5075 14.2144 14.2144 16.0184 16.0184 17.4190 17.4190 20.6851 20.6851 21.4612 21.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.7348 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 805 PWs) bands (ev): -46.1441 -46.1441 -20.6353 -20.6353 -13.1868 -13.1868 -12.8667 -12.8667 13.3800 13.3800 13.5670 13.5670 15.2591 15.2591 19.6541 19.6541 20.0624 20.0624 23.7483 23.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2475-0.0612 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2475 0.1837 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2475 0.3062 ( 813 PWs) bands (ev): -46.1826 -46.1826 -20.5271 -20.5271 -12.9568 -12.9568 -12.7007 -12.7007 11.7083 11.7083 14.7053 14.7053 16.3073 16.3073 17.1695 17.1695 19.3795 19.3795 20.3387 20.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2475 0.4287 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2475-0.6736 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.0000 ( 818 PWs) bands (ev): -46.2323 -46.2323 -20.3793 -20.3793 -12.6661 -12.6661 -12.4164 -12.4164 9.2811 9.2811 15.6814 15.6814 15.8588 15.8588 18.0709 18.0709 18.8535 18.8535 19.5830 19.5830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.1225 ( 816 PWs) bands (ev): -46.2250 -46.2250 -20.4006 -20.4006 -12.6864 -12.6864 -12.4841 -12.4841 9.6279 9.6279 15.9152 15.9152 16.0043 16.0043 17.6132 17.6132 17.9785 17.9785 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.2449 ( 819 PWs) bands (ev): -46.2061 -46.2061 -20.4570 -20.4570 -12.7717 -12.7717 -12.6228 -12.6228 10.5529 10.5529 15.8378 15.8378 16.3458 16.3458 16.6809 16.6809 18.0472 18.0472 20.6035 20.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.3674 ( 813 PWs) bands (ev): -46.1826 -46.1826 -20.5271 -20.5271 -12.9568 -12.9568 -12.7007 -12.7007 11.7083 11.7083 14.7053 14.7053 16.3073 16.3073 17.1695 17.1695 19.3795 19.3795 20.3387 20.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.4899 ( 805 PWs) bands (ev): -46.1634 -46.1634 -20.5842 -20.5842 -13.1223 -13.1223 -12.7381 -12.7381 12.5075 12.5075 14.2144 14.2144 16.0184 16.0184 17.4190 17.4190 20.6851 20.6851 21.4612 21.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414-0.6124 ( 808 PWs) bands (ev): -46.1561 -46.1561 -20.6064 -20.6064 -13.1853 -13.1853 -12.7507 -12.7507 12.6407 12.6407 14.3331 14.3331 15.8943 15.8943 17.1514 17.1514 21.8150 21.8150 22.7302 22.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0354 0.0612 ( 817 PWs) bands (ev): -46.2387 -46.2387 -20.3584 -20.3584 -12.5942 -12.5942 -12.4077 -12.4077 8.9629 8.9629 15.9119 15.9119 15.9821 15.9821 17.7623 17.7623 18.6727 18.6727 19.7049 19.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0354 0.1837 ( 816 PWs) bands (ev): -46.2250 -46.2250 -20.4006 -20.4006 -12.6864 -12.6864 -12.4841 -12.4841 9.6279 9.6279 15.9152 15.9152 16.0043 16.0043 17.6132 17.6132 17.9785 17.9785 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0354 0.3062 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0354 0.4287 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0354 0.5511 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.1837 ( 812 PWs) bands (ev): -46.2065 -46.2065 -20.4631 -20.4631 -12.9249 -12.9249 -12.4688 -12.4688 10.5576 10.5576 15.0502 15.0502 15.3065 15.3065 19.1342 19.1342 19.6611 19.6611 19.9528 19.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2914 0.2914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.3062 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.4287 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.5511 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061-0.0612 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121 0.2449 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121 0.3674 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121 0.4899 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121 0.6124 ( 814 PWs) bands (ev): -46.1716 -46.1716 -20.5746 -20.5746 -13.0930 -13.0930 -12.7672 -12.7672 13.5066 13.5066 14.3465 14.3465 14.7602 14.7602 20.2067 20.2067 20.4603 20.4603 21.8560 21.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121-0.1225 ( 822 PWs) bands (ev): -46.1999 -46.1999 -20.4810 -20.4810 -12.9333 -12.9333 -12.5355 -12.5355 10.8875 10.8875 15.1579 15.1579 15.4003 15.4003 18.0692 18.0692 19.6308 19.6308 20.4348 20.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121-0.0000 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182 0.3062 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182 0.4287 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182 0.5511 ( 806 PWs) bands (ev): -46.1727 -46.1727 -20.5719 -20.5719 -13.0344 -13.0344 -12.8299 -12.8299 13.7865 13.7865 14.2672 14.2672 14.7599 14.7599 20.4125 20.4125 20.5811 20.5811 21.4583 21.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182-0.1837 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182-0.0612 ( 813 PWs) bands (ev): -46.1826 -46.1826 -20.5271 -20.5271 -12.9568 -12.9568 -12.7007 -12.7007 11.7083 11.7083 14.7053 14.7053 16.3073 16.3073 17.1695 17.1695 19.3795 19.3795 20.3387 20.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4243 0.3674 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4243 0.4899 ( 814 PWs) bands (ev): -46.1716 -46.1716 -20.5746 -20.5746 -13.0930 -13.0930 -12.7672 -12.7672 13.5066 13.5066 14.3465 14.3465 14.7602 14.7602 20.2067 20.2067 20.4603 20.4603 21.8560 21.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4243 0.6124 ( 806 PWs) bands (ev): -46.1727 -46.1727 -20.5719 -20.5719 -13.0344 -13.0344 -12.8299 -12.8299 13.7865 13.7865 14.2672 14.2672 14.7599 14.7599 20.4125 20.4125 20.5811 20.5811 21.4583 21.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4243-0.2449 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4243-0.1225 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4243-0.0000 ( 811 PWs) bands (ev): -46.1610 -46.1610 -20.5853 -20.5853 -13.0109 -13.0109 -12.8684 -12.8684 12.5298 12.5298 13.9155 13.9155 17.1357 17.1357 17.6129 17.6129 19.6276 19.6276 19.7515 19.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5303 0.4287 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5303 0.5511 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5303 0.9186 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5303-0.1837 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5303-0.0612 ( 809 PWs) bands (ev): -46.1436 -46.1436 -20.6330 -20.6330 -13.1186 -13.1186 -12.9314 -12.9314 12.9286 12.9286 13.3009 13.3009 17.3880 17.3880 17.9104 17.9104 20.4962 20.4962 21.1834 21.1834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243-0.1225 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243 0.0000 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243 0.2449 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243 0.3674 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243-0.7348 ( 806 PWs) bands (ev): -46.1369 -46.1369 -20.6513 -20.6513 -13.1705 -13.1705 -12.9426 -12.9426 12.8720 12.8720 13.2502 13.2502 17.2879 17.2879 17.8257 17.8257 22.2445 22.2445 22.4673 22.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243-0.6124 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3182-0.0612 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3182 0.1837 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3182 0.3062 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3182 0.4287 ( 809 PWs) bands (ev): -46.1436 -46.1436 -20.6330 -20.6330 -13.1186 -13.1186 -12.9314 -12.9314 12.9286 12.9286 13.3009 13.3009 17.3880 17.3880 17.9104 17.9104 20.4962 20.4962 21.1834 21.1834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.3182-0.6736 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121-0.0000 ( 812 PWs) bands (ev): -46.2065 -46.2065 -20.4631 -20.4631 -12.9249 -12.9249 -12.4688 -12.4688 10.5576 10.5576 15.0502 15.0502 15.3065 15.3065 19.1342 19.1342 19.6611 19.6611 19.9528 19.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2914 0.2914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121 0.1225 ( 822 PWs) bands (ev): -46.1999 -46.1999 -20.4810 -20.4810 -12.9333 -12.9333 -12.5355 -12.5355 10.8875 10.8875 15.1579 15.1579 15.4003 15.4003 18.0692 18.0692 19.6308 19.6308 20.4348 20.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121 0.2449 ( 813 PWs) bands (ev): -46.1826 -46.1826 -20.5271 -20.5271 -12.9568 -12.9568 -12.7007 -12.7007 11.7083 11.7083 14.7053 14.7053 16.3073 16.3073 17.1695 17.1695 19.3795 19.3795 20.3387 20.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121 0.3674 ( 811 PWs) bands (ev): -46.1610 -46.1610 -20.5853 -20.5853 -13.0109 -13.0109 -12.8684 -12.8684 12.5298 12.5298 13.9155 13.9155 17.1357 17.1357 17.6129 17.6129 19.6276 19.6276 19.7515 19.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121 0.4899 ( 809 PWs) bands (ev): -46.1436 -46.1436 -20.6330 -20.6330 -13.1186 -13.1186 -12.9314 -12.9314 12.9286 12.9286 13.3009 13.3009 17.3880 17.3880 17.9104 17.9104 20.4962 20.4962 21.1834 21.1834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121-0.6124 ( 806 PWs) bands (ev): -46.1369 -46.1369 -20.6513 -20.6513 -13.1705 -13.1705 -12.9426 -12.9426 12.8720 12.8720 13.2502 13.2502 17.2879 17.2879 17.8257 17.8257 22.2445 22.2445 22.4673 22.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1061 0.0612 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1061 0.1837 ( 820 PWs) bands (ev): -46.2029 -46.2029 -20.4694 -20.4694 -12.8667 -12.8667 -12.5672 -12.5672 10.7601 10.7601 15.1970 15.1970 15.8479 15.8479 17.4519 17.4519 19.0708 19.0708 20.5280 20.5280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1061 0.3062 ( 813 PWs) bands (ev): -46.1826 -46.1826 -20.5271 -20.5271 -12.9568 -12.9568 -12.7007 -12.7007 11.7083 11.7083 14.7053 14.7053 16.3073 16.3073 17.1695 17.1695 19.3795 19.3795 20.3387 20.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1061 0.4287 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1061 0.5511 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.1225 ( 817 PWs) bands (ev): -46.2154 -46.2154 -20.4337 -20.4337 -12.8234 -12.8234 -12.4671 -12.4671 10.1746 10.1746 15.2514 15.2514 15.3832 15.3832 18.6208 18.6208 19.2162 19.2162 20.0097 20.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.2449 ( 822 PWs) bands (ev): -46.1999 -46.1999 -20.4810 -20.4810 -12.9333 -12.9333 -12.5355 -12.5355 10.8875 10.8875 15.1579 15.1579 15.4003 15.4003 18.0692 18.0692 19.6308 19.6308 20.4348 20.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.3674 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.4899 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.6124 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000-0.0000 ( 821 PWs) bands (ev): -46.2214 -46.2214 -20.4158 -20.4158 -12.7775 -12.7775 -12.4447 -12.4447 9.9212 9.9212 15.2512 15.2512 15.2990 15.2990 19.1495 19.1495 19.2336 19.2336 19.5676 19.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 810 PWs) bands (ev): -46.1856 -46.1856 -20.5314 -20.5314 -13.1229 -13.1229 -12.5102 -12.5102 11.3564 11.3564 14.6081 14.6081 15.6097 15.6097 19.4058 19.4058 20.1867 20.1867 21.8467 21.8467 occupation numbers 1.0000 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 = 0.4000 0.1414 0.3674 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 = 0.4000 0.1414 0.4899 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 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 = 0.4000 0.1414 0.6124 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.1225 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2475 0.3062 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 = 0.4000 0.2475 0.4287 ( 812 PWs) bands (ev): -46.1757 -46.1757 -20.5631 -20.5631 -13.1584 -13.1584 -12.6187 -12.6187 12.2887 12.2887 14.2675 14.2675 15.5966 15.5966 19.6930 19.6930 20.4719 20.4719 23.8358 23.8358 occupation numbers 1.0000 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 = 0.4000 0.2475 0.5511 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2475-0.1837 ( 812 PWs) bands (ev): -46.1795 -46.1795 -20.5459 -20.5459 -13.1232 -13.1232 -12.5745 -12.5745 11.7031 11.7031 14.9594 14.9594 15.1739 15.1739 18.5024 18.5024 20.5292 20.5292 21.7331 21.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2475-0.0612 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 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 = 0.4000 0.3536 0.3674 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 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 = 0.4000 0.3536 0.4899 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 814 PWs) bands (ev): -46.1759 -46.1759 -20.5624 -20.5624 -13.0654 -13.0654 -12.7492 -12.7492 13.6345 13.6345 14.1999 14.1999 14.3575 14.3575 20.2824 20.2824 20.4946 20.4946 22.6193 22.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.2449 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 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 = 0.4000 0.3536-0.1225 ( 805 PWs) bands (ev): -46.1634 -46.1634 -20.5842 -20.5842 -13.1223 -13.1223 -12.7381 -12.7381 12.5075 12.5075 14.2144 14.2144 16.0184 16.0184 17.4190 17.4190 20.6851 20.6851 21.4612 21.4612 occupation numbers 1.0000 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 = 0.4000 0.3536-0.0000 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 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 = 0.4000 0.4596 0.4287 ( 814 PWs) bands (ev): -46.1687 -46.1687 -20.5799 -20.5799 -13.1532 -13.1532 -12.7013 -12.7013 13.1983 13.1983 14.2017 14.2017 14.8152 14.8152 19.5651 19.5651 20.1644 20.1644 23.1347 23.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4596 0.5511 ( 810 PWs) bands (ev): -46.1746 -46.1746 -20.5658 -20.5658 -13.1104 -13.1104 -12.7033 -12.7033 13.0742 13.0742 14.2109 14.2109 14.9307 14.9307 19.9632 19.9632 20.4615 20.4615 22.9523 22.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4596 0.9186 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4596-0.1837 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 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 = 0.4000 0.4596-0.0612 ( 809 PWs) bands (ev): -46.1436 -46.1436 -20.6330 -20.6330 -13.1186 -13.1186 -12.9314 -12.9314 12.9286 12.9286 13.3009 13.3009 17.3880 17.3880 17.9104 17.9104 20.4962 20.4962 21.1834 21.1834 occupation numbers 1.0000 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 = 0.4000 0.5657 0.4899 ( 812 PWs) bands (ev): -46.1711 -46.1711 -20.5737 -20.5737 -13.1675 -13.1675 -12.6508 -12.6508 12.5559 12.5559 14.4145 14.4145 15.2095 15.2095 19.1693 19.1693 20.5045 20.5045 23.8329 23.8329 occupation numbers 1.0000 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 = 0.4000 0.5657 0.6124 ( 812 PWs) bands (ev): -46.1757 -46.1757 -20.5631 -20.5631 -13.1584 -13.1584 -12.6187 -12.6187 12.2887 12.2887 14.2675 14.2675 15.5966 15.5966 19.6930 19.6930 20.4719 20.4719 23.8358 23.8358 occupation numbers 1.0000 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 = 0.4000 0.5657 0.8573 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 805 PWs) bands (ev): -46.1441 -46.1441 -20.6353 -20.6353 -13.1868 -13.1868 -12.8667 -12.8667 13.3800 13.3800 13.5670 13.5670 15.2591 15.2591 19.6541 19.6541 20.0624 20.0624 23.7483 23.7483 occupation numbers 1.0000 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 = 0.4000 0.5657-0.1225 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 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 = 0.4000 0.5657-0.0000 ( 820 PWs) bands (ev): -46.1275 -46.1275 -20.6735 -20.6735 -13.1240 -13.1240 -13.0707 -13.0707 12.6812 12.6812 12.6895 12.6895 18.8520 18.8520 19.6014 19.6014 20.7172 20.7172 21.3343 21.3343 occupation numbers 1.0000 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 = 0.4000-0.3889-0.0612 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 = 0.4000-0.3889 0.1837 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 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 = 0.4000-0.3889 0.3062 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 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 = 0.4000-0.3889 0.4287 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 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 = 0.4000-0.3889-0.6736 ( 820 PWs) bands (ev): -46.1213 -46.1213 -20.6890 -20.6890 -13.1552 -13.1552 -13.0926 -13.0926 12.4687 12.4687 12.5192 12.5192 19.2749 19.2749 20.0614 20.0614 22.2238 22.2238 22.3073 22.3073 occupation numbers 1.0000 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 = 0.4000-0.2828-0.0000 ( 810 PWs) bands (ev): -46.1856 -46.1856 -20.5314 -20.5314 -13.1229 -13.1229 -12.5102 -12.5102 11.3564 11.3564 14.6081 14.6081 15.6097 15.6097 19.4058 19.4058 20.1867 20.1867 21.8467 21.8467 occupation numbers 1.0000 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 = 0.4000-0.2828 0.1225 ( 812 PWs) bands (ev): -46.1795 -46.1795 -20.5459 -20.5459 -13.1232 -13.1232 -12.5745 -12.5745 11.7031 11.7031 14.9594 14.9594 15.1739 15.1739 18.5024 18.5024 20.5292 20.5292 21.7331 21.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.2449 ( 805 PWs) bands (ev): -46.1634 -46.1634 -20.5842 -20.5842 -13.1223 -13.1223 -12.7381 -12.7381 12.5075 12.5075 14.2144 14.2144 16.0184 16.0184 17.4190 17.4190 20.6851 20.6851 21.4612 21.4612 occupation numbers 1.0000 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 = 0.4000-0.2828 0.3674 ( 809 PWs) bands (ev): -46.1436 -46.1436 -20.6330 -20.6330 -13.1186 -13.1186 -12.9314 -12.9314 12.9286 12.9286 13.3009 13.3009 17.3880 17.3880 17.9104 17.9104 20.4962 20.4962 21.1834 21.1834 occupation numbers 1.0000 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 = 0.4000-0.2828 0.4899 ( 820 PWs) bands (ev): -46.1275 -46.1275 -20.6735 -20.6735 -13.1240 -13.1240 -13.0707 -13.0707 12.6812 12.6812 12.6895 12.6895 18.8520 18.8520 19.6014 19.6014 20.7172 20.7172 21.3343 21.3343 occupation numbers 1.0000 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 = 0.4000-0.2828-0.6124 ( 820 PWs) bands (ev): -46.1213 -46.1213 -20.6890 -20.6890 -13.1552 -13.1552 -13.0926 -13.0926 12.4687 12.4687 12.5192 12.5192 19.2749 19.2749 20.0614 20.0614 22.2238 22.2238 22.3073 22.3073 occupation numbers 1.0000 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 = 0.4000-0.1768 0.0612 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1768 0.1837 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 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 = 0.4000-0.1768 0.3062 ( 811 PWs) bands (ev): -46.1621 -46.1621 -20.5853 -20.5853 -13.0807 -13.0807 -12.7914 -12.7914 12.6457 12.6457 13.9300 13.9300 16.3036 16.3036 17.7486 17.7486 19.7488 19.7488 21.1423 21.1423 occupation numbers 1.0000 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 = 0.4000-0.1768 0.4287 ( 809 PWs) bands (ev): -46.1436 -46.1436 -20.6330 -20.6330 -13.1186 -13.1186 -12.9314 -12.9314 12.9286 12.9286 13.3009 13.3009 17.3880 17.3880 17.9104 17.9104 20.4962 20.4962 21.1834 21.1834 occupation numbers 1.0000 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 = 0.4000-0.1768 0.5511 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 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 = 0.4000-0.0707 0.1225 ( 821 PWs) bands (ev): -46.1946 -46.1946 -20.5004 -20.5004 -12.9929 -12.9929 -12.5501 -12.5501 11.4027 11.4027 14.6105 14.6105 15.0946 15.0946 18.6981 18.6981 20.2790 20.2790 21.0243 21.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.2449 ( 809 PWs) bands (ev): -46.1807 -46.1807 -20.5380 -20.5380 -13.0555 -13.0555 -12.6299 -12.6299 11.8983 11.8983 14.5392 14.5392 15.5233 15.5233 17.9872 17.9872 20.1478 20.1478 21.2025 21.2025 occupation numbers 1.0000 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 = 0.4000-0.0707 0.3674 ( 805 PWs) bands (ev): -46.1634 -46.1634 -20.5842 -20.5842 -13.1223 -13.1223 -12.7381 -12.7381 12.5075 12.5075 14.2144 14.2144 16.0184 16.0184 17.4190 17.4190 20.6851 20.6851 21.4612 21.4612 occupation numbers 1.0000 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 = 0.4000-0.0707 0.4899 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 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 = 0.4000-0.0707 0.6124 ( 805 PWs) bands (ev): -46.1441 -46.1441 -20.6353 -20.6353 -13.1868 -13.1868 -12.8667 -12.8667 13.3800 13.3800 13.5670 13.5670 15.2591 15.2591 19.6541 19.6541 20.0624 20.0624 23.7483 23.7483 occupation numbers 1.0000 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 = 0.4000-0.0707-0.0000 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0354 0.1837 ( 810 PWs) bands (ev): -46.1921 -46.1921 -20.5091 -20.5091 -13.0407 -13.0407 -12.5248 -12.5248 11.3247 11.3247 14.7544 14.7544 15.1431 15.1431 19.0388 19.0388 20.2065 20.2065 21.1633 21.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0354 0.3062 ( 812 PWs) bands (ev): -46.1795 -46.1795 -20.5459 -20.5459 -13.1232 -13.1232 -12.5745 -12.5745 11.7031 11.7031 14.9594 14.9594 15.1739 15.1739 18.5024 18.5024 20.5292 20.5292 21.7331 21.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0354 0.4287 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 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 = 0.4000 0.0354 0.5511 ( 806 PWs) bands (ev): -46.1591 -46.1591 -20.6012 -20.6012 -13.1838 -13.1838 -12.7407 -12.7407 13.3155 13.3155 14.2851 14.2851 14.5562 14.5562 18.9289 18.9289 20.3237 20.3237 23.6717 23.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0354-0.0612 ( 815 PWs) bands (ev): -46.1999 -46.1999 -20.4857 -20.4857 -12.9662 -12.9662 -12.5215 -12.5215 11.2180 11.2180 14.6786 14.6786 14.8117 14.8117 19.4205 19.4205 19.9353 19.9353 21.0762 21.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1768-0.3062 ( 814 PWs) bands (ev): -46.1776 -46.1776 -20.5578 -20.5578 -13.1963 -13.1963 -12.5257 -12.5257 11.5210 11.5210 14.4519 14.4519 16.1463 16.1463 19.3546 19.3546 20.4092 20.4092 23.0651 23.0651 occupation numbers 1.0000 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 =-0.5000-0.1768-0.1837 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 =-0.5000-0.1768-0.0612 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0707-0.2449 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0707-0.1225 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0707 0.0000 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0707-0.8573 ( 814 PWs) bands (ev): -46.1717 -46.1717 -20.5711 -20.5711 -13.1939 -13.1939 -12.5891 -12.5891 11.8679 11.8679 14.8200 14.8200 15.5242 15.5242 18.3808 18.3808 20.9504 20.9504 22.9660 22.9660 occupation numbers 1.0000 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 =-0.5000-0.0707-0.7348 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 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 =-0.5000-0.0707-0.6124 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0354-0.1837 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0354-0.0612 ( 811 PWs) bands (ev): -46.1842 -46.1842 -20.5357 -20.5357 -13.0657 -13.0657 -12.6225 -12.6225 12.4766 12.4766 14.2760 14.2760 14.5690 14.5690 19.7401 19.7401 20.3103 20.3103 23.0096 23.0096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0354 0.3062 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 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 =-0.5000 0.0354-0.7961 ( 808 PWs) bands (ev): -46.1561 -46.1561 -20.6064 -20.6064 -13.1853 -13.1853 -12.7507 -12.7507 12.6407 12.6407 14.3331 14.3331 15.8943 15.8943 17.1514 17.1514 21.8149 21.8150 22.7302 22.7302 occupation numbers 1.0000 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 =-0.5000 0.0354-0.6736 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 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 =-0.5000 0.1414-0.1225 ( 816 PWs) bands (ev): -46.1776 -46.1776 -20.5536 -20.5536 -13.1202 -13.1202 -12.6227 -12.6227 12.3457 12.3457 14.3662 14.3662 15.0484 15.0484 19.0931 19.0931 20.2896 20.2896 22.9865 22.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3186 0.3186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1414 0.0000 ( 815 PWs) bands (ev): -46.1824 -46.1824 -20.5418 -20.5418 -13.1066 -13.1066 -12.5914 -12.5914 12.1194 12.1194 14.3740 14.3740 15.0429 15.0429 19.6758 19.6758 20.3201 20.3201 22.9150 22.9150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4126 0.4126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1414 0.2449 ( 802 PWs) bands (ev): -46.1650 -46.1650 -20.5837 -20.5837 -13.1488 -13.1488 -12.7099 -12.7099 12.9205 12.9205 14.0241 14.0241 15.2284 15.2284 18.5851 18.5851 19.9256 19.9256 23.3079 23.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1414 0.3674 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 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 =-0.5000 0.1414-0.7348 ( 806 PWs) bands (ev): -46.1369 -46.1369 -20.6513 -20.6513 -13.1705 -13.1705 -12.9426 -12.9426 12.8720 12.8720 13.2502 13.2502 17.2879 17.2879 17.8257 17.8257 22.2445 22.2445 22.4673 22.4673 occupation numbers 1.0000 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 =-0.5000 0.1414-0.6124 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 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 =-0.5000 0.2475-0.0612 ( 813 PWs) bands (ev): -46.1776 -46.1776 -20.5561 -20.5561 -13.1700 -13.1700 -12.5598 -12.5598 11.7738 11.7738 14.5046 14.5046 15.6787 15.6787 19.2171 19.2171 20.4568 20.4568 22.9633 22.9633 occupation numbers 1.0000 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 =-0.5000 0.2475 0.1837 ( 810 PWs) bands (ev): -46.1669 -46.1669 -20.5807 -20.5807 -13.1715 -13.1715 -12.6647 -12.6647 12.3903 12.3903 14.6854 14.6854 15.1797 15.1797 18.1150 18.1150 20.7444 20.7444 23.0819 23.0819 occupation numbers 1.0000 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 =-0.5000 0.2475 0.3062 ( 805 PWs) bands (ev): -46.1495 -46.1495 -20.6212 -20.6212 -13.1698 -13.1698 -12.8306 -12.8306 13.0787 13.0787 13.7312 13.7312 15.7649 15.7649 18.1563 18.1563 20.6765 20.6765 23.2434 23.2434 occupation numbers 1.0000 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 =-0.5000 0.2475 0.4287 ( 813 PWs) bands (ev): -46.1321 -46.1321 -20.6629 -20.6629 -13.1631 -13.1631 -12.9929 -12.9929 12.8593 12.8593 12.9484 12.9484 17.2677 17.2677 19.4480 19.4480 20.7642 20.7642 23.1109 23.1109 occupation numbers 1.0000 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 =-0.5000 0.2475-0.6736 ( 820 PWs) bands (ev): -46.1213 -46.1213 -20.6890 -20.6890 -13.1552 -13.1552 -13.0926 -13.0926 12.4687 12.4687 12.5192 12.5192 19.2749 19.2749 20.0614 20.0614 22.2238 22.2238 22.3073 22.3073 occupation numbers 1.0000 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 =-0.5000-0.7071-0.6124 ( 814 PWs) bands (ev): -46.1776 -46.1776 -20.5578 -20.5578 -13.1963 -13.1963 -12.5257 -12.5257 11.5210 11.5210 14.4519 14.4519 16.1463 16.1463 19.3546 19.3546 20.4092 20.4092 23.0651 23.0651 occupation numbers 1.0000 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 =-0.5000-0.7071-0.4899 ( 814 PWs) bands (ev): -46.1717 -46.1717 -20.5711 -20.5711 -13.1939 -13.1939 -12.5891 -12.5891 11.8679 11.8679 14.8200 14.8200 15.5242 15.5242 18.3808 18.3808 20.9504 20.9504 22.9660 22.9660 occupation numbers 1.0000 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 =-0.5000-0.7071-0.3674 ( 808 PWs) bands (ev): -46.1561 -46.1561 -20.6064 -20.6064 -13.1853 -13.1853 -12.7507 -12.7507 12.6407 12.6407 14.3331 14.3331 15.8943 15.8943 17.1514 17.1514 21.8150 21.8150 22.7302 22.7302 occupation numbers 1.0000 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 =-0.5000-0.7071-0.2449 ( 806 PWs) bands (ev): -46.1369 -46.1369 -20.6513 -20.6513 -13.1705 -13.1705 -12.9426 -12.9426 12.8720 12.8720 13.2502 13.2502 17.2879 17.2879 17.8257 17.8257 22.2445 22.2445 22.4673 22.4673 occupation numbers 1.0000 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 =-0.5000-0.7071-0.1225 ( 820 PWs) bands (ev): -46.1213 -46.1213 -20.6890 -20.6890 -13.1552 -13.1552 -13.0926 -13.0926 12.4687 12.4687 12.5192 12.5192 19.2749 19.2749 20.0614 20.0614 22.2238 22.2238 22.3073 22.3073 occupation numbers 1.0000 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 =-0.5000-0.7071-1.2247 ( 856 PWs) bands (ev): -46.1155 -46.1155 -20.7045 -20.7045 -13.1493 -13.1493 -13.1492 -13.1492 12.2609 12.2609 12.2609 12.2609 21.0597 21.0597 21.9898 21.9898 21.9898 21.9899 22.5035 22.5036 occupation numbers 1.0000 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 15.0381 ev ! total energy = -125.14895816 Ry Harris-Foulkes estimate = -125.14895816 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.95532561 Ry hartree contribution = 13.63585451 Ry xc contribution = -41.59647875 Ry ewald contribution = -79.23289556 Ry smearing contrib. (-TS) = -0.00011275 Ry convergence has been achieved in 5 iterations Writing output data file Hf.save init_run : 1.24s CPU 1.56s WALL ( 1 calls) electrons : 25.66s CPU 27.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.21s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 21.58s CPU 22.80s WALL ( 6 calls) sum_band : 3.99s CPU 4.11s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.07s CPU 0.07s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 3666 calls) cegterg : 21.13s CPU 21.88s WALL ( 1692 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.66s WALL ( 1692 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 12.28s CPU 12.62s WALL ( 5626 calls) s_psi : 0.39s CPU 0.36s WALL ( 5626 calls) g_psi : 0.01s CPU 0.02s WALL ( 3652 calls) cdiaghg : 7.82s CPU 8.29s WALL ( 5062 calls) cegterg:over : 0.45s CPU 0.49s WALL ( 3652 calls) cegterg:upda : 0.37s CPU 0.38s WALL ( 3652 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 1692 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 5062 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 5062 calls) cdiaghg:para : 0.62s CPU 0.64s WALL ( 10124 calls) Called by h_psi: h_psi:vloc : 11.38s CPU 11.69s WALL ( 5626 calls) h_psi:vnl : 0.87s CPU 0.91s WALL ( 5626 calls) add_vuspsi : 0.44s CPU 0.49s WALL ( 5626 calls) General routines calbec : 0.61s CPU 0.53s WALL ( 7318 calls) fft : 0.02s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 12.88s CPU 13.28s WALL ( 418664 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 7.20s CPU 7.58s WALL ( 418892 calls) PWSCF : 30.90s CPU 37.26s WALL This run was terminated on: 19:24:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=