Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:55 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 14 14 5 213 213 48 Max 15 15 6 216 216 49 Sum 531 531 201 7707 7707 1745 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.9243 a.u. unit-cell volume = 160.0635 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 5.924314 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 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: 7707 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 70, 12) NL pseudopotentials 0.01 Mb ( 35, 16) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 213) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 70, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 16, 2, 12) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 3.99784, renormalised to 4.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 7.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 2.8 total cpu time spent up to now is 7.0 secs total energy = -9.79965034 Ry Harris-Foulkes estimate = -9.80313204 Ry estimated scf accuracy < 0.00774038 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.1 total cpu time spent up to now is 9.0 secs total energy = -9.80049282 Ry Harris-Foulkes estimate = -9.80046028 Ry estimated scf accuracy < 0.00006608 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 3.5 total cpu time spent up to now is 13.7 secs total energy = -9.80060439 Ry Harris-Foulkes estimate = -9.80060963 Ry estimated scf accuracy < 0.00001341 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 1.9 total cpu time spent up to now is 17.3 secs total energy = -9.80060618 Ry Harris-Foulkes estimate = -9.80060907 Ry estimated scf accuracy < 0.00000518 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.1 total cpu time spent up to now is 21.6 secs total energy = -9.80060680 Ry Harris-Foulkes estimate = -9.80060681 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 3.6 total cpu time spent up to now is 27.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 959 PWs) bands (ev): 2.3962 2.3962 8.9818 8.9818 8.9818 8.9818 9.0641 9.0641 11.4395 11.4395 11.4395 11.4395 occupation numbers 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 ( 953 PWs) bands (ev): 2.7171 2.7171 8.8034 8.8034 8.9410 8.9410 9.3494 9.3494 11.1775 11.1775 11.4584 11.4584 occupation numbers 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 ( 951 PWs) bands (ev): 3.5835 3.5835 8.3258 8.3258 8.5920 8.5920 10.3153 10.3153 10.9595 10.9595 11.5439 11.5439 occupation numbers 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 ( 957 PWs) bands (ev): 4.6134 4.6134 7.8025 7.8025 8.2724 8.2724 11.1667 11.1667 11.7113 11.7113 11.8016 11.8016 occupation numbers 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 967 PWs) bands (ev): 5.1264 5.1264 7.4225 7.4225 8.7567 8.7567 11.4075 11.4075 11.9673 11.9673 13.3833 13.3833 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 5.1811 5.1811 7.2858 7.2858 9.3274 9.3274 11.4165 11.4165 12.0853 12.0853 14.2044 14.2044 occupation numbers 1.0000 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 ( 953 PWs) bands (ev): 2.7171 2.7171 8.8034 8.8034 8.9410 8.9410 9.3494 9.3494 11.1775 11.1775 11.4584 11.4584 occupation numbers 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1061 0.4287 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9527 12.9527 occupation numbers 1.0000 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 0.5511 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 3.5835 3.5835 8.3258 8.3258 8.5920 8.5920 10.3153 10.3153 10.9595 10.9595 11.5439 11.5439 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.3674 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.4899 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.6124 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 957 PWs) bands (ev): 4.6134 4.6134 7.8025 7.8025 8.2724 8.2724 11.1667 11.1667 11.7113 11.7113 11.8016 11.8016 occupation numbers 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182 0.3062 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9526 occupation numbers 1.0000 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 0.3182 0.4287 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3182 0.5511 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 967 PWs) bands (ev): 5.1264 5.1264 7.4225 7.4225 8.7567 8.7567 11.4075 11.4075 11.9673 11.9673 13.3833 13.3833 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9526 occupation numbers 1.0000 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 0.4243-0.0000 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 962 PWs) bands (ev): 5.1811 5.1811 7.2858 7.2858 9.3274 9.3274 11.4165 11.4165 12.0853 12.0853 14.2044 14.2044 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.0612 ( 953 PWs) bands (ev): 2.7171 2.7171 8.8034 8.8034 8.9410 8.9410 9.3494 9.3494 11.1775 11.1775 11.4584 11.4584 occupation numbers 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.0354 0.4287 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9527 12.9527 occupation numbers 1.0000 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 0.0354 0.5511 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 959 PWs) bands (ev): 4.1288 4.1288 8.0426 8.0426 8.0482 8.0482 11.2972 11.2972 11.3247 11.3247 11.4106 11.4106 occupation numbers 1.0000 1.0000 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1414 0.3674 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 0.6124 ( 954 PWs) bands (ev): 5.7964 5.7964 7.1685 7.1685 8.6242 8.6242 11.6621 11.6621 12.1253 12.1253 15.3461 15.3461 occupation numbers 1.0000 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 ( 963 PWs) bands (ev): 3.0290 3.0290 8.9244 8.9244 8.9799 8.9799 9.3491 9.3491 10.5418 10.5418 11.7863 11.7863 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475 0.3062 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2475-0.0612 ( 962 PWs) bands (ev): 3.8702 3.8702 8.6025 8.6025 8.6780 8.6780 10.0682 10.0682 10.2219 10.2219 12.0363 12.0363 occupation numbers 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9527 occupation numbers 1.0000 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 0.3536 0.3674 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 0.3536 0.4899 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.3536 0.6124 ( 952 PWs) bands (ev): 6.7105 6.7105 7.4597 7.4597 7.5471 7.5471 12.0215 12.0215 12.0839 12.0839 16.1105 16.1105 occupation numbers 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 ( 953 PWs) bands (ev): 4.8826 4.8826 8.1100 8.1100 8.1294 8.1294 10.4291 10.4291 11.6748 11.6748 12.1902 12.1902 occupation numbers 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 0.3536-0.0000 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 5.7964 5.7964 7.1685 7.1685 8.6242 8.6242 11.6621 11.6621 12.1253 12.1253 15.3461 15.3461 occupation numbers 1.0000 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4596-0.1837 ( 955 PWs) bands (ev): 5.4050 5.4050 7.7551 7.7551 8.2417 8.2417 10.8413 10.8413 12.4628 12.4628 13.2966 13.2966 occupation numbers 1.0000 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 0.4596-0.0612 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 0.0000 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 956 PWs) bands (ev): 5.4539 5.4539 7.6244 7.6244 8.5798 8.5798 10.8230 10.8230 12.8699 12.8699 14.1346 14.1346 occupation numbers 1.0000 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4950-0.6124 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.0612 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 955 PWs) bands (ev): 5.4050 5.4050 7.7551 7.7551 8.2417 8.2417 10.8413 10.8413 12.4628 12.4628 13.2966 13.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.7961 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3889-0.6736 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828 0.0000 ( 959 PWs) bands (ev): 4.1288 4.1288 8.0426 8.0426 8.0482 8.0482 11.2972 11.2972 11.3247 11.3247 11.4106 11.4106 occupation numbers 1.0000 1.0000 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.2828 0.2449 ( 953 PWs) bands (ev): 4.8826 4.8826 8.1100 8.1100 8.1294 8.1294 10.4291 10.4291 11.6748 11.6748 12.1902 12.1902 occupation numbers 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 0.3674 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 962 PWs) bands (ev): 3.8702 3.8702 8.6025 8.6025 8.6780 8.6780 10.0682 10.0682 10.2219 10.2219 12.0363 12.0363 occupation numbers 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 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707 0.0000 ( 953 PWs) bands (ev): 2.7171 2.7171 8.8034 8.8034 8.9410 8.9410 9.3494 9.3494 11.1775 11.1775 11.4584 11.4584 occupation numbers 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 ( 963 PWs) bands (ev): 3.0290 3.0290 8.9244 8.9244 8.9799 8.9799 9.3491 9.3491 10.5418 10.5418 11.7863 11.7863 occupation numbers 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 ( 962 PWs) bands (ev): 3.8702 3.8702 8.6025 8.6025 8.6780 8.6780 10.0682 10.0682 10.2219 10.2219 12.0363 12.0363 occupation numbers 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 ( 953 PWs) bands (ev): 4.8826 4.8826 8.1100 8.1100 8.1294 8.1294 10.4291 10.4291 11.6748 11.6748 12.1902 12.1902 occupation numbers 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 0.4899 ( 955 PWs) bands (ev): 5.4050 5.4050 7.7551 7.7551 8.2417 8.2417 10.8413 10.8413 12.4628 12.4628 13.2966 13.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0707-0.6124 ( 956 PWs) bands (ev): 5.4539 5.4539 7.6244 7.6244 8.5798 8.5798 10.8230 10.8230 12.8699 12.8699 14.1346 14.1346 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 3.5835 3.5835 8.3258 8.3258 8.5920 8.5920 10.3153 10.3153 10.9595 10.9595 11.5439 11.5439 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.4899 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.6124 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768 0.3062 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1768-0.0612 ( 962 PWs) bands (ev): 3.8702 3.8702 8.6025 8.6025 8.6780 8.6780 10.0682 10.0682 10.2219 10.2219 12.0363 12.0363 occupation numbers 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 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.3674 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 938 PWs) bands (ev): 7.0761 7.0761 7.1784 7.1784 7.1888 7.1888 12.0428 12.0428 12.0951 12.0951 16.3812 16.3812 occupation numbers 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 ( 950 PWs) bands (ev): 7.0262 7.0262 7.1486 7.1486 7.6293 7.6293 12.1143 12.1143 12.1915 12.1915 15.8897 15.8897 occupation numbers 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 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 952 PWs) bands (ev): 4.6246 4.6246 8.7067 8.7067 9.0689 9.0689 9.1479 9.1479 10.3000 10.3000 12.3623 12.3623 occupation numbers 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889 0.4287 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3889 0.5511 ( 950 PWs) bands (ev): 7.0262 7.0262 7.1486 7.1486 7.6293 7.6293 12.1143 12.1143 12.1915 12.1915 15.8897 15.8897 occupation numbers 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 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 956 PWs) bands (ev): 5.5158 5.5158 7.7035 7.7035 8.9803 8.9803 9.7036 9.7036 11.4728 11.4728 12.4610 12.4610 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 938 PWs) bands (ev): 7.0761 7.0761 7.1784 7.1784 7.1888 7.1888 12.0428 12.0428 12.0951 12.0951 16.3812 16.3812 occupation numbers 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 960 PWs) bands (ev): 6.0073 6.0073 7.2882 7.2882 8.7168 8.7168 10.0801 10.0801 13.0501 13.0501 13.1625 13.1625 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596-0.0612 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4596-0.7961 ( 954 PWs) bands (ev): 6.0159 6.0159 7.3746 7.3746 8.6109 8.6109 10.0062 10.0062 13.9497 13.9497 14.1231 14.1231 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.0000 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 6.0073 6.0073 7.2882 7.2882 8.7168 8.7168 10.0801 10.0801 13.0501 13.0501 13.1625 13.1625 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5541 6.5541 6.5900 6.5900 8.3936 8.3936 11.9988 11.9988 12.0710 12.0710 17.0300 17.0306 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2475 0.1837 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 956 PWs) bands (ev): 5.5158 5.5158 7.7035 7.7035 8.9803 8.9803 9.7036 9.7036 11.4728 11.4728 12.4610 12.4610 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 3.5835 3.5835 8.3258 8.3258 8.5920 8.5920 10.3153 10.3153 10.9595 10.9595 11.5439 11.5439 occupation numbers 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 ( 962 PWs) bands (ev): 3.8702 3.8702 8.6025 8.6025 8.6780 8.6780 10.0682 10.0682 10.2219 10.2219 12.0363 12.0363 occupation numbers 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 ( 952 PWs) bands (ev): 4.6246 4.6246 8.7067 8.7067 9.0689 9.0689 9.1479 9.1479 10.3000 10.3000 12.3623 12.3623 occupation numbers 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 ( 956 PWs) bands (ev): 5.5158 5.5158 7.7035 7.7035 8.9803 8.9803 9.7036 9.7036 11.4728 11.4728 12.4610 12.4610 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 6.0073 6.0073 7.2882 7.2882 8.7168 8.7168 10.0801 10.0801 13.0501 13.0501 13.1625 13.1625 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 6.0159 6.0159 7.3746 7.3746 8.6109 8.6109 10.0062 10.0062 13.9497 13.9497 14.1231 14.1231 occupation numbers 1.0000 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 ( 965 PWs) bands (ev): 3.3178 3.3178 8.5409 8.5409 8.6169 8.6169 10.0483 10.0483 10.8553 10.8553 11.5977 11.5977 occupation numbers 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 ( 962 PWs) bands (ev): 3.8702 3.8702 8.6025 8.6025 8.6780 8.6780 10.0682 10.0682 10.2219 10.2219 12.0363 12.0363 occupation numbers 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 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.1837 ( 957 PWs) bands (ev): 4.6134 4.6134 7.8025 7.8025 8.2724 8.2724 11.1667 11.1667 11.7113 11.7113 11.8016 11.8016 occupation numbers 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.3062 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9527 12.9527 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1061 0.5511 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121 0.2449 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9527 12.9527 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.2121 0.6124 ( 952 PWs) bands (ev): 6.7105 6.7105 7.4597 7.4597 7.5471 7.5471 12.0215 12.0215 12.0839 12.0839 16.1105 16.1105 occupation numbers 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 ( 953 PWs) bands (ev): 4.8826 4.8826 8.1100 8.1100 8.1294 8.1294 10.4291 10.4291 11.6748 11.6748 12.1902 12.1902 occupation numbers 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 0.2121-0.0000 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182 0.4287 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3182 0.5511 ( 950 PWs) bands (ev): 7.0262 7.0262 7.1486 7.1486 7.6293 7.6293 12.1143 12.1143 12.1915 12.1915 15.8897 15.8897 occupation numbers 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 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 956 PWs) bands (ev): 5.5158 5.5158 7.7035 7.7035 8.9803 8.9803 9.7036 9.7036 11.4728 11.4728 12.4610 12.4610 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 952 PWs) bands (ev): 6.7105 6.7105 7.4597 7.4597 7.5471 7.5471 12.0215 12.0215 12.0839 12.0839 16.1105 16.1105 occupation numbers 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 ( 950 PWs) bands (ev): 7.0262 7.0262 7.1486 7.1486 7.6293 7.6293 12.1143 12.1143 12.1915 12.1915 15.8897 15.8897 occupation numbers 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 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 6.0349 6.0349 7.0048 7.0048 9.8927 9.8927 9.9989 9.9989 11.6482 11.6482 12.5457 12.5457 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5303 0.9186 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 6.1856 6.1856 6.4372 6.4372 10.1616 10.1616 10.4296 10.4296 12.8553 12.8553 13.5018 13.5018 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4243 0.0000 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 0.2449 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 6.0764 6.0764 6.3615 6.3615 10.1440 10.1440 10.4617 10.4617 13.7412 13.7412 15.0356 15.0356 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9527 occupation numbers 1.0000 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 0.1837 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 6.1856 6.1856 6.4372 6.4372 10.1616 10.1616 10.4296 10.4296 12.8553 12.8553 13.5018 13.5018 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 4.6134 4.6134 7.8025 7.8025 8.2724 8.2724 11.1667 11.1667 11.7113 11.7113 11.8016 11.8016 occupation numbers 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2121 0.1225 ( 953 PWs) bands (ev): 4.8826 4.8826 8.1100 8.1100 8.1294 8.1294 10.4291 10.4291 11.6748 11.6748 12.1902 12.1902 occupation numbers 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 ( 956 PWs) bands (ev): 5.5158 5.5158 7.7035 7.7035 8.9803 8.9803 9.7036 9.7036 11.4728 11.4728 12.4610 12.4610 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 6.0349 6.0349 7.0048 7.0048 9.8927 9.8927 9.9989 9.9989 11.6482 11.6482 12.5457 12.5457 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 6.1856 6.1856 6.4372 6.4372 10.1616 10.1616 10.4296 10.4296 12.8553 12.8553 13.5018 13.5018 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 6.0764 6.0764 6.3615 6.3615 10.1440 10.1440 10.4617 10.4617 13.7412 13.7412 15.0356 15.0356 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1061 0.1837 ( 959 PWs) bands (ev): 4.7970 4.7970 8.0863 8.0863 8.5491 8.5491 9.9091 9.9091 11.2132 11.2132 12.2868 12.2868 occupation numbers 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 ( 956 PWs) bands (ev): 5.5158 5.5158 7.7035 7.7035 8.9803 8.9803 9.7036 9.7036 11.4728 11.4728 12.4610 12.4610 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 4.3278 4.3278 8.0318 8.0318 8.1841 8.1841 10.8143 10.8143 11.3305 11.3305 11.8216 11.8216 occupation numbers 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.0000 0.2449 ( 953 PWs) bands (ev): 4.8826 4.8826 8.1100 8.1100 8.1294 8.1294 10.4291 10.4291 11.6748 11.6748 12.1902 12.1902 occupation numbers 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 0.3674 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 959 PWs) bands (ev): 4.1288 4.1288 8.0426 8.0426 8.0482 8.0482 11.2972 11.2972 11.3247 11.3247 11.4106 11.4106 occupation numbers 1.0000 1.0000 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 967 PWs) bands (ev): 5.1264 5.1264 7.4225 7.4225 8.7567 8.7567 11.4075 11.4075 11.9673 11.9673 13.3833 13.3833 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9526 occupation numbers 1.0000 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 0.1414-0.0000 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2475 0.3062 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 5.7964 5.7964 7.1685 7.1685 8.6242 8.6242 11.6621 11.6621 12.1253 12.1253 15.3461 15.3461 occupation numbers 1.0000 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2475-0.1837 ( 955 PWs) bands (ev): 5.4050 5.4050 7.7551 7.7551 8.2417 8.2417 10.8413 10.8413 12.4628 12.4628 13.2966 13.2966 occupation numbers 1.0000 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 0.2475-0.0612 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 938 PWs) bands (ev): 7.0761 7.0761 7.1784 7.1784 7.1888 7.1888 12.0428 12.0428 12.0951 12.0951 16.3812 16.3812 occupation numbers 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 960 PWs) bands (ev): 6.0073 6.0073 7.2882 7.2882 8.7168 8.7168 10.0801 10.0801 13.0501 13.0501 13.1625 13.1625 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5518 6.5518 7.2506 7.2506 7.7216 7.7216 11.5863 11.5863 12.0440 12.0440 16.4997 16.4997 occupation numbers 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 ( 948 PWs) bands (ev): 6.4406 6.4406 7.1751 7.1751 7.8903 7.8903 11.8292 11.8292 12.1336 12.1336 16.2070 16.2070 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9577 0.9577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4596 0.9186 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 6.1856 6.1856 6.4372 6.4372 10.1616 10.1616 10.4296 10.4296 12.8553 12.8553 13.5018 13.5018 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.0146 6.0146 7.3406 7.3406 8.1973 8.1973 11.3500 11.3500 12.2649 12.2649 15.6380 15.6380 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 5.7964 5.7964 7.1685 7.1685 8.6242 8.6242 11.6621 11.6621 12.1253 12.1253 15.3461 15.3461 occupation numbers 1.0000 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 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 952 PWs) bands (ev): 6.5541 6.5541 6.5900 6.5900 8.3936 8.3936 11.9988 11.9988 12.0710 12.0710 17.0298 17.0299 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 5.8753 5.8753 5.8761 5.8761 11.5930 11.5930 11.7258 11.7258 12.9476 12.9476 14.0599 14.0599 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3889 0.3062 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 5.6789 5.6789 5.7092 5.7092 12.0274 12.0274 12.1870 12.1870 13.5759 13.5759 15.4549 15.4549 occupation numbers 1.0000 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 ( 967 PWs) bands (ev): 5.1264 5.1264 7.4225 7.4225 8.7567 8.7567 11.4075 11.4075 11.9673 11.9673 13.3833 13.3833 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.4050 5.4050 7.7551 7.7551 8.2417 8.2417 10.8413 10.8413 12.4628 12.4628 13.2966 13.2966 occupation numbers 1.0000 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 0.2449 ( 960 PWs) bands (ev): 6.0073 6.0073 7.2882 7.2882 8.7168 8.7168 10.0801 10.0801 13.0501 13.0501 13.1625 13.1625 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 6.1856 6.1856 6.4372 6.4372 10.1616 10.1616 10.4296 10.4296 12.8553 12.8553 13.5018 13.5018 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 5.8753 5.8753 5.8761 5.8761 11.5930 11.5930 11.7258 11.7258 12.9476 12.9476 14.0599 14.0599 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 5.6789 5.6789 5.7092 5.7092 12.0274 12.0274 12.1870 12.1870 13.5759 13.5759 15.4549 15.4549 occupation numbers 1.0000 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9526 occupation numbers 1.0000 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 0.1837 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 6.1536 6.1536 7.0007 7.0007 9.0482 9.0482 10.2222 10.2222 12.1216 12.1216 13.2464 13.2464 occupation numbers 1.0000 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 ( 951 PWs) bands (ev): 6.1856 6.1856 6.4372 6.4372 10.1616 10.1616 10.4296 10.4296 12.8553 12.8553 13.5018 13.5018 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 5.3206 5.3206 7.5532 7.5532 7.9179 7.9179 10.8807 10.8807 12.0530 12.0530 12.9113 12.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.2449 ( 955 PWs) bands (ev): 5.6495 5.6495 7.5458 7.5458 8.2994 8.2994 10.3880 10.3880 12.1614 12.1614 13.0595 13.0595 occupation numbers 1.0000 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 ( 960 PWs) bands (ev): 6.0073 6.0073 7.2882 7.2882 8.7168 8.7168 10.0801 10.0801 13.0501 13.0501 13.1625 13.1625 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.5541 6.5541 6.5900 6.5900 8.3936 8.3936 11.9988 11.9988 12.0710 12.0710 17.0301 17.0302 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 959 PWs) bands (ev): 5.1900 5.1900 7.5876 7.5876 8.1537 8.1537 11.1403 11.1403 12.0024 12.0024 12.9526 12.9526 occupation numbers 1.0000 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 0.3062 ( 955 PWs) bands (ev): 5.4050 5.4050 7.7551 7.7551 8.2417 8.2417 10.8413 10.8413 12.4628 12.4628 13.2966 13.2966 occupation numbers 1.0000 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 0.4287 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0354 0.5511 ( 949 PWs) bands (ev): 6.6023 6.6023 7.3508 7.3508 7.5435 7.5435 11.2334 11.2334 12.2794 12.2794 16.4599 16.4599 occupation numbers 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 ( 957 PWs) bands (ev): 5.1930 5.1930 7.5677 7.5677 7.6845 7.6845 11.4080 11.4080 11.7583 11.7583 12.9370 12.9370 occupation numbers 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 ( 962 PWs) bands (ev): 5.1811 5.1811 7.2858 7.2858 9.3274 9.3274 11.4165 11.4165 12.0853 12.0853 14.2044 14.2044 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0707-0.2449 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 0.0000 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 956 PWs) bands (ev): 5.4539 5.4539 7.6244 7.6244 8.5798 8.5798 10.8230 10.8230 12.8699 12.8699 14.1346 14.1346 occupation numbers 1.0000 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0707-0.6124 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0354-0.0612 ( 955 PWs) bands (ev): 6.1672 6.1672 7.2637 7.2637 7.4580 7.4580 11.6446 11.6446 12.0092 12.0092 14.7177 14.7177 occupation numbers 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0354-0.7961 ( 954 PWs) bands (ev): 6.0159 6.0159 7.3746 7.3746 8.6109 8.6109 10.0062 10.0062 13.9497 13.9497 14.1231 14.1231 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 955 PWs) bands (ev): 5.9478 5.9478 7.3363 7.3363 7.9852 7.9852 11.2131 11.2131 12.1324 12.1324 14.6503 14.6503 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1414 0.0000 ( 957 PWs) bands (ev): 5.7615 5.7615 7.2694 7.2694 8.0846 8.0846 11.6002 11.6002 12.0247 12.0247 14.5543 14.5543 occupation numbers 1.0000 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 0.2449 ( 964 PWs) bands (ev): 6.4052 6.4052 7.0611 7.0611 8.0970 8.0970 10.8787 10.8787 12.1363 12.1363 14.9490 14.9490 occupation numbers 1.0000 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 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 6.0764 6.0764 6.3615 6.3615 10.1440 10.1440 10.4617 10.4617 13.7412 13.7412 15.0356 15.0356 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 957 PWs) bands (ev): 5.4062 5.4062 7.3527 7.3527 8.7779 8.7779 11.3356 11.3356 12.2012 12.2012 14.3232 14.3232 occupation numbers 1.0000 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 ( 958 PWs) bands (ev): 5.8892 5.8892 7.6967 7.6967 8.0351 8.0351 10.6212 10.6212 12.7219 12.7219 14.5669 14.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2475 0.3062 ( 950 PWs) bands (ev): 6.3360 6.3360 6.8172 6.8172 8.6963 8.6963 10.6962 10.6962 12.8330 12.8330 15.0687 15.0687 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 6.0524 6.0524 6.0838 6.0838 10.1411 10.1411 11.7711 11.7711 12.9430 12.9430 15.3496 15.3496 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 5.6789 5.6789 5.7092 5.7092 12.0274 12.0274 12.1870 12.1870 13.5759 13.5759 15.4549 15.4549 occupation numbers 1.0000 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 ( 962 PWs) bands (ev): 5.1811 5.1811 7.2858 7.2858 9.3274 9.3274 11.4165 11.4165 12.0853 12.0853 14.2044 14.2044 occupation numbers 1.0000 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 ( 956 PWs) bands (ev): 5.4539 5.4539 7.6244 7.6244 8.5798 8.5798 10.8230 10.8230 12.8699 12.8699 14.1346 14.1346 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 6.0159 6.0159 7.3746 7.3746 8.6109 8.6109 10.0062 10.0062 13.9497 13.9497 14.1231 14.1231 occupation numbers 1.0000 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 ( 954 PWs) bands (ev): 6.0764 6.0764 6.3615 6.3615 10.1440 10.1440 10.4617 10.4617 13.7412 13.7412 15.0356 15.0356 occupation numbers 1.0000 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 ( 952 PWs) bands (ev): 5.6789 5.6789 5.7092 5.7092 12.0274 12.0274 12.1870 12.1870 13.5759 13.5759 15.4549 15.4549 occupation numbers 1.0000 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 ( 976 PWs) bands (ev): 5.4849 5.4849 5.4849 5.4849 13.4699 13.4699 13.4699 13.4700 13.5975 13.5975 15.2571 15.2572 occupation numbers 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 7.9328 ev ! total energy = -9.80060688 Ry Harris-Foulkes estimate = -9.80060688 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.13203143 Ry hartree contribution = 0.03037015 Ry xc contribution = -6.45113253 Ry ewald contribution = -8.51182126 Ry smearing contrib. (-TS) = -0.00005467 Ry convergence has been achieved in 6 iterations Writing output data file Zr.save init_run : 1.12s CPU 1.21s WALL ( 1 calls) electrons : 18.76s CPU 26.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.14s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 17.07s CPU 24.28s WALL ( 7 calls) sum_band : 1.68s CPU 1.75s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 4230 calls) cegterg : 16.64s CPU 17.32s WALL ( 1974 calls) Called by sum_band: Called by *egterg: h_psi : 9.40s CPU 9.87s WALL ( 6740 calls) g_psi : 0.02s CPU 0.02s WALL ( 4484 calls) cdiaghg : 6.70s CPU 6.97s WALL ( 6176 calls) cegterg:over : 0.42s CPU 0.41s WALL ( 4484 calls) cegterg:upda : 0.31s CPU 0.30s WALL ( 4484 calls) cegterg:last : 0.17s CPU 0.16s WALL ( 1988 calls) cdiaghg:chol : 0.46s CPU 0.48s WALL ( 6176 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 6176 calls) cdiaghg:para : 0.64s CPU 0.61s WALL ( 12352 calls) Called by h_psi: h_psi:vloc : 9.00s CPU 9.47s WALL ( 6740 calls) h_psi:vnl : 0.39s CPU 0.37s WALL ( 6740 calls) add_vuspsi : 0.12s CPU 0.11s WALL ( 6740 calls) General routines calbec : 0.26s CPU 0.25s WALL ( 6740 calls) fft : 0.00s CPU 0.01s WALL ( 121 calls) fftw : 10.16s CPU 10.70s WALL ( 308976 calls) Parallel routines fft_scatter : 5.71s CPU 6.03s WALL ( 309097 calls) PWSCF : 0m22.24s CPU 1m13.62s WALL This run was terminated on: 21:19: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=