Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:32 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 32 26 8 1226 906 151 Max 33 27 9 1232 921 156 Sum 1181 961 293 44263 32847 5499 bravais-lattice index = 14 lattice parameter (alat) = 6.7137 a.u. unit-cell volume = 442.7974 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 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)= 6.713666 celldm(2)= 1.000000 celldm(3)= 1.558074 celldm(4)= 0.243928 celldm(5)= 0.243928 celldm(6)= 0.009255 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.009255 0.999957 0.000000 ) a(3) = ( 0.380058 0.376557 1.463337 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.009255 -0.257338 ) b(2) = ( 0.000000 1.000043 -0.257338 ) b(3) = ( 0.000000 0.000000 0.683369 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 162 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1366739), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2733478), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250054 -0.0321673), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250054 0.1045066), wk = 0.0062500 k( 6) = ( 0.0000000 0.1250054 0.2411805), wk = 0.0062500 k( 7) = ( 0.0000000 0.1250054 -0.3055151), wk = 0.0062500 k( 8) = ( 0.0000000 0.1250054 -0.1688412), wk = 0.0062500 k( 9) = ( 0.0000000 0.2500107 -0.0643346), wk = 0.0062500 k( 10) = ( 0.0000000 0.2500107 0.0723393), wk = 0.0062500 k( 11) = ( 0.0000000 0.2500107 0.2090132), wk = 0.0062500 k( 12) = ( 0.0000000 0.2500107 -0.3376824), wk = 0.0062500 k( 13) = ( 0.0000000 0.2500107 -0.2010085), wk = 0.0062500 k( 14) = ( 0.0000000 0.3750161 -0.0965019), wk = 0.0062500 k( 15) = ( 0.0000000 0.3750161 0.0401720), wk = 0.0062500 k( 16) = ( 0.0000000 0.3750161 0.1768459), wk = 0.0062500 k( 17) = ( 0.0000000 0.3750161 -0.3698497), wk = 0.0062500 k( 18) = ( 0.0000000 0.3750161 -0.2331758), wk = 0.0062500 k( 19) = ( 0.0000000 -0.5000214 0.1286692), wk = 0.0031250 k( 20) = ( 0.0000000 -0.5000214 0.2653431), wk = 0.0062500 k( 21) = ( 0.0000000 -0.5000214 0.4020170), wk = 0.0062500 k( 22) = ( 0.1250000 -0.0011569 -0.0321673), wk = 0.0062500 k( 23) = ( 0.1250000 -0.0011569 0.1045066), wk = 0.0062500 k( 24) = ( 0.1250000 -0.0011569 0.2411805), wk = 0.0062500 k( 25) = ( 0.1250000 -0.0011569 -0.3055151), wk = 0.0062500 k( 26) = ( 0.1250000 -0.0011569 -0.1688412), wk = 0.0062500 k( 27) = ( 0.1250000 0.1238484 -0.0643346), wk = 0.0062500 k( 28) = ( 0.1250000 0.1238484 0.0723393), wk = 0.0062500 k( 29) = ( 0.1250000 0.1238484 0.2090132), wk = 0.0062500 k( 30) = ( 0.1250000 0.1238484 -0.3376824), wk = 0.0062500 k( 31) = ( 0.1250000 0.1238484 -0.2010085), wk = 0.0062500 k( 32) = ( 0.1250000 0.2488538 -0.0965019), wk = 0.0062500 k( 33) = ( 0.1250000 0.2488538 0.0401720), wk = 0.0062500 k( 34) = ( 0.1250000 0.2488538 0.1768459), wk = 0.0062500 k( 35) = ( 0.1250000 0.2488538 -0.3698497), wk = 0.0062500 k( 36) = ( 0.1250000 0.2488538 -0.2331758), wk = 0.0062500 k( 37) = ( 0.1250000 0.3738591 -0.1286692), wk = 0.0062500 k( 38) = ( 0.1250000 0.3738591 0.0080047), wk = 0.0062500 k( 39) = ( 0.1250000 0.3738591 0.1446786), wk = 0.0062500 k( 40) = ( 0.1250000 0.3738591 -0.4020170), wk = 0.0062500 k( 41) = ( 0.1250000 0.3738591 -0.2653431), wk = 0.0062500 k( 42) = ( 0.1250000 -0.5011783 0.0965019), wk = 0.0062500 k( 43) = ( 0.1250000 -0.5011783 0.2331758), wk = 0.0062500 k( 44) = ( 0.1250000 -0.5011783 0.3698497), wk = 0.0062500 k( 45) = ( 0.1250000 -0.5011783 -0.1768459), wk = 0.0062500 k( 46) = ( 0.1250000 -0.5011783 -0.0401720), wk = 0.0062500 k( 47) = ( 0.1250000 -0.3761730 0.0643346), wk = 0.0062500 k( 48) = ( 0.1250000 -0.3761730 0.2010085), wk = 0.0062500 k( 49) = ( 0.1250000 -0.3761730 0.3376824), wk = 0.0062500 k( 50) = ( 0.1250000 -0.3761730 -0.2090132), wk = 0.0062500 k( 51) = ( 0.1250000 -0.3761730 -0.0723393), wk = 0.0062500 k( 52) = ( 0.1250000 -0.2511676 0.0321673), wk = 0.0062500 k( 53) = ( 0.1250000 -0.2511676 0.1688412), wk = 0.0062500 k( 54) = ( 0.1250000 -0.2511676 0.3055151), wk = 0.0062500 k( 55) = ( 0.1250000 -0.2511676 -0.2411805), wk = 0.0062500 k( 56) = ( 0.1250000 -0.2511676 -0.1045066), wk = 0.0062500 k( 57) = ( 0.1250000 -0.1261623 0.0000000), wk = 0.0062500 k( 58) = ( 0.1250000 -0.1261623 0.1366739), wk = 0.0062500 k( 59) = ( 0.1250000 -0.1261623 0.2733478), wk = 0.0062500 k( 60) = ( 0.1250000 -0.1261623 -0.2733478), wk = 0.0062500 k( 61) = ( 0.1250000 -0.1261623 -0.1366739), wk = 0.0062500 k( 62) = ( 0.2500000 -0.0023138 -0.0643346), wk = 0.0062500 k( 63) = ( 0.2500000 -0.0023138 0.0723393), wk = 0.0062500 k( 64) = ( 0.2500000 -0.0023138 0.2090132), wk = 0.0062500 k( 65) = ( 0.2500000 -0.0023138 -0.3376824), wk = 0.0062500 k( 66) = ( 0.2500000 -0.0023138 -0.2010085), wk = 0.0062500 k( 67) = ( 0.2500000 0.1226915 -0.0965019), wk = 0.0062500 k( 68) = ( 0.2500000 0.1226915 0.0401720), wk = 0.0062500 k( 69) = ( 0.2500000 0.1226915 0.1768459), wk = 0.0062500 k( 70) = ( 0.2500000 0.1226915 -0.3698497), wk = 0.0062500 k( 71) = ( 0.2500000 0.1226915 -0.2331758), wk = 0.0062500 k( 72) = ( 0.2500000 0.2476969 -0.1286692), wk = 0.0062500 k( 73) = ( 0.2500000 0.2476969 0.0080047), wk = 0.0062500 k( 74) = ( 0.2500000 0.2476969 0.1446786), wk = 0.0062500 k( 75) = ( 0.2500000 0.2476969 -0.4020170), wk = 0.0062500 k( 76) = ( 0.2500000 0.2476969 -0.2653431), wk = 0.0062500 k( 77) = ( 0.2500000 0.3727022 -0.1608365), wk = 0.0062500 k( 78) = ( 0.2500000 0.3727022 -0.0241626), wk = 0.0062500 k( 79) = ( 0.2500000 0.3727022 0.1125113), wk = 0.0062500 k( 80) = ( 0.2500000 0.3727022 -0.4341843), wk = 0.0062500 k( 81) = ( 0.2500000 0.3727022 -0.2975104), wk = 0.0062500 k( 82) = ( 0.2500000 -0.5023352 0.0643346), wk = 0.0062500 k( 83) = ( 0.2500000 -0.5023352 0.2010085), wk = 0.0062500 k( 84) = ( 0.2500000 -0.5023352 0.3376824), wk = 0.0062500 k( 85) = ( 0.2500000 -0.5023352 -0.2090132), wk = 0.0062500 k( 86) = ( 0.2500000 -0.5023352 -0.0723393), wk = 0.0062500 k( 87) = ( 0.2500000 -0.3773299 0.0321673), wk = 0.0062500 k( 88) = ( 0.2500000 -0.3773299 0.1688412), wk = 0.0062500 k( 89) = ( 0.2500000 -0.3773299 0.3055151), wk = 0.0062500 k( 90) = ( 0.2500000 -0.3773299 -0.2411805), wk = 0.0062500 k( 91) = ( 0.2500000 -0.3773299 -0.1045066), wk = 0.0062500 k( 92) = ( 0.2500000 -0.2523245 0.0000000), wk = 0.0062500 k( 93) = ( 0.2500000 -0.2523245 0.1366739), wk = 0.0062500 k( 94) = ( 0.2500000 -0.2523245 0.2733478), wk = 0.0062500 k( 95) = ( 0.2500000 -0.2523245 -0.2733478), wk = 0.0062500 k( 96) = ( 0.2500000 -0.2523245 -0.1366739), wk = 0.0062500 k( 97) = ( 0.2500000 -0.1273192 -0.0321673), wk = 0.0062500 k( 98) = ( 0.2500000 -0.1273192 0.1045066), wk = 0.0062500 k( 99) = ( 0.2500000 -0.1273192 0.2411805), wk = 0.0062500 k( 100) = ( 0.2500000 -0.1273192 -0.3055151), wk = 0.0062500 k( 101) = ( 0.2500000 -0.1273192 -0.1688412), wk = 0.0062500 k( 102) = ( 0.3750000 -0.0034707 -0.0965019), wk = 0.0062500 k( 103) = ( 0.3750000 -0.0034707 0.0401720), wk = 0.0062500 k( 104) = ( 0.3750000 -0.0034707 0.1768459), wk = 0.0062500 k( 105) = ( 0.3750000 -0.0034707 -0.3698497), wk = 0.0062500 k( 106) = ( 0.3750000 -0.0034707 -0.2331758), wk = 0.0062500 k( 107) = ( 0.3750000 0.1215346 -0.1286692), wk = 0.0062500 k( 108) = ( 0.3750000 0.1215346 0.0080047), wk = 0.0062500 k( 109) = ( 0.3750000 0.1215346 0.1446786), wk = 0.0062500 k( 110) = ( 0.3750000 0.1215346 -0.4020170), wk = 0.0062500 k( 111) = ( 0.3750000 0.1215346 -0.2653431), wk = 0.0062500 k( 112) = ( 0.3750000 0.2465400 -0.1608365), wk = 0.0062500 k( 113) = ( 0.3750000 0.2465400 -0.0241626), wk = 0.0062500 k( 114) = ( 0.3750000 0.2465400 0.1125113), wk = 0.0062500 k( 115) = ( 0.3750000 0.2465400 -0.4341843), wk = 0.0062500 k( 116) = ( 0.3750000 0.2465400 -0.2975104), wk = 0.0062500 k( 117) = ( 0.3750000 0.3715453 -0.1930038), wk = 0.0062500 k( 118) = ( 0.3750000 0.3715453 -0.0563299), wk = 0.0062500 k( 119) = ( 0.3750000 0.3715453 0.0803440), wk = 0.0062500 k( 120) = ( 0.3750000 0.3715453 -0.4663516), wk = 0.0062500 k( 121) = ( 0.3750000 0.3715453 -0.3296777), wk = 0.0062500 k( 122) = ( 0.3750000 -0.5034922 0.0321673), wk = 0.0062500 k( 123) = ( 0.3750000 -0.5034922 0.1688412), wk = 0.0062500 k( 124) = ( 0.3750000 -0.5034922 0.3055151), wk = 0.0062500 k( 125) = ( 0.3750000 -0.5034922 -0.2411805), wk = 0.0062500 k( 126) = ( 0.3750000 -0.5034922 -0.1045066), wk = 0.0062500 k( 127) = ( 0.3750000 -0.3784868 0.0000000), wk = 0.0062500 k( 128) = ( 0.3750000 -0.3784868 0.1366739), wk = 0.0062500 k( 129) = ( 0.3750000 -0.3784868 0.2733478), wk = 0.0062500 k( 130) = ( 0.3750000 -0.3784868 -0.2733478), wk = 0.0062500 k( 131) = ( 0.3750000 -0.3784868 -0.1366739), wk = 0.0062500 k( 132) = ( 0.3750000 -0.2534814 -0.0321673), wk = 0.0062500 k( 133) = ( 0.3750000 -0.2534814 0.1045066), wk = 0.0062500 k( 134) = ( 0.3750000 -0.2534814 0.2411805), wk = 0.0062500 k( 135) = ( 0.3750000 -0.2534814 -0.3055151), wk = 0.0062500 k( 136) = ( 0.3750000 -0.2534814 -0.1688412), wk = 0.0062500 k( 137) = ( 0.3750000 -0.1284761 -0.0643346), wk = 0.0062500 k( 138) = ( 0.3750000 -0.1284761 0.0723393), wk = 0.0062500 k( 139) = ( 0.3750000 -0.1284761 0.2090132), wk = 0.0062500 k( 140) = ( 0.3750000 -0.1284761 -0.3376824), wk = 0.0062500 k( 141) = ( 0.3750000 -0.1284761 -0.2010085), wk = 0.0062500 k( 142) = ( -0.5000000 0.0046277 0.1286692), wk = 0.0031250 k( 143) = ( -0.5000000 0.0046277 0.2653431), wk = 0.0062500 k( 144) = ( -0.5000000 0.0046277 0.4020170), wk = 0.0062500 k( 145) = ( -0.5000000 0.1296330 0.0965019), wk = 0.0062500 k( 146) = ( -0.5000000 0.1296330 0.2331758), wk = 0.0062500 k( 147) = ( -0.5000000 0.1296330 0.3698497), wk = 0.0062500 k( 148) = ( -0.5000000 0.1296330 -0.1768459), wk = 0.0062500 k( 149) = ( -0.5000000 0.1296330 -0.0401720), wk = 0.0062500 k( 150) = ( -0.5000000 0.2546384 0.0643346), wk = 0.0062500 k( 151) = ( -0.5000000 0.2546384 0.2010085), wk = 0.0062500 k( 152) = ( -0.5000000 0.2546384 0.3376824), wk = 0.0062500 k( 153) = ( -0.5000000 0.2546384 -0.2090132), wk = 0.0062500 k( 154) = ( -0.5000000 0.2546384 -0.0723393), wk = 0.0062500 k( 155) = ( -0.5000000 0.3796437 0.0321673), wk = 0.0062500 k( 156) = ( -0.5000000 0.3796437 0.1688412), wk = 0.0062500 k( 157) = ( -0.5000000 0.3796437 0.3055151), wk = 0.0062500 k( 158) = ( -0.5000000 0.3796437 -0.2411805), wk = 0.0062500 k( 159) = ( -0.5000000 0.3796437 -0.1045066), wk = 0.0062500 k( 160) = ( -0.5000000 -0.4953938 0.2573384), wk = 0.0031250 k( 161) = ( -0.5000000 -0.4953938 0.3940123), wk = 0.0062500 k( 162) = ( -0.5000000 -0.4953938 0.5306862), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0062500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0062500 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0062500 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0062500 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0062500 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0062500 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0062500 k( 14) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0062500 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0062500 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0062500 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0062500 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 22) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 -0.0000000 0.2000000), wk = 0.0062500 k( 24) = ( 0.1250000 -0.0000000 0.4000000), wk = 0.0062500 k( 25) = ( 0.1250000 -0.0000000 -0.4000000), wk = 0.0062500 k( 26) = ( 0.1250000 -0.0000000 -0.2000000), wk = 0.0062500 k( 27) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 28) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0062500 k( 29) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0062500 k( 30) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0062500 k( 31) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0062500 k( 32) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0062500 k( 33) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0062500 k( 34) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0062500 k( 35) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0062500 k( 36) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0062500 k( 37) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 39) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 41) = ( 0.1250000 0.3750000 -0.2000000), wk = 0.0062500 k( 42) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0062500 k( 43) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0062500 k( 44) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0062500 k( 45) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0062500 k( 46) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0062500 k( 47) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0062500 k( 48) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0062500 k( 49) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0062500 k( 50) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0062500 k( 51) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0062500 k( 52) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0062500 k( 53) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0062500 k( 54) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0062500 k( 55) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0062500 k( 56) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0062500 k( 57) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0062500 k( 58) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 59) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 60) = ( 0.1250000 -0.1250000 -0.4000000), wk = 0.0062500 k( 61) = ( 0.1250000 -0.1250000 -0.2000000), wk = 0.0062500 k( 62) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0062500 k( 63) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0062500 k( 64) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0062500 k( 65) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0062500 k( 66) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0062500 k( 67) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0062500 k( 68) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0062500 k( 69) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0062500 k( 70) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0062500 k( 71) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0062500 k( 72) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 73) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 74) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0062500 k( 75) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 76) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0062500 k( 77) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0062500 k( 78) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0062500 k( 79) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0062500 k( 80) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0062500 k( 81) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0062500 k( 82) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 83) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0062500 k( 84) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0062500 k( 85) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0062500 k( 86) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0062500 k( 87) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0062500 k( 88) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0062500 k( 89) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0062500 k( 90) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0062500 k( 91) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0062500 k( 92) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0062500 k( 93) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 94) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 95) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0062500 k( 96) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0062500 k( 97) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0062500 k( 98) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0062500 k( 99) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0062500 k( 100) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0062500 k( 101) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0062500 k( 102) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0062500 k( 103) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0062500 k( 104) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0062500 k( 105) = ( 0.3750000 -0.0000000 -0.4000000), wk = 0.0062500 k( 106) = ( 0.3750000 -0.0000000 -0.2000000), wk = 0.0062500 k( 107) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0062500 k( 108) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 109) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 111) = ( 0.3750000 0.1250000 -0.2000000), wk = 0.0062500 k( 112) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0062500 k( 113) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0062500 k( 114) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0062500 k( 115) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0062500 k( 116) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0062500 k( 117) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0062500 k( 118) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0062500 k( 119) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0062500 k( 120) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0062500 k( 121) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0062500 k( 122) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0062500 k( 123) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0062500 k( 124) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0062500 k( 125) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0062500 k( 126) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0062500 k( 127) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0062500 k( 128) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 129) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 130) = ( 0.3750000 -0.3750000 -0.4000000), wk = 0.0062500 k( 131) = ( 0.3750000 -0.3750000 -0.2000000), wk = 0.0062500 k( 132) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0062500 k( 133) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0062500 k( 135) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0062500 k( 136) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0062500 k( 137) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0062500 k( 138) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0062500 k( 139) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0062500 k( 140) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0062500 k( 141) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0062500 k( 142) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0031250 k( 143) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 144) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0062500 k( 145) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0062500 k( 146) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0062500 k( 147) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0062500 k( 148) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0062500 k( 149) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0062500 k( 150) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0062500 k( 151) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0062500 k( 152) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0062500 k( 153) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0062500 k( 154) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0062500 k( 155) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0062500 k( 156) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0062500 k( 157) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0062500 k( 158) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0062500 k( 159) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0062500 k( 160) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 161) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 162) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 44263 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 32847 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 250, 40) NL pseudopotentials 0.13 Mb ( 125, 70) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1227) G-vector shells 0.01 Mb ( 1199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 250, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 70, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 31.98736, renormalised to 32.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 35.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 15.3 secs total energy = -247.81679942 Ry Harris-Foulkes estimate = -248.45493353 Ry estimated scf accuracy < 0.88522305 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-03, avg # of iterations = 2.6 total cpu time spent up to now is 25.6 secs total energy = -248.01774251 Ry Harris-Foulkes estimate = -248.34786903 Ry estimated scf accuracy < 0.65942896 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -248.15591319 Ry Harris-Foulkes estimate = -248.16657672 Ry estimated scf accuracy < 0.02281810 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 2.5 total cpu time spent up to now is 45.5 secs total energy = -248.16109695 Ry Harris-Foulkes estimate = -248.16216817 Ry estimated scf accuracy < 0.00271565 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 2.7 total cpu time spent up to now is 56.2 secs total energy = -248.16168418 Ry Harris-Foulkes estimate = -248.16170296 Ry estimated scf accuracy < 0.00007021 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.1 total cpu time spent up to now is 66.0 secs total energy = -248.16170195 Ry Harris-Foulkes estimate = -248.16170098 Ry estimated scf accuracy < 0.00000095 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 3.2 total cpu time spent up to now is 78.0 secs total energy = -248.16170272 Ry Harris-Foulkes estimate = -248.16170252 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4123 PWs) bands (ev): -46.8624 -46.8624 -46.8501 -46.8501 -18.9454 -18.9454 -18.8830 -18.8830 -18.7737 -18.7737 -18.7210 -18.7210 -18.7144 -18.7144 -18.6846 -18.6846 -13.9757 -13.9757 -11.8100 -11.8100 -2.0658 -2.0658 -0.2787 -0.2787 -0.1871 -0.1871 0.0594 0.0594 3.3940 3.3940 3.5125 3.5125 6.7703 6.7703 10.0867 10.0867 10.4198 10.4198 11.3695 11.3695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1367 ( 4109 PWs) bands (ev): -46.8617 -46.8617 -46.8508 -46.8508 -18.9405 -18.9405 -18.8887 -18.8887 -18.7695 -18.7695 -18.7232 -18.7232 -18.7186 -18.7186 -18.6835 -18.6835 -13.9589 -13.9589 -11.8320 -11.8320 -1.8981 -1.8981 -0.3660 -0.3660 -0.2010 -0.2010 -0.1061 -0.1061 3.4545 3.4545 3.5748 3.5748 6.9804 6.9804 10.0404 10.0404 10.2673 10.2673 10.7744 10.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2733 ( 4115 PWs) bands (ev): -46.8605 -46.8605 -46.8520 -46.8520 -18.9294 -18.9294 -18.9013 -18.9013 -18.7609 -18.7609 -18.7311 -18.7311 -18.7232 -18.7232 -18.6818 -18.6818 -13.9310 -13.9310 -11.8679 -11.8679 -1.4443 -1.4443 -0.8345 -0.8345 -0.2260 -0.2260 -0.2168 -0.2168 3.5491 3.5491 3.6784 3.6784 7.3925 7.3925 9.8884 9.8884 10.0307 10.0308 10.0584 10.0584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.0322 ( 4120 PWs) bands (ev): -46.8617 -46.8617 -46.8504 -46.8504 -18.9444 -18.9444 -18.8877 -18.8877 -18.7730 -18.7730 -18.7279 -18.7279 -18.7120 -18.7120 -18.6888 -18.6888 -13.9475 -13.9475 -11.8007 -11.8007 -1.9942 -1.9942 -0.4493 -0.4493 -0.2243 -0.2243 0.0162 0.0162 3.2623 3.2623 3.4878 3.4878 7.0898 7.0898 10.0595 10.0595 10.2838 10.2838 11.7030 11.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.1045 ( 4101 PWs) bands (ev): -46.8614 -46.8614 -46.8506 -46.8506 -18.9422 -18.9422 -18.8910 -18.8910 -18.7708 -18.7708 -18.7306 -18.7306 -18.7120 -18.7120 -18.6880 -18.6880 -13.9396 -13.9396 -11.8089 -11.8089 -1.9671 -1.9671 -0.4793 -0.4793 -0.2295 -0.2295 -0.0140 -0.0140 3.3499 3.3499 3.5000 3.5000 7.1882 7.1882 9.9207 9.9207 10.2017 10.2017 11.0777 11.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250 0.2412 ( 4106 PWs) bands (ev): -46.8602 -46.8602 -46.8518 -46.8518 -18.9329 -18.9329 -18.9023 -18.9023 -18.7626 -18.7626 -18.7376 -18.7376 -18.7168 -18.7168 -18.6858 -18.6858 -13.9130 -13.9130 -11.8433 -11.8433 -1.6221 -1.6221 -0.6570 -0.6570 -0.3813 -0.3813 -0.1908 -0.1908 3.4754 3.4754 3.5980 3.5980 7.6185 7.6185 9.5903 9.5903 10.0781 10.0781 10.3393 10.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.3055 ( 4108 PWs) bands (ev): -46.8597 -46.8597 -46.8523 -46.8523 -18.9285 -18.9285 -18.9065 -18.9065 -18.7593 -18.7593 -18.7390 -18.7390 -18.7205 -18.7205 -18.6851 -18.6851 -13.9045 -13.9045 -11.8563 -11.8563 -1.2098 -1.2098 -1.0166 -1.0166 -0.4748 -0.4748 -0.2122 -0.2122 3.4678 3.4678 3.6472 3.6472 7.7494 7.7494 9.7735 9.7735 9.9493 9.9493 10.1853 10.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1250-0.1688 ( 4112 PWs) bands (ev): -46.8608 -46.8608 -46.8513 -46.8513 -18.9381 -18.9381 -18.8950 -18.8950 -18.7672 -18.7672 -18.7314 -18.7314 -18.7175 -18.7175 -18.6869 -18.6869 -13.9261 -13.9261 -11.8297 -11.8297 -1.7008 -1.7008 -0.4998 -0.4998 -0.4177 -0.4177 -0.1763 -0.1763 3.3355 3.3355 3.5779 3.5779 7.3819 7.3819 10.0043 10.0043 10.1237 10.1237 10.9778 10.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0643 ( 4102 PWs) bands (ev): -46.8599 -46.8599 -46.8511 -46.8511 -18.9422 -18.9422 -18.9001 -18.9001 -18.7714 -18.7714 -18.7387 -18.7387 -18.7129 -18.7129 -18.6960 -18.6960 -13.8787 -13.8787 -11.7781 -11.7781 -1.8101 -1.8101 -0.9202 -0.9202 -0.2279 -0.2279 -0.0497 -0.0497 2.8393 2.8393 3.5292 3.5292 7.9362 7.9362 9.7533 9.7533 10.2297 10.2297 12.3134 12.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.0723 ( 4094 PWs) bands (ev): -46.8600 -46.8600 -46.8510 -46.8510 -18.9426 -18.9426 -18.9014 -18.9014 -18.7713 -18.7713 -18.7399 -18.7399 -18.7111 -18.7111 -18.6953 -18.6953 -13.8787 -13.8787 -11.7741 -11.7741 -1.9200 -1.9200 -0.9150 -0.9150 -0.1992 -0.1992 0.0369 0.0369 2.9416 2.9416 3.5070 3.5070 7.8511 7.8511 9.5544 9.5544 10.2810 10.2810 11.8482 11.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 0.2090 ( 4080 PWs) bands (ev): -46.8590 -46.8590 -46.8520 -46.8520 -18.9367 -18.9367 -18.9099 -18.9099 -18.7649 -18.7649 -18.7462 -18.7462 -18.7125 -18.7125 -18.6935 -18.6935 -13.8598 -13.8598 -11.7970 -11.7970 -1.7066 -1.7066 -0.9988 -0.9988 -0.3104 -0.3104 -0.1217 -0.1217 3.1183 3.1183 3.5757 3.5757 8.2578 8.2578 9.1178 9.1178 10.2079 10.2079 10.9775 10.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.3377 ( 4086 PWs) bands (ev): -46.8581 -46.8581 -46.8529 -46.8529 -18.9313 -18.9313 -18.9152 -18.9152 -18.7596 -18.7596 -18.7497 -18.7497 -18.7168 -18.7168 -18.6922 -18.6922 -13.8480 -13.8480 -11.8154 -11.8154 -1.2689 -1.2689 -1.0557 -1.0557 -0.7419 -0.7419 -0.1737 -0.1737 3.1441 3.1441 3.6347 3.6347 8.5494 8.5494 9.2719 9.2719 10.0435 10.0435 10.5407 10.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.2010 ( 4099 PWs) bands (ev): -46.8588 -46.8588 -46.8522 -46.8522 -18.9366 -18.9366 -18.9073 -18.9073 -18.7654 -18.7654 -18.7435 -18.7435 -18.7166 -18.7166 -18.6939 -18.6939 -13.8598 -13.8598 -11.8035 -11.8035 -1.4290 -1.4290 -0.9957 -0.9957 -0.5761 -0.5761 -0.1620 -0.1620 2.9667 2.9667 3.6083 3.6083 8.2952 8.2952 9.6476 9.6476 10.0987 10.0987 11.1459 11.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.0965 ( 4111 PWs) bands (ev): -46.8577 -46.8577 -46.8524 -46.8524 -18.9396 -18.9396 -18.9149 -18.9149 -18.7694 -18.7694 -18.7500 -18.7500 -18.7128 -18.7128 -18.7020 -18.7020 -13.8087 -13.8087 -11.7557 -11.7557 -1.6417 -1.6417 -1.2850 -1.2850 -0.2717 -0.2717 -0.0869 -0.0869 2.4215 2.4215 3.5818 3.5818 8.9765 8.9765 9.4721 9.4721 10.2218 10.2218 11.8683 11.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.0402 ( 4104 PWs) bands (ev): -46.8580 -46.8580 -46.8521 -46.8521 -18.9415 -18.9415 -18.9150 -18.9150 -18.7707 -18.7707 -18.7493 -18.7493 -18.7121 -18.7121 -18.7004 -18.7004 -13.8111 -13.8111 -11.7480 -11.7480 -1.8281 -1.8281 -1.2473 -1.2473 -0.1905 -0.1905 -0.0090 -0.0090 2.5423 2.5423 3.5482 3.5482 8.4944 8.4944 9.6106 9.6106 10.2962 10.2962 12.1962 12.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750 0.1768 ( 4087 PWs) bands (ev): -46.8573 -46.8573 -46.8527 -46.8527 -18.9387 -18.9387 -18.9211 -18.9211 -18.7671 -18.7671 -18.7534 -18.7534 -18.7100 -18.7100 -18.6998 -18.6998 -13.8017 -13.8017 -11.7564 -11.7564 -1.7359 -1.7359 -1.3718 -1.3718 -0.2149 -0.2149 -0.0422 -0.0422 2.7428 2.7428 3.5744 3.5744 8.4942 8.4942 9.3806 9.3806 10.2923 10.2923 11.5710 11.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.3698 ( 4104 PWs) bands (ev): -46.8561 -46.8561 -46.8539 -46.8539 -18.9354 -18.9354 -18.9245 -18.9245 -18.7621 -18.7621 -18.7576 -18.7576 -18.7126 -18.7126 -18.6990 -18.6990 -13.7935 -13.7935 -11.7693 -11.7693 -1.5022 -1.5022 -1.3918 -1.3918 -0.4361 -0.4361 -0.1215 -0.1215 2.7819 2.7819 3.6163 3.6163 8.6315 8.6315 9.6562 9.6562 10.2305 10.2305 11.0368 11.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3750-0.2332 ( 4107 PWs) bands (ev): -46.8565 -46.8565 -46.8535 -46.8535 -18.9369 -18.9369 -18.9197 -18.9197 -18.7647 -18.7647 -18.7543 -18.7543 -18.7143 -18.7143 -18.7002 -18.7002 -13.7979 -13.7979 -11.7688 -11.7688 -1.4797 -1.4797 -1.2524 -1.2524 -0.5477 -0.5477 -0.1286 -0.1286 2.5864 2.5864 3.6213 3.6213 8.9674 8.9674 9.6935 9.6935 10.1387 10.1387 11.4038 11.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1287 ( 4098 PWs) bands (ev): -46.8561 -46.8561 -46.8535 -46.8535 -18.9374 -18.9374 -18.9228 -18.9228 -18.7668 -18.7668 -18.7567 -18.7567 -18.7084 -18.7084 -18.7078 -18.7078 -13.7793 -13.7793 -11.7465 -11.7465 -1.6545 -1.6545 -1.3221 -1.3221 -0.3146 -0.3146 -0.0909 -0.0909 2.2529 2.2529 3.6047 3.6047 9.1446 9.1446 10.0257 10.0257 10.2115 10.2115 11.0471 11.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2653 ( 4101 PWs) bands (ev): -46.8560 -46.8560 -46.8537 -46.8537 -18.9386 -18.9386 -18.9237 -18.9237 -18.7668 -18.7668 -18.7568 -18.7568 -18.7110 -18.7110 -18.7037 -18.7037 -13.7772 -13.7772 -11.7459 -11.7459 -1.7372 -1.7372 -1.2852 -1.2852 -0.3205 -0.3205 -0.0905 -0.0905 2.4073 2.4073 3.5962 3.5962 8.7163 8.7163 10.1930 10.1930 10.4410 10.4410 11.1813 11.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4020 ( 4091 PWs) bands (ev): -46.8556 -46.8556 -46.8540 -46.8540 -18.9372 -18.9372 -18.9286 -18.9286 -18.7658 -18.7658 -18.7582 -18.7582 -18.7082 -18.7082 -18.7033 -18.7033 -13.7738 -13.7738 -11.7450 -11.7450 -1.7240 -1.7240 -1.4613 -1.4613 -0.2338 -0.2338 -0.0587 -0.0587 2.6068 2.6068 3.5903 3.5903 8.4168 8.4168 10.1582 10.1582 10.2230 10.2230 11.2788 11.2788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0012-0.0322 ( 4120 PWs) bands (ev): -46.8617 -46.8617 -46.8504 -46.8504 -18.9444 -18.9444 -18.8877 -18.8877 -18.7730 -18.7730 -18.7279 -18.7279 -18.7120 -18.7120 -18.6888 -18.6888 -13.9475 -13.9475 -11.8007 -11.8007 -1.9942 -1.9942 -0.4493 -0.4493 -0.2243 -0.2243 0.0162 0.0162 3.2623 3.2623 3.4878 3.4878 7.0898 7.0898 10.0595 10.0595 10.2838 10.2838 11.7030 11.7030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0012 0.1045 ( 4101 PWs) bands (ev): -46.8614 -46.8614 -46.8506 -46.8506 -18.9422 -18.9422 -18.8910 -18.8910 -18.7708 -18.7708 -18.7306 -18.7306 -18.7120 -18.7120 -18.6880 -18.6880 -13.9396 -13.9396 -11.8089 -11.8089 -1.9671 -1.9671 -0.4793 -0.4793 -0.2295 -0.2295 -0.0140 -0.0140 3.3499 3.3499 3.5000 3.5000 7.1882 7.1882 9.9207 9.9207 10.2017 10.2017 11.0777 11.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0012 0.2412 ( 4106 PWs) bands (ev): -46.8602 -46.8602 -46.8518 -46.8518 -18.9329 -18.9329 -18.9023 -18.9023 -18.7626 -18.7626 -18.7376 -18.7376 -18.7168 -18.7168 -18.6858 -18.6858 -13.9130 -13.9130 -11.8433 -11.8433 -1.6221 -1.6221 -0.6570 -0.6570 -0.3813 -0.3813 -0.1908 -0.1908 3.4754 3.4754 3.5980 3.5980 7.6185 7.6185 9.5903 9.5903 10.0781 10.0781 10.3393 10.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0012-0.3055 ( 4108 PWs) bands (ev): -46.8597 -46.8597 -46.8523 -46.8523 -18.9285 -18.9285 -18.9065 -18.9065 -18.7593 -18.7593 -18.7390 -18.7390 -18.7205 -18.7205 -18.6851 -18.6851 -13.9045 -13.9045 -11.8563 -11.8563 -1.2098 -1.2098 -1.0166 -1.0166 -0.4748 -0.4748 -0.2122 -0.2122 3.4678 3.4678 3.6472 3.6472 7.7494 7.7494 9.7735 9.7735 9.9493 9.9493 10.1853 10.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0012-0.1688 ( 4112 PWs) bands (ev): -46.8608 -46.8608 -46.8513 -46.8513 -18.9381 -18.9381 -18.8950 -18.8950 -18.7672 -18.7672 -18.7314 -18.7314 -18.7175 -18.7175 -18.6869 -18.6869 -13.9261 -13.9261 -11.8297 -11.8297 -1.7008 -1.7008 -0.4998 -0.4998 -0.4177 -0.4177 -0.1763 -0.1763 3.3355 3.3355 3.5779 3.5779 7.3819 7.3819 10.0043 10.0043 10.1237 10.1237 10.9778 10.9778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238-0.0643 ( 4101 PWs) bands (ev): -46.8610 -46.8610 -46.8507 -46.8507 -18.9427 -18.9427 -18.8921 -18.8921 -18.7713 -18.7713 -18.7322 -18.7322 -18.7142 -18.7142 -18.6912 -18.6912 -13.9196 -13.9196 -11.7963 -11.7963 -1.8752 -1.8752 -0.4863 -0.4863 -0.3753 -0.3753 -0.1073 -0.1073 3.2419 3.2419 3.3837 3.3837 7.4189 7.4189 10.0101 10.0101 10.4181 10.4181 11.7954 11.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238 0.0723 ( 4108 PWs) bands (ev): -46.8611 -46.8611 -46.8505 -46.8505 -18.9431 -18.9431 -18.8931 -18.8931 -18.7714 -18.7714 -18.7341 -18.7341 -18.7114 -18.7114 -18.6912 -18.6912 -13.9199 -13.9199 -11.7918 -11.7918 -1.9826 -1.9826 -0.5015 -0.5015 -0.3667 -0.3667 0.0340 0.0340 3.3258 3.3258 3.3575 3.3575 7.3854 7.3854 9.8949 9.8949 10.3365 10.3365 11.2301 11.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238 0.2090 ( 4112 PWs) bands (ev): -46.8601 -46.8601 -46.8516 -46.8516 -18.9358 -18.9358 -18.9028 -18.9028 -18.7646 -18.7646 -18.7411 -18.7411 -18.7141 -18.7141 -18.6892 -18.6892 -13.8970 -13.8970 -11.8204 -11.8204 -1.7586 -1.7586 -0.6028 -0.6028 -0.3917 -0.3917 -0.2050 -0.2050 3.4506 3.4506 3.4791 3.4791 7.7704 7.7704 9.6113 9.6113 9.8896 9.8896 10.6025 10.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238-0.3377 ( 4105 PWs) bands (ev): -46.8591 -46.8591 -46.8525 -46.8525 -18.9284 -18.9284 -18.9100 -18.9100 -18.7583 -18.7583 -18.7447 -18.7447 -18.7195 -18.7195 -18.6877 -18.6877 -13.8822 -13.8822 -11.8427 -11.8427 -1.2816 -1.2816 -0.9083 -0.9083 -0.4655 -0.4655 -0.4147 -0.4147 3.4476 3.4476 3.5846 3.5846 8.0454 8.0454 9.6850 9.6850 9.6959 9.6959 10.3765 10.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1238-0.2010 ( 4100 PWs) bands (ev): -46.8599 -46.8599 -46.8518 -46.8518 -18.9355 -18.9355 -18.9006 -18.9006 -18.7646 -18.7646 -18.7369 -18.7369 -18.7198 -18.7198 -18.6890 -18.6890 -13.8964 -13.8964 -11.8276 -11.8276 -1.4829 -1.4829 -0.6271 -0.6271 -0.4887 -0.4887 -0.4050 -0.4050 3.3215 3.3215 3.5230 3.5230 7.7512 7.7512 9.9826 9.9826 10.0746 10.0746 10.8852 10.8852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2489-0.0965 ( 4097 PWs) bands (ev): -46.8593 -46.8593 -46.8514 -46.8514 -18.9401 -18.9401 -18.9030 -18.9030 -18.7695 -18.7695 -18.7416 -18.7416 -18.7174 -18.7174 -18.6972 -18.6972 -13.8552 -13.8552 -11.7775 -11.7775 -1.6578 -1.6578 -0.9185 -0.9185 -0.3911 -0.3911 -0.2199 -0.2199 2.8909 2.8909 3.4018 3.4018 8.2795 8.2795 9.8106 9.8106 10.2277 10.2277 12.0487 12.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2489 0.0402 ( 4102 PWs) bands (ev): -46.8597 -46.8597 -46.8509 -46.8509 -18.9423 -18.9423 -18.9022 -18.9022 -18.7714 -18.7714 -18.7418 -18.7418 -18.7142 -18.7142 -18.6970 -18.6970 -13.8609 -13.8609 -11.7651 -11.7651 -1.8800 -1.8800 -0.8871 -0.8871 -0.3791 -0.3791 0.0254 0.0254 2.9308 2.9308 3.3678 3.3678 8.0561 8.0561 9.6527 9.6527 10.3898 10.3898 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2489 0.1768 ( 4092 PWs) bands (ev): -46.8590 -46.8590 -46.8517 -46.8517 -18.9382 -18.9382 -18.9092 -18.9092 -18.7670 -18.7670 -18.7473 -18.7473 -18.7135 -18.7135 -18.6955 -18.6955 -13.8462 -13.8462 -11.7809 -11.7809 -1.7864 -1.7864 -0.9506 -0.9506 -0.4094 -0.4094 -0.0752 -0.0752 3.0947 3.0947 3.4545 3.4545 8.2996 8.2996 9.2938 9.2938 10.0752 10.0752 11.2630 11.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2489-0.3698 ( 4091 PWs) bands (ev): -46.8578 -46.8578 -46.8528 -46.8528 -18.9312 -18.9312 -18.9167 -18.9167 -18.7608 -18.7608 -18.7517 -18.7517 -18.7178 -18.7178 -18.6941 -18.6941 -13.8312 -13.8312 -11.8032 -11.8032 -1.4155 -1.4155 -1.0184 -1.0184 -0.5634 -0.5634 -0.3534 -0.3534 3.1769 3.1769 3.5300 3.5300 8.7887 8.7887 9.1633 9.1633 9.7766 9.7766 10.8061 10.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2489-0.2332 ( 4091 PWs) bands (ev): -46.8581 -46.8581 -46.8526 -46.8526 -18.9341 -18.9341 -18.9111 -18.9111 -18.7636 -18.7636 -18.7466 -18.7466 -18.7206 -18.7206 -18.6950 -18.6950 -13.8368 -13.8368 -11.8010 -11.8010 -1.2530 -1.2530 -0.9799 -0.9799 -0.7051 -0.7051 -0.3961 -0.3961 3.0402 3.0402 3.5153 3.5153 8.6148 8.6148 9.5141 9.5141 10.1142 10.1142 10.9465 10.9465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3739-0.1287 ( 4099 PWs) bands (ev): -46.8571 -46.8571 -46.8526 -46.8526 -18.9375 -18.9375 -18.9161 -18.9161 -18.7690 -18.7690 -18.7503 -18.7503 -18.7184 -18.7184 -18.7026 -18.7026 -13.7911 -13.7911 -11.7554 -11.7554 -1.4989 -1.4989 -1.2906 -1.2906 -0.3766 -0.3766 -0.2684 -0.2684 2.4964 2.4964 3.4654 3.4654 9.3370 9.3370 9.4567 9.4567 10.1514 10.1514 11.6252 11.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3739 0.0080 ( 4096 PWs) bands (ev): -46.8577 -46.8577 -46.8519 -46.8519 -18.9404 -18.9404 -18.9144 -18.9144 -18.7711 -18.7711 -18.7493 -18.7493 -18.7169 -18.7169 -18.7017 -18.7017 -13.7963 -13.7963 -11.7445 -11.7445 -1.7441 -1.7441 -1.2233 -1.2233 -0.3512 -0.3512 -0.0656 -0.0656 2.5297 2.5297 3.4215 3.4215 8.7425 8.7425 9.7186 9.7186 10.3192 10.3192 12.2525 12.2526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3739 0.1447 ( 4088 PWs) bands (ev): -46.8573 -46.8573 -46.8523 -46.8523 -18.9390 -18.9390 -18.9191 -18.9191 -18.7696 -18.7696 -18.7521 -18.7521 -18.7147 -18.7147 -18.7005 -18.7005 -13.7897 -13.7897 -11.7480 -11.7480 -1.7516 -1.7516 -1.3051 -1.3051 -0.3608 -0.3608 -0.0280 -0.0280 2.7177 2.7177 3.4572 3.4572 8.5291 8.5291 9.5524 9.5524 10.2950 10.2950 11.8402 11.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3739-0.4020 ( 4093 PWs) bands (ev): -46.8562 -46.8562 -46.8535 -46.8535 -18.9343 -18.9343 -18.9246 -18.9246 -18.7666 -18.7666 -18.7546 -18.7546 -18.7158 -18.7158 -18.7001 -18.7001 -13.7804 -13.7804 -11.7612 -11.7612 -1.4985 -1.4985 -1.4314 -1.4314 -0.4046 -0.4046 -0.2014 -0.2014 2.8250 2.8250 3.4986 3.4986 8.6587 8.6587 9.5803 9.5803 10.1500 10.1500 11.3349 11.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3739-0.2653 ( 4099 PWs) bands (ev): -46.8559 -46.8559 -46.8538 -46.8538 -18.9347 -18.9347 -18.9215 -18.9215 -18.7663 -18.7663 -18.7532 -18.7532 -18.7190 -18.7190 -18.7007 -18.7007 -13.7813 -13.7813 -11.7657 -11.7657 -1.4525 -1.4525 -1.2198 -1.2198 -0.5402 -0.5402 -0.3286 -0.3286 2.6921 2.6921 3.5194 3.5194 8.8515 8.8515 9.9108 9.9108 10.1340 10.1340 11.1963 11.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5012 0.0965 ( 4099 PWs) bands (ev): -46.8559 -46.8559 -46.8534 -46.8534 -18.9366 -18.9366 -18.9222 -18.9222 -18.7698 -18.7698 -18.7540 -18.7540 -18.7160 -18.7160 -18.7059 -18.7059 -13.7658 -13.7658 -11.7427 -11.7427 -1.6192 -1.6192 -1.2963 -1.2963 -0.3709 -0.3709 -0.2069 -0.2069 2.3253 2.3253 3.4858 3.4858 9.0467 9.0467 10.1064 10.1064 10.4336 10.4336 10.9130 10.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5012 0.2332 ( 4105 PWs) bands (ev): -46.8559 -46.8559 -46.8534 -46.8534 -18.9374 -18.9374 -18.9225 -18.9225 -18.7697 -18.7697 -18.7541 -18.7541 -18.7158 -18.7158 -18.7054 -18.7054 -13.7648 -13.7648 -11.7418 -11.7418 -1.6521 -1.6521 -1.2784 -1.2784 -0.3853 -0.3853 -0.2024 -0.2024 2.3800 2.3800 3.4733 3.4733 8.9720 8.9720 10.0989 10.0989 10.6119 10.6119 10.9950 10.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5012 0.3698 ( 4099 PWs) bands (ev): -46.8556 -46.8556 -46.8537 -46.8537 -18.9371 -18.9371 -18.9260 -18.9260 -18.7695 -18.7695 -18.7548 -18.7548 -18.7147 -18.7147 -18.7036 -18.7036 -13.7614 -13.7614 -11.7409 -11.7409 -1.6916 -1.6916 -1.3708 -1.3708 -0.3622 -0.3622 -0.1479 -0.1479 2.5807 2.5807 3.4734 3.4734 8.5331 8.5331 10.1385 10.1385 10.5861 10.5861 11.1911 11.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5012-0.1768 ( 4096 PWs) bands (ev): -46.8554 -46.8554 -46.8539 -46.8539 -18.9353 -18.9353 -18.9286 -18.9286 -18.7695 -18.7695 -18.7553 -18.7553 -18.7137 -18.7137 -18.7034 -18.7034 -13.7604 -13.7604 -11.7412 -11.7412 -1.6425 -1.6425 -1.4903 -1.4903 -0.3495 -0.3495 -0.0930 -0.0930 2.6591 2.6591 3.4589 3.4589 8.4714 8.4714 9.9230 9.9230 10.5936 10.5936 11.0468 11.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5012-0.0402 ( 4100 PWs) bands (ev): -46.8556 -46.8556 -46.8537 -46.8537 -18.9373 -18.9373 -18.9239 -18.9239 -18.7699 -18.7699 -18.7543 -18.7543 -18.7162 -18.7162 -18.7036 -18.7036 -13.7631 -13.7631 -11.7422 -11.7422 -1.7033 -1.7033 -1.2977 -1.2977 -0.3623 -0.3623 -0.1830 -0.1830 2.5209 2.5209 3.4746 3.4746 8.5809 8.5809 10.1175 10.1175 10.6836 10.6836 11.1846 11.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3762 0.0643 ( 4105 PWs) bands (ev): -46.8574 -46.8574 -46.8522 -46.8522 -18.9396 -18.9396 -18.9146 -18.9146 -18.7716 -18.7716 -18.7494 -18.7494 -18.7155 -18.7155 -18.7036 -18.7036 -13.7950 -13.7950 -11.7468 -11.7468 -1.6847 -1.6847 -1.2338 -1.2338 -0.3685 -0.3685 -0.0868 -0.0868 2.4752 2.4752 3.4447 3.4447 8.8312 8.8312 9.6417 9.6417 10.1507 10.1507 12.0377 12.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3762 0.2010 ( 4105 PWs) bands (ev): -46.8565 -46.8565 -46.8532 -46.8532 -18.9366 -18.9366 -18.9187 -18.9187 -18.7686 -18.7686 -18.7519 -18.7519 -18.7160 -18.7160 -18.7036 -18.7036 -13.7857 -13.7857 -11.7587 -11.7587 -1.4338 -1.4338 -1.3076 -1.3076 -0.4825 -0.4825 -0.2532 -0.2532 2.5452 2.5452 3.4907 3.4907 9.2221 9.2221 9.6526 9.6526 9.9924 9.9924 11.7834 11.7836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3762 0.3377 ( 4115 PWs) bands (ev): -46.8556 -46.8556 -46.8541 -46.8541 -18.9342 -18.9342 -18.9241 -18.9241 -18.7666 -18.7666 -18.7539 -18.7539 -18.7165 -18.7165 -18.7018 -18.7018 -13.7788 -13.7788 -11.7635 -11.7635 -1.4571 -1.4571 -1.2693 -1.2693 -0.5318 -0.5318 -0.3037 -0.3037 2.7440 2.7440 3.4957 3.4957 8.7873 8.7873 9.9244 9.9244 10.2643 10.2643 11.0903 11.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3762-0.2090 ( 4105 PWs) bands (ev): -46.8566 -46.8566 -46.8531 -46.8531 -18.9362 -18.9362 -18.9226 -18.9226 -18.7684 -18.7684 -18.7531 -18.7531 -18.7141 -18.7141 -18.7020 -18.7020 -13.7839 -13.7839 -11.7546 -11.7546 -1.5993 -1.5993 -1.3727 -1.3727 -0.3693 -0.3693 -0.1604 -0.1604 2.7930 2.7930 3.4323 3.4323 8.6159 8.6159 9.7062 9.7062 10.0475 10.0475 11.5999 11.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3762-0.0723 ( 4091 PWs) bands (ev): -46.8575 -46.8575 -46.8522 -46.8522 -18.9400 -18.9400 -18.9161 -18.9161 -18.7715 -18.7715 -18.7499 -18.7499 -18.7150 -18.7150 -18.7020 -18.7020 -13.7939 -13.7939 -11.7442 -11.7442 -1.7769 -1.7769 -1.2423 -1.2423 -0.3495 -0.3495 -0.0294 -0.0294 2.6452 2.6452 3.3989 3.3989 8.5098 8.5098 9.7171 9.7171 10.1725 10.1725 12.0332 12.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2512 0.0322 ( 4094 PWs) bands (ev): -46.8596 -46.8596 -46.8511 -46.8511 -18.9422 -18.9422 -18.9017 -18.9017 -18.7723 -18.7723 -18.7414 -18.7414 -18.7122 -18.7122 -18.6995 -18.6995 -13.8605 -13.8605 -11.7655 -11.7655 -1.8400 -1.8400 -0.8816 -0.8816 -0.3941 -0.3941 0.0077 0.0077 2.8738 2.8738 3.3678 3.3678 8.1105 8.1105 9.5848 9.5848 10.1823 10.1823 12.4510 12.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2512 0.1688 ( 4100 PWs) bands (ev): -46.8587 -46.8587 -46.8519 -46.8519 -18.9378 -18.9378 -18.9072 -18.9072 -18.7681 -18.7681 -18.7449 -18.7449 -18.7146 -18.7146 -18.6984 -18.6984 -13.8458 -13.8458 -11.7853 -11.7853 -1.5648 -1.5648 -0.9438 -0.9438 -0.4933 -0.4933 -0.2348 -0.2348 2.9260 2.9260 3.4612 3.4612 8.4864 8.4864 9.6308 9.6308 9.9008 9.9008 11.6623 11.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2512 0.3055 ( 4103 PWs) bands (ev): -46.8576 -46.8576 -46.8530 -46.8530 -18.9314 -18.9314 -18.9159 -18.9159 -18.7623 -18.7623 -18.7496 -18.7496 -18.7178 -18.7178 -18.6961 -18.6961 -13.8307 -13.8307 -11.8029 -11.8029 -1.2023 -1.2023 -0.9962 -0.9962 -0.7946 -0.7946 -0.3703 -0.3703 3.0946 3.0946 3.5076 3.5076 8.8333 8.8333 9.4373 9.4373 9.9377 9.9377 10.6907 10.6907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2512-0.2412 ( 4096 PWs) bands (ev): -46.8581 -46.8581 -46.8525 -46.8525 -18.9341 -18.9341 -18.9135 -18.9135 -18.7643 -18.7643 -18.7488 -18.7488 -18.7152 -18.7152 -18.6967 -18.6967 -13.8363 -13.8363 -11.7938 -11.7938 -1.5133 -1.5133 -0.9948 -0.9948 -0.4683 -0.4683 -0.3343 -0.3343 3.1415 3.1415 3.4332 3.4332 8.6872 8.6872 9.1679 9.1679 10.0240 10.0240 11.1153 11.1153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2512-0.1045 ( 4091 PWs) bands (ev): -46.8593 -46.8593 -46.8513 -46.8513 -18.9408 -18.9408 -18.9046 -18.9046 -18.7705 -18.7705 -18.7435 -18.7435 -18.7121 -18.7121 -18.6986 -18.6986 -13.8547 -13.8547 -11.7707 -11.7707 -1.8217 -1.8217 -0.9075 -0.9075 -0.3908 -0.3908 -0.0359 -0.0359 3.0182 3.0182 3.3360 3.3360 8.1677 8.1677 9.4542 9.4542 10.1421 10.1421 12.0175 12.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1262 0.0000 ( 4101 PWs) bands (ev): -46.8612 -46.8612 -46.8505 -46.8505 -18.9440 -18.9440 -18.8913 -18.8913 -18.7729 -18.7729 -18.7329 -18.7329 -18.7095 -18.7095 -18.6933 -18.6933 -13.9234 -13.9234 -11.7878 -11.7878 -1.9753 -1.9753 -0.4367 -0.4367 -0.4222 -0.4222 0.0432 0.0432 3.2536 3.2536 3.3389 3.3389 7.3731 7.3731 9.8987 9.8987 10.1643 10.1643 11.9891 11.9891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1262 0.1367 ( 4098 PWs) bands (ev): -46.8605 -46.8605 -46.8511 -46.8511 -18.9400 -18.9400 -18.8964 -18.8964 -18.7691 -18.7691 -18.7362 -18.7362 -18.7123 -18.7123 -18.6918 -18.6918 -13.9092 -13.9092 -11.8061 -11.8061 -1.8140 -1.8140 -0.4877 -0.4877 -0.4456 -0.4456 -0.1432 -0.1432 3.3131 3.3131 3.4096 3.4096 7.5938 7.5938 9.7966 9.7966 10.0535 10.0535 11.3976 11.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1262 0.2733 ( 4102 PWs) bands (ev): -46.8593 -46.8593 -46.8523 -46.8523 -18.9308 -18.9308 -18.9074 -18.9074 -18.7610 -18.7610 -18.7426 -18.7426 -18.7176 -18.7176 -18.6893 -18.6893 -13.8858 -13.8858 -11.8360 -11.8360 -1.3859 -1.3859 -0.7966 -0.7966 -0.4855 -0.4855 -0.3782 -0.3782 3.4409 3.4409 3.4982 3.4982 8.0317 8.0317 9.6229 9.6229 9.9492 9.9492 10.4544 10.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1262-0.2733 ( 4102 PWs) bands (ev): -46.8593 -46.8593 -46.8523 -46.8523 -18.9308 -18.9308 -18.9074 -18.9074 -18.7610 -18.7610 -18.7426 -18.7426 -18.7176 -18.7176 -18.6893 -18.6893 -13.8858 -13.8858 -11.8360 -11.8360 -1.3859 -1.3859 -0.7966 -0.7966 -0.4855 -0.4855 -0.3782 -0.3782 3.4409 3.4409 3.4982 3.4982 8.0317 8.0317 9.6229 9.6229 9.9492 9.9492 10.4544 10.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1262-0.1367 ( 4098 PWs) bands (ev): -46.8605 -46.8605 -46.8511 -46.8511 -18.9400 -18.9400 -18.8964 -18.8964 -18.7691 -18.7691 -18.7362 -18.7362 -18.7123 -18.7123 -18.6918 -18.6918 -13.9092 -13.9092 -11.8061 -11.8061 -1.8140 -1.8140 -0.4877 -0.4877 -0.4456 -0.4456 -0.1432 -0.1432 3.3131 3.3131 3.4096 3.4096 7.5938 7.5938 9.7966 9.7966 10.0535 10.0535 11.3976 11.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0023-0.0643 ( 4102 PWs) bands (ev): -46.8599 -46.8599 -46.8511 -46.8511 -18.9422 -18.9422 -18.9001 -18.9001 -18.7714 -18.7714 -18.7387 -18.7387 -18.7129 -18.7129 -18.6960 -18.6960 -13.8787 -13.8787 -11.7781 -11.7781 -1.8101 -1.8101 -0.9202 -0.9202 -0.2279 -0.2279 -0.0497 -0.0497 2.8393 2.8393 3.5292 3.5292 7.9362 7.9362 9.7533 9.7533 10.2297 10.2297 12.3134 12.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0023 0.0723 ( 4094 PWs) bands (ev): -46.8600 -46.8600 -46.8510 -46.8510 -18.9426 -18.9426 -18.9014 -18.9014 -18.7713 -18.7713 -18.7399 -18.7399 -18.7111 -18.7111 -18.6953 -18.6953 -13.8787 -13.8787 -11.7741 -11.7741 -1.9200 -1.9200 -0.9150 -0.9150 -0.1992 -0.1992 0.0369 0.0369 2.9416 2.9416 3.5070 3.5070 7.8511 7.8511 9.5544 9.5544 10.2810 10.2810 11.8482 11.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0023 0.2090 ( 4080 PWs) bands (ev): -46.8590 -46.8590 -46.8520 -46.8520 -18.9367 -18.9367 -18.9099 -18.9099 -18.7649 -18.7649 -18.7462 -18.7462 -18.7125 -18.7125 -18.6935 -18.6935 -13.8598 -13.8598 -11.7970 -11.7970 -1.7066 -1.7066 -0.9988 -0.9988 -0.3104 -0.3104 -0.1217 -0.1217 3.1183 3.1183 3.5757 3.5757 8.2578 8.2578 9.1178 9.1178 10.2079 10.2079 10.9775 10.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0023-0.3377 ( 4086 PWs) bands (ev): -46.8581 -46.8581 -46.8529 -46.8529 -18.9313 -18.9313 -18.9152 -18.9152 -18.7596 -18.7596 -18.7497 -18.7497 -18.7168 -18.7168 -18.6922 -18.6922 -13.8480 -13.8480 -11.8154 -11.8154 -1.2689 -1.2689 -1.0557 -1.0557 -0.7419 -0.7419 -0.1737 -0.1737 3.1441 3.1441 3.6347 3.6347 8.5494 8.5494 9.2719 9.2719 10.0435 10.0435 10.5407 10.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0023-0.2010 ( 4099 PWs) bands (ev): -46.8588 -46.8588 -46.8522 -46.8522 -18.9366 -18.9366 -18.9073 -18.9073 -18.7654 -18.7654 -18.7435 -18.7435 -18.7166 -18.7166 -18.6939 -18.6939 -13.8598 -13.8598 -11.8035 -11.8035 -1.4290 -1.4290 -0.9957 -0.9957 -0.5761 -0.5761 -0.1620 -0.1620 2.9667 2.9667 3.6083 3.6083 8.2952 8.2952 9.6476 9.6476 10.0987 10.0987 11.1459 11.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227-0.0965 ( 4097 PWs) bands (ev): -46.8593 -46.8593 -46.8514 -46.8514 -18.9401 -18.9401 -18.9030 -18.9030 -18.7695 -18.7695 -18.7416 -18.7416 -18.7174 -18.7174 -18.6972 -18.6972 -13.8552 -13.8552 -11.7775 -11.7775 -1.6578 -1.6578 -0.9185 -0.9185 -0.3911 -0.3911 -0.2199 -0.2199 2.8909 2.8909 3.4018 3.4018 8.2795 8.2795 9.8106 9.8106 10.2277 10.2277 12.0487 12.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227 0.0402 ( 4102 PWs) bands (ev): -46.8597 -46.8597 -46.8509 -46.8509 -18.9423 -18.9423 -18.9022 -18.9022 -18.7714 -18.7714 -18.7418 -18.7418 -18.7142 -18.7142 -18.6970 -18.6970 -13.8609 -13.8609 -11.7651 -11.7651 -1.8800 -1.8800 -0.8871 -0.8871 -0.3791 -0.3791 0.0254 0.0254 2.9308 2.9308 3.3678 3.3678 8.0561 8.0561 9.6527 9.6527 10.3898 10.3898 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227 0.1768 ( 4092 PWs) bands (ev): -46.8590 -46.8590 -46.8517 -46.8517 -18.9382 -18.9382 -18.9092 -18.9092 -18.7670 -18.7670 -18.7473 -18.7473 -18.7135 -18.7135 -18.6955 -18.6955 -13.8462 -13.8462 -11.7809 -11.7809 -1.7864 -1.7864 -0.9506 -0.9506 -0.4094 -0.4094 -0.0752 -0.0752 3.0947 3.0947 3.4545 3.4545 8.2996 8.2996 9.2938 9.2938 10.0752 10.0752 11.2630 11.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227-0.3698 ( 4091 PWs) bands (ev): -46.8578 -46.8578 -46.8528 -46.8528 -18.9312 -18.9312 -18.9167 -18.9167 -18.7608 -18.7608 -18.7517 -18.7517 -18.7178 -18.7178 -18.6941 -18.6941 -13.8312 -13.8312 -11.8032 -11.8032 -1.4155 -1.4155 -1.0184 -1.0184 -0.5634 -0.5634 -0.3534 -0.3534 3.1769 3.1769 3.5300 3.5300 8.7887 8.7887 9.1633 9.1633 9.7766 9.7766 10.8061 10.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1227-0.2332 ( 4091 PWs) bands (ev): -46.8581 -46.8581 -46.8526 -46.8526 -18.9341 -18.9341 -18.9111 -18.9111 -18.7636 -18.7636 -18.7466 -18.7466 -18.7206 -18.7206 -18.6950 -18.6950 -13.8368 -13.8368 -11.8010 -11.8010 -1.2530 -1.2530 -0.9799 -0.9799 -0.7051 -0.7051 -0.3961 -0.3961 3.0402 3.0402 3.5153 3.5153 8.6148 8.6148 9.5141 9.5141 10.1142 10.1142 10.9465 10.9465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2477-0.1287 ( 4092 PWs) bands (ev): -46.8578 -46.8578 -46.8519 -46.8519 -18.9370 -18.9370 -18.9101 -18.9101 -18.7686 -18.7686 -18.7471 -18.7471 -18.7235 -18.7235 -18.7016 -18.7016 -13.8028 -13.8028 -11.7643 -11.7643 -1.4385 -1.4385 -0.9216 -0.9216 -0.7986 -0.7986 -0.3243 -0.3243 2.9036 2.9036 3.1581 3.1581 9.0856 9.0856 9.7583 9.7583 9.8697 9.8697 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2477 0.0080 ( 4113 PWs) bands (ev): -46.8585 -46.8585 -46.8512 -46.8512 -18.9405 -18.9405 -18.9076 -18.9076 -18.7711 -18.7711 -18.7471 -18.7471 -18.7202 -18.7202 -18.7014 -18.7014 -13.8111 -13.8111 -11.7492 -11.7492 -1.7293 -1.7293 -0.8807 -0.8807 -0.7606 -0.7606 -0.0205 -0.0205 2.9833 2.9833 2.9999 2.9999 8.6490 8.6490 9.6123 9.6123 10.4059 10.4059 12.5259 12.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2477 0.1447 ( 4097 PWs) bands (ev): -46.8581 -46.8581 -46.8516 -46.8516 -18.9385 -18.9385 -18.9123 -18.9123 -18.7695 -18.7695 -18.7507 -18.7507 -18.7180 -18.7180 -18.7000 -18.7000 -13.8029 -13.8029 -11.7549 -11.7549 -1.7519 -1.7519 -0.9265 -0.9265 -0.7685 -0.7685 0.0027 0.0027 3.0307 3.0307 3.1689 3.1689 8.5459 8.5459 9.5537 9.5537 10.0130 10.0130 11.9932 11.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2477-0.4020 ( 4086 PWs) bands (ev): -46.8569 -46.8569 -46.8528 -46.8528 -18.9318 -18.9318 -18.9198 -18.9198 -18.7662 -18.7662 -18.7528 -18.7528 -18.7203 -18.7203 -18.6993 -18.6993 -13.7896 -13.7896 -11.7736 -11.7736 -1.4961 -1.4961 -0.9912 -0.9912 -0.8106 -0.8106 -0.2665 -0.2665 3.1632 3.1632 3.2393 3.2393 9.1293 9.1293 9.3044 9.3044 9.4933 9.4933 11.3784 11.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2477-0.2653 ( 4079 PWs) bands (ev): -46.8566 -46.8566 -46.8531 -46.8531 -18.9313 -18.9313 -18.9179 -18.9179 -18.7659 -18.7659 -18.7496 -18.7496 -18.7247 -18.7247 -18.6998 -18.6998 -13.7896 -13.7896 -11.7794 -11.7794 -1.2014 -1.2014 -0.9553 -0.9553 -0.8284 -0.8284 -0.6086 -0.6086 3.0118 3.0118 3.3231 3.3231 9.1640 9.1640 9.3514 9.3514 10.0158 10.0158 10.9890 10.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3727-0.1608 ( 4102 PWs) bands (ev): -46.8560 -46.8560 -46.8527 -46.8527 -18.9345 -18.9345 -18.9186 -18.9186 -18.7712 -18.7712 -18.7500 -18.7500 -18.7265 -18.7265 -18.7063 -18.7063 -13.7517 -13.7517 -11.7462 -11.7462 -1.3182 -1.3182 -1.2547 -1.2547 -0.7858 -0.7858 -0.3199 -0.3199 2.6310 2.6310 3.1879 3.1879 9.1972 9.1972 9.8878 9.8878 10.0764 10.0764 11.2250 11.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3727-0.0242 ( 4111 PWs) bands (ev): -46.8568 -46.8568 -46.8519 -46.8519 -18.9379 -18.9379 -18.9159 -18.9159 -18.7720 -18.7720 -18.7507 -18.7507 -18.7245 -18.7245 -18.7062 -18.7062 -13.7575 -13.7575 -11.7358 -11.7358 -1.5609 -1.5609 -1.1838 -1.1838 -0.7648 -0.7648 -0.1016 -0.1016 2.6180 2.6180 3.0902 3.0902 9.0729 9.0729 9.8824 9.8824 10.1412 10.1412 11.9151 11.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3727 0.1125 ( 4097 PWs) bands (ev): -46.8567 -46.8567 -46.8520 -46.8520 -18.9378 -18.9378 -18.9183 -18.9183 -18.7721 -18.7721 -18.7524 -18.7524 -18.7227 -18.7227 -18.7044 -18.7044 -13.7545 -13.7545 -11.7345 -11.7345 -1.6559 -1.6559 -1.2080 -1.2080 -0.7661 -0.7661 -0.0063 -0.0063 2.7126 2.7126 3.1564 3.1564 8.5975 8.5975 9.9082 9.9082 10.2191 10.2191 12.2559 12.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3727-0.4342 ( 4087 PWs) bands (ev): -46.8558 -46.8558 -46.8529 -46.8529 -18.9333 -18.9333 -18.9238 -18.9238 -18.7718 -18.7718 -18.7527 -18.7527 -18.7228 -18.7228 -18.7039 -18.7039 -13.7468 -13.7468 -11.7441 -11.7441 -1.5087 -1.5087 -1.3096 -1.3096 -0.7913 -0.7913 -0.1004 -0.1004 2.8620 2.8620 3.1861 3.1861 8.7922 8.7922 9.4208 9.4208 10.1375 10.1375 11.9337 11.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3727-0.2975 ( 4098 PWs) bands (ev): -46.8548 -46.8548 -46.8538 -46.8538 -18.9309 -18.9309 -18.9243 -18.9243 -18.7712 -18.7712 -18.7511 -18.7511 -18.7259 -18.7259 -18.7047 -18.7047 -13.7451 -13.7451 -11.7513 -11.7513 -1.3562 -1.3562 -1.2416 -1.2416 -0.8013 -0.8013 -0.3445 -0.3445 2.7778 2.7778 3.2605 3.2605 8.7798 8.7798 9.7817 9.7817 10.1881 10.1881 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5023 0.0643 ( 4110 PWs) bands (ev): -46.8552 -46.8552 -46.8531 -46.8531 -18.9349 -18.9349 -18.9215 -18.9215 -18.7739 -18.7739 -18.7512 -18.7512 -18.7252 -18.7252 -18.7086 -18.7086 -13.7326 -13.7326 -11.7336 -11.7336 -1.5248 -1.5248 -1.2486 -1.2486 -0.7500 -0.7500 -0.1809 -0.1809 2.4826 2.4826 3.2092 3.2092 8.8124 8.8124 9.9781 9.9781 10.3528 10.3528 11.4331 11.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5023 0.2010 ( 4102 PWs) bands (ev): -46.8554 -46.8554 -46.8529 -46.8529 -18.9352 -18.9352 -18.9215 -18.9215 -18.7734 -18.7734 -18.7515 -18.7515 -18.7244 -18.7244 -18.7093 -18.7093 -13.7325 -13.7325 -11.7326 -11.7326 -1.4871 -1.4871 -1.2779 -1.2779 -0.7551 -0.7551 -0.1849 -0.1849 2.4644 2.4644 3.1698 3.1698 9.1705 9.1705 9.7466 9.7466 10.4395 10.4395 11.3549 11.3549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5023 0.3377 ( 4096 PWs) bands (ev): -46.8553 -46.8553 -46.8530 -46.8530 -18.9352 -18.9352 -18.9235 -18.9235 -18.7733 -18.7733 -18.7522 -18.7522 -18.7240 -18.7240 -18.7078 -18.7078 -13.7299 -13.7299 -11.7314 -11.7314 -1.5598 -1.5598 -1.2787 -1.2787 -0.7542 -0.7542 -0.1548 -0.1548 2.5733 2.5733 3.1931 3.1931 8.6459 8.6459 10.1476 10.1476 10.4681 10.4681 11.7737 11.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5023-0.2090 ( 4104 PWs) bands (ev): -46.8550 -46.8550 -46.8533 -46.8533 -18.9338 -18.9338 -18.9260 -18.9260 -18.7741 -18.7741 -18.7522 -18.7522 -18.7235 -18.7235 -18.7068 -18.7068 -13.7285 -13.7285 -11.7318 -11.7318 -1.5001 -1.5001 -1.4301 -1.4301 -0.7514 -0.7514 -0.0756 -0.0756 2.7054 2.7054 3.1571 3.1571 8.6372 8.6372 9.6445 9.6445 10.5241 10.5241 11.4946 11.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5023-0.0723 ( 4105 PWs) bands (ev): -46.8550 -46.8550 -46.8533 -46.8533 -18.9347 -18.9347 -18.9237 -18.9237 -18.7743 -18.7743 -18.7517 -18.7517 -18.7246 -18.7246 -18.7070 -18.7070 -13.7302 -13.7302 -11.7331 -11.7331 -1.5689 -1.5689 -1.3019 -1.3019 -0.7499 -0.7499 -0.1179 -0.1179 2.6475 2.6475 3.1832 3.1832 8.5882 8.5882 9.7674 9.7674 10.4218 10.4218 11.7189 11.7190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3773 0.0322 ( 4099 PWs) bands (ev): -46.8566 -46.8566 -46.8521 -46.8521 -18.9380 -18.9380 -18.9158 -18.9158 -18.7742 -18.7742 -18.7498 -18.7498 -18.7230 -18.7230 -18.7066 -18.7066 -13.7574 -13.7574 -11.7339 -11.7339 -1.6264 -1.6264 -1.1649 -1.1649 -0.7620 -0.7620 -0.0344 -0.0344 2.6125 2.6125 3.1392 3.1392 8.6658 8.6658 9.8634 9.8634 10.0800 10.0800 12.3558 12.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3773 0.1688 ( 4108 PWs) bands (ev): -46.8560 -46.8560 -46.8527 -46.8527 -18.9354 -18.9354 -18.9190 -18.9190 -18.7731 -18.7731 -18.7505 -18.7505 -18.7226 -18.7226 -18.7079 -18.7079 -13.7514 -13.7514 -11.7413 -11.7413 -1.4191 -1.4191 -1.2488 -1.2488 -0.7966 -0.7966 -0.1891 -0.1891 2.6056 2.6056 3.1823 3.1823 9.3004 9.3004 9.4377 9.4377 10.0739 10.0739 11.9923 11.9923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3773 0.3055 ( 4103 PWs) bands (ev): -46.8548 -46.8548 -46.8539 -46.8539 -18.9317 -18.9317 -18.9243 -18.9243 -18.7719 -18.7719 -18.7507 -18.7507 -18.7237 -18.7237 -18.7071 -18.7071 -13.7445 -13.7445 -11.7474 -11.7474 -1.3362 -1.3362 -1.2159 -1.2159 -0.8176 -0.8176 -0.3761 -0.3761 2.7089 2.7089 3.2277 3.2277 8.8904 8.8904 9.9148 9.9148 10.4034 10.4034 11.5057 11.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3773-0.2412 ( 4098 PWs) bands (ev): -46.8554 -46.8554 -46.8533 -46.8533 -18.9328 -18.9328 -18.9237 -18.9237 -18.7725 -18.7725 -18.7510 -18.7510 -18.7226 -18.7226 -18.7066 -18.7066 -13.7462 -13.7462 -11.7438 -11.7438 -1.3964 -1.3964 -1.3100 -1.3100 -0.7902 -0.7902 -0.2269 -0.2269 2.8056 2.8056 3.1514 3.1514 8.7976 8.7976 9.7790 9.7790 10.2150 10.2150 11.6426 11.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3773-0.1045 ( 4101 PWs) bands (ev): -46.8564 -46.8564 -46.8523 -46.8523 -18.9372 -18.9372 -18.9180 -18.9180 -18.7739 -18.7739 -18.7504 -18.7504 -18.7225 -18.7225 -18.7061 -18.7061 -13.7542 -13.7542 -11.7354 -11.7354 -1.6154 -1.6154 -1.2069 -1.2069 -0.7650 -0.7650 -0.0415 -0.0415 2.7782 2.7782 3.0648 3.0648 8.6701 8.6701 9.7729 9.7729 10.0388 10.0388 12.0802 12.0803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2523 0.0000 ( 4098 PWs) bands (ev): -46.8583 -46.8583 -46.8514 -46.8514 -18.9405 -18.9405 -18.9076 -18.9076 -18.7731 -18.7731 -18.7463 -18.7463 -18.7176 -18.7176 -18.7033 -18.7033 -13.8106 -13.8106 -11.7470 -11.7470 -1.7561 -1.7561 -0.8566 -0.8566 -0.7761 -0.7761 0.0244 0.0244 2.9209 2.9209 3.0592 3.0592 8.5048 8.5048 9.5054 9.5054 10.1650 10.1650 12.5229 12.5229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2523 0.1367 ( 4095 PWs) bands (ev): -46.8577 -46.8577 -46.8519 -46.8519 -18.9379 -18.9379 -18.9113 -18.9113 -18.7711 -18.7711 -18.7482 -18.7482 -18.7175 -18.7175 -18.7037 -18.7037 -13.8023 -13.8023 -11.7570 -11.7570 -1.6175 -1.6175 -0.9008 -0.9008 -0.8060 -0.8060 -0.1213 -0.1213 2.9615 2.9615 3.1186 3.1186 8.8041 8.8041 9.5319 9.5319 9.8559 9.8559 12.3773 12.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2523 0.2733 ( 4105 PWs) bands (ev): -46.8566 -46.8566 -46.8531 -46.8531 -18.9317 -18.9317 -18.9192 -18.9192 -18.7677 -18.7677 -18.7501 -18.7501 -18.7203 -18.7203 -18.7025 -18.7025 -13.7888 -13.7888 -11.7732 -11.7732 -1.2912 -1.2912 -0.9557 -0.9557 -0.8671 -0.8671 -0.4689 -0.4689 3.0074 3.0074 3.2594 3.2594 9.1329 9.1329 9.5355 9.5355 9.8791 9.8791 11.2580 11.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2523-0.2733 ( 4105 PWs) bands (ev): -46.8566 -46.8566 -46.8531 -46.8531 -18.9317 -18.9317 -18.9192 -18.9192 -18.7677 -18.7677 -18.7501 -18.7501 -18.7203 -18.7203 -18.7025 -18.7025 -13.7888 -13.7888 -11.7732 -11.7732 -1.2912 -1.2912 -0.9557 -0.9557 -0.8671 -0.8671 -0.4689 -0.4689 3.0074 3.0074 3.2594 3.2594 9.1329 9.1329 9.5355 9.5355 9.8791 9.8791 11.2580 11.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2523-0.1367 ( 4095 PWs) bands (ev): -46.8577 -46.8577 -46.8519 -46.8519 -18.9379 -18.9379 -18.9113 -18.9113 -18.7711 -18.7711 -18.7482 -18.7482 -18.7175 -18.7175 -18.7037 -18.7037 -13.8023 -13.8023 -11.7570 -11.7570 -1.6175 -1.6175 -0.9008 -0.9008 -0.8060 -0.8060 -0.1213 -0.1213 2.9615 2.9615 3.1186 3.1186 8.8041 8.8041 9.5319 9.5319 9.8559 9.8559 12.3773 12.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1273-0.0322 ( 4094 PWs) bands (ev): -46.8596 -46.8596 -46.8511 -46.8511 -18.9422 -18.9422 -18.9017 -18.9017 -18.7723 -18.7723 -18.7414 -18.7414 -18.7122 -18.7122 -18.6995 -18.6995 -13.8605 -13.8605 -11.7655 -11.7655 -1.8400 -1.8400 -0.8816 -0.8816 -0.3941 -0.3941 0.0077 0.0077 2.8738 2.8738 3.3678 3.3678 8.1105 8.1105 9.5848 9.5848 10.1823 10.1823 12.4510 12.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1273 0.1045 ( 4091 PWs) bands (ev): -46.8593 -46.8593 -46.8513 -46.8513 -18.9408 -18.9408 -18.9046 -18.9046 -18.7705 -18.7705 -18.7435 -18.7435 -18.7121 -18.7121 -18.6986 -18.6986 -13.8547 -13.8547 -11.7707 -11.7707 -1.8217 -1.8217 -0.9075 -0.9075 -0.3908 -0.3908 -0.0359 -0.0359 3.0182 3.0182 3.3360 3.3360 8.1677 8.1677 9.4542 9.4542 10.1421 10.1421 12.0175 12.0175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1273 0.2412 ( 4096 PWs) bands (ev): -46.8581 -46.8581 -46.8525 -46.8525 -18.9341 -18.9341 -18.9135 -18.9135 -18.7643 -18.7643 -18.7488 -18.7488 -18.7152 -18.7152 -18.6967 -18.6967 -13.8363 -13.8363 -11.7938 -11.7938 -1.5133 -1.5133 -0.9948 -0.9948 -0.4683 -0.4683 -0.3343 -0.3343 3.1415 3.1415 3.4332 3.4332 8.6872 8.6872 9.1679 9.1679 10.0240 10.0240 11.1153 11.1153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1273-0.3055 ( 4103 PWs) bands (ev): -46.8576 -46.8576 -46.8530 -46.8530 -18.9314 -18.9314 -18.9159 -18.9159 -18.7623 -18.7623 -18.7496 -18.7496 -18.7178 -18.7178 -18.6961 -18.6961 -13.8307 -13.8307 -11.8029 -11.8029 -1.2023 -1.2023 -0.9962 -0.9962 -0.7946 -0.7946 -0.3703 -0.3703 3.0946 3.0946 3.5076 3.5076 8.8333 8.8333 9.4373 9.4373 9.9377 9.9377 10.6907 10.6907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1273-0.1688 ( 4100 PWs) bands (ev): -46.8587 -46.8587 -46.8519 -46.8519 -18.9378 -18.9378 -18.9072 -18.9072 -18.7681 -18.7681 -18.7449 -18.7449 -18.7146 -18.7146 -18.6984 -18.6984 -13.8458 -13.8458 -11.7853 -11.7853 -1.5648 -1.5648 -0.9438 -0.9438 -0.4933 -0.4933 -0.2348 -0.2348 2.9260 2.9260 3.4612 3.4612 8.4864 8.4864 9.6308 9.6308 9.9008 9.9008 11.6623 11.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0035-0.0965 ( 4111 PWs) bands (ev): -46.8577 -46.8577 -46.8524 -46.8524 -18.9396 -18.9396 -18.9149 -18.9149 -18.7694 -18.7694 -18.7500 -18.7500 -18.7128 -18.7128 -18.7020 -18.7020 -13.8087 -13.8087 -11.7557 -11.7557 -1.6417 -1.6417 -1.2850 -1.2850 -0.2717 -0.2717 -0.0869 -0.0869 2.4215 2.4215 3.5818 3.5818 8.9765 8.9765 9.4721 9.4721 10.2218 10.2218 11.8683 11.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0035 0.0402 ( 4104 PWs) bands (ev): -46.8580 -46.8580 -46.8521 -46.8521 -18.9415 -18.9415 -18.9150 -18.9150 -18.7707 -18.7707 -18.7493 -18.7493 -18.7121 -18.7121 -18.7004 -18.7004 -13.8111 -13.8111 -11.7480 -11.7480 -1.8281 -1.8281 -1.2473 -1.2473 -0.1905 -0.1905 -0.0090 -0.0090 2.5423 2.5423 3.5482 3.5482 8.4944 8.4944 9.6106 9.6106 10.2962 10.2962 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0035 0.1768 ( 4087 PWs) bands (ev): -46.8573 -46.8573 -46.8527 -46.8527 -18.9387 -18.9387 -18.9211 -18.9211 -18.7671 -18.7671 -18.7534 -18.7534 -18.7100 -18.7100 -18.6998 -18.6998 -13.8017 -13.8017 -11.7564 -11.7564 -1.7359 -1.7359 -1.3718 -1.3718 -0.2149 -0.2149 -0.0422 -0.0422 2.7428 2.7428 3.5744 3.5744 8.4942 8.4942 9.3806 9.3806 10.2923 10.2923 11.5710 11.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0035-0.3698 ( 4104 PWs) bands (ev): -46.8561 -46.8561 -46.8539 -46.8539 -18.9354 -18.9354 -18.9245 -18.9245 -18.7621 -18.7621 -18.7576 -18.7576 -18.7126 -18.7126 -18.6990 -18.6990 -13.7935 -13.7935 -11.7693 -11.7693 -1.5022 -1.5022 -1.3918 -1.3918 -0.4361 -0.4361 -0.1215 -0.1215 2.7819 2.7819 3.6163 3.6163 8.6315 8.6315 9.6562 9.6562 10.2305 10.2305 11.0367 11.0367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0035-0.2332 ( 4107 PWs) bands (ev): -46.8565 -46.8565 -46.8535 -46.8535 -18.9369 -18.9369 -18.9197 -18.9197 -18.7647 -18.7647 -18.7543 -18.7543 -18.7143 -18.7143 -18.7002 -18.7002 -13.7979 -13.7979 -11.7688 -11.7688 -1.4797 -1.4797 -1.2524 -1.2524 -0.5477 -0.5477 -0.1286 -0.1286 2.5864 2.5864 3.6213 3.6213 8.9674 8.9674 9.6935 9.6935 10.1387 10.1387 11.4038 11.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1215-0.1287 ( 4099 PWs) bands (ev): -46.8571 -46.8571 -46.8526 -46.8526 -18.9375 -18.9375 -18.9161 -18.9161 -18.7690 -18.7690 -18.7503 -18.7503 -18.7184 -18.7184 -18.7026 -18.7026 -13.7911 -13.7911 -11.7554 -11.7554 -1.4989 -1.4989 -1.2906 -1.2906 -0.3766 -0.3766 -0.2684 -0.2684 2.4964 2.4964 3.4654 3.4654 9.3370 9.3370 9.4567 9.4567 10.1514 10.1514 11.6252 11.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1215 0.0080 ( 4096 PWs) bands (ev): -46.8577 -46.8577 -46.8519 -46.8519 -18.9404 -18.9404 -18.9144 -18.9144 -18.7711 -18.7711 -18.7493 -18.7493 -18.7169 -18.7169 -18.7017 -18.7017 -13.7963 -13.7963 -11.7445 -11.7445 -1.7441 -1.7441 -1.2233 -1.2233 -0.3512 -0.3512 -0.0656 -0.0656 2.5297 2.5297 3.4215 3.4215 8.7425 8.7425 9.7186 9.7186 10.3192 10.3192 12.2526 12.2526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1215 0.1447 ( 4088 PWs) bands (ev): -46.8573 -46.8573 -46.8523 -46.8523 -18.9390 -18.9390 -18.9191 -18.9191 -18.7696 -18.7696 -18.7521 -18.7521 -18.7147 -18.7147 -18.7005 -18.7005 -13.7897 -13.7897 -11.7480 -11.7480 -1.7516 -1.7516 -1.3051 -1.3051 -0.3608 -0.3608 -0.0280 -0.0280 2.7177 2.7177 3.4572 3.4572 8.5291 8.5291 9.5524 9.5524 10.2950 10.2950 11.8402 11.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1215-0.4020 ( 4093 PWs) bands (ev): -46.8562 -46.8562 -46.8535 -46.8535 -18.9343 -18.9343 -18.9246 -18.9246 -18.7666 -18.7666 -18.7546 -18.7546 -18.7158 -18.7158 -18.7001 -18.7001 -13.7804 -13.7804 -11.7612 -11.7612 -1.4985 -1.4985 -1.4314 -1.4314 -0.4046 -0.4046 -0.2014 -0.2014 2.8250 2.8250 3.4986 3.4986 8.6587 8.6587 9.5803 9.5803 10.1500 10.1500 11.3349 11.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1215-0.2653 ( 4099 PWs) bands (ev): -46.8559 -46.8559 -46.8538 -46.8538 -18.9347 -18.9347 -18.9215 -18.9215 -18.7663 -18.7663 -18.7532 -18.7532 -18.7190 -18.7190 -18.7007 -18.7007 -13.7813 -13.7813 -11.7657 -11.7657 -1.4525 -1.4525 -1.2198 -1.2198 -0.5402 -0.5402 -0.3286 -0.3286 2.6921 2.6921 3.5194 3.5194 8.8515 8.8515 9.9109 9.9109 10.1340 10.1340 11.1965 11.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2465-0.1608 ( 4102 PWs) bands (ev): -46.8560 -46.8560 -46.8527 -46.8527 -18.9345 -18.9345 -18.9186 -18.9186 -18.7712 -18.7712 -18.7500 -18.7500 -18.7265 -18.7265 -18.7063 -18.7063 -13.7517 -13.7517 -11.7462 -11.7462 -1.3182 -1.3182 -1.2547 -1.2547 -0.7858 -0.7858 -0.3199 -0.3199 2.6310 2.6310 3.1879 3.1879 9.1972 9.1972 9.8878 9.8878 10.0764 10.0764 11.2250 11.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2465-0.0242 ( 4111 PWs) bands (ev): -46.8568 -46.8568 -46.8519 -46.8519 -18.9379 -18.9379 -18.9159 -18.9159 -18.7720 -18.7720 -18.7507 -18.7507 -18.7245 -18.7245 -18.7062 -18.7062 -13.7575 -13.7575 -11.7358 -11.7358 -1.5609 -1.5609 -1.1838 -1.1838 -0.7648 -0.7648 -0.1016 -0.1016 2.6180 2.6180 3.0902 3.0902 9.0729 9.0729 9.8824 9.8824 10.1412 10.1412 11.9151 11.9151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2465 0.1125 ( 4097 PWs) bands (ev): -46.8567 -46.8567 -46.8520 -46.8520 -18.9378 -18.9378 -18.9183 -18.9183 -18.7721 -18.7721 -18.7524 -18.7524 -18.7227 -18.7227 -18.7044 -18.7044 -13.7545 -13.7545 -11.7345 -11.7345 -1.6559 -1.6559 -1.2080 -1.2080 -0.7661 -0.7661 -0.0063 -0.0063 2.7126 2.7126 3.1564 3.1564 8.5975 8.5975 9.9082 9.9082 10.2191 10.2191 12.2559 12.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2465-0.4342 ( 4087 PWs) bands (ev): -46.8558 -46.8558 -46.8529 -46.8529 -18.9333 -18.9333 -18.9238 -18.9238 -18.7718 -18.7718 -18.7527 -18.7527 -18.7228 -18.7228 -18.7039 -18.7039 -13.7468 -13.7468 -11.7441 -11.7441 -1.5087 -1.5087 -1.3096 -1.3096 -0.7913 -0.7913 -0.1004 -0.1004 2.8620 2.8620 3.1861 3.1861 8.7922 8.7922 9.4208 9.4208 10.1375 10.1375 11.9337 11.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2465-0.2975 ( 4098 PWs) bands (ev): -46.8548 -46.8548 -46.8538 -46.8538 -18.9309 -18.9309 -18.9243 -18.9243 -18.7712 -18.7712 -18.7511 -18.7511 -18.7259 -18.7259 -18.7047 -18.7047 -13.7451 -13.7451 -11.7513 -11.7513 -1.3562 -1.3562 -1.2416 -1.2416 -0.8013 -0.8013 -0.3445 -0.3445 2.7778 2.7778 3.2605 3.2605 8.7798 8.7798 9.7817 9.7817 10.1881 10.1881 11.4319 11.4319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3715-0.1930 ( 4102 PWs) bands (ev): -46.8548 -46.8548 -46.8529 -46.8529 -18.9325 -18.9325 -18.9219 -18.9219 -18.7736 -18.7736 -18.7522 -18.7522 -18.7289 -18.7289 -18.7112 -18.7112 -13.7132 -13.7132 -11.7336 -11.7336 -1.2344 -1.2344 -1.1862 -1.1862 -1.1805 -1.1805 -0.2304 -0.2304 2.6392 2.6392 3.0214 3.0214 8.8253 8.8253 9.8023 9.8023 10.0904 10.0904 11.4925 11.4925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3715-0.0563 ( 4110 PWs) bands (ev): -46.8556 -46.8556 -46.8521 -46.8521 -18.9353 -18.9353 -18.9193 -18.9193 -18.7729 -18.7729 -18.7534 -18.7534 -18.7278 -18.7278 -18.7116 -18.7116 -13.7169 -13.7169 -11.7272 -11.7272 -1.3802 -1.3802 -1.1508 -1.1508 -1.1337 -1.1337 -0.1198 -0.1198 2.7532 2.7532 2.7626 2.7626 9.1601 9.1601 9.7307 9.7307 9.9899 9.9899 11.8249 11.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3715 0.0803 ( 4107 PWs) bands (ev): -46.8557 -46.8557 -46.8520 -46.8520 -18.9361 -18.9361 -18.9201 -18.9201 -18.7728 -18.7728 -18.7551 -18.7551 -18.7267 -18.7267 -18.7100 -18.7100 -13.7160 -13.7160 -11.7238 -11.7238 -1.5108 -1.5108 -1.1516 -1.1516 -1.1060 -1.1060 -0.0182 -0.0182 2.6350 2.6350 2.9541 2.9541 8.5953 8.5953 9.9398 9.9398 10.2864 10.2864 12.5065 12.5068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3715-0.4664 ( 4077 PWs) bands (ev): -46.8551 -46.8551 -46.8525 -46.8525 -18.9334 -18.9334 -18.9234 -18.9234 -18.7743 -18.7743 -18.7537 -18.7537 -18.7272 -18.7272 -18.7087 -18.7087 -13.7117 -13.7117 -11.7281 -11.7281 -1.4617 -1.4617 -1.2049 -1.2049 -1.1404 -1.1404 -0.0234 -0.0234 2.8012 2.8012 2.9385 2.9385 8.7310 8.7310 9.4479 9.4479 10.0525 10.0525 12.5350 12.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3715-0.3297 ( 4109 PWs) bands (ev): -46.8541 -46.8541 -46.8536 -46.8536 -18.9303 -18.9303 -18.9257 -18.9257 -18.7745 -18.7745 -18.7527 -18.7527 -18.7282 -18.7282 -18.7097 -18.7097 -13.7100 -13.7100 -11.7341 -11.7341 -1.3161 -1.3161 -1.2000 -1.2000 -1.1865 -1.1865 -0.1561 -0.1561 2.7422 2.7422 3.0500 3.0500 8.6999 8.6999 9.4787 9.4787 10.0626 10.0626 12.0309 12.0309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5035 0.0322 ( 4107 PWs) bands (ev): -46.8546 -46.8546 -46.8527 -46.8527 -18.9336 -18.9336 -18.9222 -18.9222 -18.7750 -18.7750 -18.7546 -18.7546 -18.7268 -18.7268 -18.7137 -18.7137 -13.6986 -13.6986 -11.7247 -11.7247 -1.4081 -1.4081 -1.2321 -1.2321 -1.1183 -1.1183 -0.0897 -0.0897 2.5639 2.5639 3.0079 3.0079 8.5526 8.5526 9.7998 9.7998 9.9129 9.9129 12.0819 12.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5035 0.1688 ( 4110 PWs) bands (ev): -46.8548 -46.8548 -46.8525 -46.8525 -18.9338 -18.9338 -18.9220 -18.9220 -18.7744 -18.7744 -18.7543 -18.7543 -18.7271 -18.7271 -18.7145 -18.7145 -13.6987 -13.6987 -11.7236 -11.7236 -1.3365 -1.3365 -1.2772 -1.2772 -1.1235 -1.1235 -0.1089 -0.1089 2.6125 2.6125 2.8677 2.8677 9.1952 9.1952 9.2900 9.2900 9.9862 9.9862 12.1531 12.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5035 0.3055 ( 4103 PWs) bands (ev): -46.8548 -46.8548 -46.8525 -46.8525 -18.9337 -18.9337 -18.9230 -18.9230 -18.7734 -18.7734 -18.7558 -18.7558 -18.7263 -18.7263 -18.7143 -18.7143 -13.6973 -13.6973 -11.7222 -11.7222 -1.3972 -1.3972 -1.2443 -1.2443 -1.1232 -1.1232 -0.0978 -0.0978 2.5525 2.5525 2.9543 2.9543 8.6287 8.6287 9.9381 9.9381 10.1867 10.1867 12.3129 12.3129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5035-0.2412 ( 4090 PWs) bands (ev): -46.8546 -46.8546 -46.8526 -46.8526 -18.9331 -18.9331 -18.9242 -18.9242 -18.7747 -18.7747 -18.7545 -18.7545 -18.7274 -18.7274 -18.7127 -18.7127 -13.6962 -13.6962 -11.7225 -11.7225 -1.3870 -1.3870 -1.3095 -1.3095 -1.1235 -1.1235 -0.0538 -0.0538 2.6515 2.6515 2.9289 2.9289 8.6531 8.6531 9.6885 9.6885 10.0036 10.0036 12.4842 12.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5035-0.1045 ( 4105 PWs) bands (ev): -46.8545 -46.8545 -46.8528 -46.8528 -18.9331 -18.9331 -18.9235 -18.9235 -18.7755 -18.7755 -18.7541 -18.7541 -18.7274 -18.7274 -18.7125 -18.7125 -13.6971 -13.6971 -11.7241 -11.7241 -1.4032 -1.4032 -1.2916 -1.2916 -1.1218 -1.1218 -0.0483 -0.0483 2.6909 2.6909 2.9251 2.9251 8.7095 8.7095 9.3582 9.3582 10.0018 10.0018 12.4105 12.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3785 0.0000 ( 4108 PWs) bands (ev): -46.8555 -46.8555 -46.8523 -46.8523 -18.9360 -18.9360 -18.9191 -18.9191 -18.7755 -18.7755 -18.7526 -18.7526 -18.7266 -18.7266 -18.7108 -18.7108 -13.7172 -13.7172 -11.7248 -11.7248 -1.5155 -1.5155 -1.1302 -1.1302 -1.1004 -1.1004 -0.0158 -0.0158 2.6374 2.6374 2.9681 2.9681 8.5191 8.5191 9.8460 9.8460 9.9856 9.9856 12.2911 12.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3785 0.1367 ( 4104 PWs) bands (ev): -46.8552 -46.8552 -46.8525 -46.8525 -18.9346 -18.9346 -18.9209 -18.9209 -18.7754 -18.7754 -18.7521 -18.7521 -18.7267 -18.7267 -18.7114 -18.7114 -13.7145 -13.7145 -11.7269 -11.7269 -1.4266 -1.4266 -1.1655 -1.1655 -1.1334 -1.1334 -0.0699 -0.0699 2.7277 2.7277 2.8850 2.8850 8.9250 8.9250 9.4075 9.4075 10.0579 10.0579 12.4276 12.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3785 0.2733 ( 4089 PWs) bands (ev): -46.8545 -46.8545 -46.8532 -46.8532 -18.9315 -18.9315 -18.9246 -18.9246 -18.7744 -18.7744 -18.7521 -18.7521 -18.7268 -18.7268 -18.7121 -18.7121 -13.7100 -13.7100 -11.7304 -11.7304 -1.2683 -1.2683 -1.2026 -1.2026 -1.1836 -1.1836 -0.2003 -0.2003 2.6614 2.6614 3.0012 3.0012 8.7643 8.7643 9.8649 9.8649 10.1662 10.1662 11.9419 11.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3785-0.2733 ( 4089 PWs) bands (ev): -46.8545 -46.8545 -46.8532 -46.8532 -18.9315 -18.9315 -18.9246 -18.9246 -18.7744 -18.7744 -18.7521 -18.7521 -18.7268 -18.7268 -18.7121 -18.7121 -13.7100 -13.7100 -11.7304 -11.7304 -1.2683 -1.2683 -1.2026 -1.2026 -1.1836 -1.1836 -0.2003 -0.2003 2.6614 2.6614 3.0012 3.0012 8.7643 8.7643 9.8649 9.8649 10.1662 10.1662 11.9419 11.9419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3785-0.1367 ( 4104 PWs) bands (ev): -46.8552 -46.8552 -46.8525 -46.8525 -18.9346 -18.9346 -18.9209 -18.9209 -18.7754 -18.7754 -18.7521 -18.7521 -18.7267 -18.7267 -18.7114 -18.7114 -13.7145 -13.7145 -11.7269 -11.7269 -1.4266 -1.4266 -1.1655 -1.1655 -1.1334 -1.1334 -0.0699 -0.0699 2.7277 2.7277 2.8850 2.8850 8.9250 8.9250 9.4075 9.4075 10.0579 10.0579 12.4276 12.4276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2535-0.0322 ( 4099 PWs) bands (ev): -46.8566 -46.8566 -46.8521 -46.8521 -18.9380 -18.9380 -18.9158 -18.9158 -18.7742 -18.7742 -18.7498 -18.7498 -18.7230 -18.7230 -18.7066 -18.7066 -13.7574 -13.7574 -11.7339 -11.7339 -1.6264 -1.6264 -1.1649 -1.1649 -0.7620 -0.7620 -0.0344 -0.0344 2.6125 2.6125 3.1392 3.1392 8.6658 8.6658 9.8634 9.8634 10.0800 10.0800 12.3558 12.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2535 0.1045 ( 4101 PWs) bands (ev): -46.8564 -46.8564 -46.8523 -46.8523 -18.9372 -18.9372 -18.9180 -18.9180 -18.7739 -18.7739 -18.7504 -18.7504 -18.7225 -18.7225 -18.7061 -18.7061 -13.7542 -13.7542 -11.7354 -11.7354 -1.6154 -1.6154 -1.2069 -1.2069 -0.7650 -0.7650 -0.0415 -0.0415 2.7782 2.7782 3.0648 3.0648 8.6701 8.6701 9.7729 9.7729 10.0388 10.0388 12.0802 12.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2535 0.2412 ( 4098 PWs) bands (ev): -46.8554 -46.8554 -46.8533 -46.8533 -18.9328 -18.9328 -18.9237 -18.9237 -18.7725 -18.7725 -18.7510 -18.7510 -18.7226 -18.7226 -18.7066 -18.7066 -13.7462 -13.7462 -11.7438 -11.7438 -1.3964 -1.3964 -1.3100 -1.3100 -0.7902 -0.7902 -0.2269 -0.2269 2.8056 2.8056 3.1514 3.1514 8.7976 8.7976 9.7790 9.7790 10.2150 10.2150 11.6426 11.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2535-0.3055 ( 4103 PWs) bands (ev): -46.8548 -46.8548 -46.8539 -46.8539 -18.9317 -18.9317 -18.9243 -18.9243 -18.7719 -18.7719 -18.7507 -18.7507 -18.7237 -18.7237 -18.7071 -18.7071 -13.7445 -13.7445 -11.7474 -11.7474 -1.3362 -1.3362 -1.2159 -1.2159 -0.8176 -0.8176 -0.3761 -0.3761 2.7089 2.7089 3.2277 3.2277 8.8904 8.8904 9.9148 9.9148 10.4034 10.4034 11.5057 11.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2535-0.1688 ( 4108 PWs) bands (ev): -46.8560 -46.8560 -46.8527 -46.8527 -18.9354 -18.9354 -18.9190 -18.9190 -18.7731 -18.7731 -18.7505 -18.7505 -18.7226 -18.7226 -18.7079 -18.7079 -13.7514 -13.7514 -11.7413 -11.7413 -1.4191 -1.4191 -1.2488 -1.2488 -0.7966 -0.7966 -0.1891 -0.1891 2.6056 2.6056 3.1823 3.1823 9.3004 9.3004 9.4377 9.4377 10.0739 10.0739 11.9923 11.9923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1285-0.0643 ( 4105 PWs) bands (ev): -46.8574 -46.8574 -46.8522 -46.8522 -18.9396 -18.9396 -18.9146 -18.9146 -18.7716 -18.7716 -18.7494 -18.7494 -18.7155 -18.7155 -18.7036 -18.7036 -13.7950 -13.7950 -11.7468 -11.7468 -1.6847 -1.6847 -1.2338 -1.2338 -0.3685 -0.3685 -0.0868 -0.0868 2.4752 2.4752 3.4447 3.4447 8.8312 8.8312 9.6417 9.6417 10.1507 10.1507 12.0377 12.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1285 0.0723 ( 4091 PWs) bands (ev): -46.8575 -46.8575 -46.8522 -46.8522 -18.9400 -18.9400 -18.9161 -18.9161 -18.7715 -18.7715 -18.7499 -18.7499 -18.7150 -18.7150 -18.7020 -18.7020 -13.7939 -13.7939 -11.7442 -11.7442 -1.7769 -1.7769 -1.2423 -1.2423 -0.3495 -0.3495 -0.0294 -0.0294 2.6452 2.6452 3.3989 3.3989 8.5098 8.5098 9.7171 9.7171 10.1725 10.1725 12.0332 12.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1285 0.2090 ( 4105 PWs) bands (ev): -46.8566 -46.8566 -46.8531 -46.8531 -18.9362 -18.9362 -18.9226 -18.9226 -18.7684 -18.7684 -18.7531 -18.7531 -18.7141 -18.7141 -18.7020 -18.7020 -13.7839 -13.7839 -11.7546 -11.7546 -1.5993 -1.5993 -1.3727 -1.3727 -0.3693 -0.3693 -0.1604 -0.1604 2.7930 2.7930 3.4323 3.4323 8.6159 8.6159 9.7062 9.7062 10.0475 10.0475 11.5999 11.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1285-0.3377 ( 4115 PWs) bands (ev): -46.8556 -46.8556 -46.8541 -46.8541 -18.9342 -18.9342 -18.9241 -18.9241 -18.7666 -18.7666 -18.7539 -18.7539 -18.7165 -18.7165 -18.7018 -18.7018 -13.7788 -13.7788 -11.7635 -11.7635 -1.4571 -1.4571 -1.2693 -1.2693 -0.5318 -0.5318 -0.3037 -0.3037 2.7440 2.7440 3.4957 3.4957 8.7873 8.7873 9.9244 9.9244 10.2643 10.2643 11.0903 11.0903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1285-0.2010 ( 4105 PWs) bands (ev): -46.8565 -46.8565 -46.8532 -46.8532 -18.9366 -18.9366 -18.9187 -18.9187 -18.7686 -18.7686 -18.7519 -18.7519 -18.7160 -18.7160 -18.7036 -18.7036 -13.7857 -13.7857 -11.7587 -11.7587 -1.4338 -1.4338 -1.3076 -1.3076 -0.4825 -0.4825 -0.2532 -0.2532 2.5452 2.5452 3.4907 3.4907 9.2221 9.2221 9.6526 9.6526 9.9924 9.9924 11.7835 11.7836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046 0.1287 ( 4098 PWs) bands (ev): -46.8561 -46.8561 -46.8535 -46.8535 -18.9374 -18.9374 -18.9228 -18.9228 -18.7668 -18.7668 -18.7567 -18.7567 -18.7084 -18.7084 -18.7078 -18.7078 -13.7793 -13.7793 -11.7465 -11.7465 -1.6545 -1.6545 -1.3221 -1.3221 -0.3146 -0.3146 -0.0909 -0.0909 2.2529 2.2529 3.6047 3.6047 9.1446 9.1446 10.0257 10.0257 10.2115 10.2115 11.0471 11.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046 0.2653 ( 4101 PWs) bands (ev): -46.8560 -46.8560 -46.8537 -46.8537 -18.9386 -18.9386 -18.9237 -18.9237 -18.7668 -18.7668 -18.7568 -18.7568 -18.7110 -18.7110 -18.7037 -18.7037 -13.7772 -13.7772 -11.7459 -11.7459 -1.7372 -1.7372 -1.2852 -1.2852 -0.3205 -0.3205 -0.0905 -0.0905 2.4073 2.4073 3.5962 3.5962 8.7163 8.7163 10.1930 10.1930 10.4410 10.4410 11.1813 11.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0046 0.4020 ( 4091 PWs) bands (ev): -46.8556 -46.8556 -46.8540 -46.8540 -18.9372 -18.9372 -18.9286 -18.9286 -18.7658 -18.7658 -18.7582 -18.7582 -18.7082 -18.7082 -18.7033 -18.7033 -13.7738 -13.7738 -11.7450 -11.7450 -1.7240 -1.7240 -1.4613 -1.4613 -0.2338 -0.2338 -0.0587 -0.0587 2.6068 2.6068 3.5903 3.5903 8.4168 8.4168 10.1582 10.1582 10.2230 10.2230 11.2788 11.2788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1296 0.0965 ( 4099 PWs) bands (ev): -46.8559 -46.8559 -46.8534 -46.8534 -18.9366 -18.9366 -18.9222 -18.9222 -18.7698 -18.7698 -18.7540 -18.7540 -18.7160 -18.7160 -18.7059 -18.7059 -13.7658 -13.7658 -11.7427 -11.7427 -1.6192 -1.6192 -1.2963 -1.2963 -0.3709 -0.3709 -0.2069 -0.2069 2.3253 2.3253 3.4858 3.4858 9.0467 9.0467 10.1064 10.1064 10.4336 10.4336 10.9130 10.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1296 0.2332 ( 4105 PWs) bands (ev): -46.8559 -46.8559 -46.8534 -46.8534 -18.9374 -18.9374 -18.9225 -18.9225 -18.7697 -18.7697 -18.7541 -18.7541 -18.7158 -18.7158 -18.7054 -18.7054 -13.7648 -13.7648 -11.7418 -11.7418 -1.6521 -1.6521 -1.2784 -1.2784 -0.3853 -0.3853 -0.2024 -0.2024 2.3800 2.3800 3.4733 3.4733 8.9720 8.9720 10.0989 10.0989 10.6119 10.6119 10.9950 10.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1296 0.3698 ( 4099 PWs) bands (ev): -46.8556 -46.8556 -46.8537 -46.8537 -18.9371 -18.9371 -18.9260 -18.9260 -18.7695 -18.7695 -18.7548 -18.7548 -18.7147 -18.7147 -18.7036 -18.7036 -13.7614 -13.7614 -11.7409 -11.7409 -1.6916 -1.6916 -1.3708 -1.3708 -0.3622 -0.3622 -0.1479 -0.1479 2.5807 2.5807 3.4734 3.4734 8.5331 8.5331 10.1385 10.1385 10.5861 10.5861 11.1911 11.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1296-0.1768 ( 4096 PWs) bands (ev): -46.8554 -46.8554 -46.8539 -46.8539 -18.9353 -18.9353 -18.9286 -18.9286 -18.7695 -18.7695 -18.7553 -18.7553 -18.7137 -18.7137 -18.7034 -18.7034 -13.7604 -13.7604 -11.7412 -11.7412 -1.6425 -1.6425 -1.4903 -1.4903 -0.3495 -0.3495 -0.0930 -0.0930 2.6591 2.6591 3.4589 3.4589 8.4714 8.4714 9.9230 9.9230 10.5936 10.5936 11.0468 11.0468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1296-0.0402 ( 4100 PWs) bands (ev): -46.8556 -46.8556 -46.8537 -46.8537 -18.9373 -18.9373 -18.9239 -18.9239 -18.7699 -18.7699 -18.7543 -18.7543 -18.7162 -18.7162 -18.7036 -18.7036 -13.7631 -13.7631 -11.7422 -11.7422 -1.7033 -1.7033 -1.2977 -1.2977 -0.3623 -0.3623 -0.1830 -0.1830 2.5209 2.5209 3.4746 3.4746 8.5809 8.5809 10.1175 10.1175 10.6836 10.6836 11.1846 11.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2546 0.0643 ( 4110 PWs) bands (ev): -46.8552 -46.8552 -46.8531 -46.8531 -18.9349 -18.9349 -18.9215 -18.9215 -18.7739 -18.7739 -18.7512 -18.7512 -18.7252 -18.7252 -18.7086 -18.7086 -13.7326 -13.7326 -11.7336 -11.7336 -1.5248 -1.5248 -1.2486 -1.2486 -0.7500 -0.7500 -0.1809 -0.1809 2.4826 2.4826 3.2092 3.2092 8.8124 8.8124 9.9781 9.9781 10.3528 10.3528 11.4331 11.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2546 0.2010 ( 4102 PWs) bands (ev): -46.8554 -46.8554 -46.8529 -46.8529 -18.9352 -18.9352 -18.9215 -18.9215 -18.7734 -18.7734 -18.7515 -18.7515 -18.7244 -18.7244 -18.7093 -18.7093 -13.7325 -13.7325 -11.7326 -11.7326 -1.4871 -1.4871 -1.2779 -1.2779 -0.7551 -0.7551 -0.1849 -0.1849 2.4644 2.4644 3.1698 3.1698 9.1705 9.1705 9.7466 9.7466 10.4395 10.4395 11.3549 11.3549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2546 0.3377 ( 4096 PWs) bands (ev): -46.8553 -46.8553 -46.8530 -46.8530 -18.9352 -18.9352 -18.9235 -18.9235 -18.7733 -18.7733 -18.7522 -18.7522 -18.7240 -18.7240 -18.7078 -18.7078 -13.7299 -13.7299 -11.7314 -11.7314 -1.5598 -1.5598 -1.2787 -1.2787 -0.7542 -0.7542 -0.1548 -0.1548 2.5733 2.5733 3.1931 3.1931 8.6459 8.6459 10.1476 10.1476 10.4681 10.4681 11.7737 11.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2546-0.2090 ( 4104 PWs) bands (ev): -46.8550 -46.8550 -46.8533 -46.8533 -18.9338 -18.9338 -18.9260 -18.9260 -18.7741 -18.7741 -18.7522 -18.7522 -18.7235 -18.7235 -18.7068 -18.7068 -13.7285 -13.7285 -11.7318 -11.7318 -1.5001 -1.5001 -1.4301 -1.4301 -0.7514 -0.7514 -0.0756 -0.0756 2.7054 2.7054 3.1571 3.1571 8.6372 8.6372 9.6445 9.6445 10.5241 10.5241 11.4946 11.4946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2546-0.0723 ( 4105 PWs) bands (ev): -46.8550 -46.8550 -46.8533 -46.8533 -18.9347 -18.9347 -18.9237 -18.9237 -18.7743 -18.7743 -18.7517 -18.7517 -18.7246 -18.7246 -18.7070 -18.7070 -13.7302 -13.7302 -11.7331 -11.7331 -1.5689 -1.5689 -1.3019 -1.3019 -0.7499 -0.7499 -0.1179 -0.1179 2.6475 2.6475 3.1832 3.1832 8.5882 8.5882 9.7674 9.7674 10.4218 10.4218 11.7190 11.7190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.0322 ( 4107 PWs) bands (ev): -46.8546 -46.8546 -46.8527 -46.8527 -18.9336 -18.9336 -18.9222 -18.9222 -18.7750 -18.7750 -18.7546 -18.7546 -18.7268 -18.7268 -18.7137 -18.7137 -13.6986 -13.6986 -11.7247 -11.7247 -1.4081 -1.4081 -1.2321 -1.2321 -1.1183 -1.1183 -0.0897 -0.0897 2.5639 2.5639 3.0079 3.0079 8.5526 8.5526 9.7998 9.7998 9.9129 9.9129 12.0819 12.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.1688 ( 4110 PWs) bands (ev): -46.8548 -46.8548 -46.8525 -46.8525 -18.9338 -18.9338 -18.9220 -18.9220 -18.7744 -18.7744 -18.7543 -18.7543 -18.7271 -18.7271 -18.7145 -18.7145 -13.6987 -13.6987 -11.7236 -11.7236 -1.3365 -1.3365 -1.2772 -1.2772 -1.1235 -1.1235 -0.1089 -0.1089 2.6125 2.6125 2.8677 2.8677 9.1952 9.1952 9.2900 9.2900 9.9862 9.9862 12.1531 12.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796 0.3055 ( 4103 PWs) bands (ev): -46.8548 -46.8548 -46.8525 -46.8525 -18.9337 -18.9337 -18.9230 -18.9230 -18.7734 -18.7734 -18.7558 -18.7558 -18.7263 -18.7263 -18.7143 -18.7143 -13.6973 -13.6973 -11.7222 -11.7222 -1.3972 -1.3972 -1.2443 -1.2443 -1.1232 -1.1232 -0.0978 -0.0978 2.5525 2.5525 2.9543 2.9543 8.6287 8.6287 9.9381 9.9381 10.1867 10.1867 12.3128 12.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796-0.2412 ( 4090 PWs) bands (ev): -46.8546 -46.8546 -46.8526 -46.8526 -18.9331 -18.9331 -18.9242 -18.9242 -18.7747 -18.7747 -18.7545 -18.7545 -18.7274 -18.7274 -18.7127 -18.7127 -13.6962 -13.6962 -11.7225 -11.7225 -1.3870 -1.3870 -1.3095 -1.3095 -1.1235 -1.1235 -0.0538 -0.0538 2.6515 2.6515 2.9289 2.9289 8.6531 8.6531 9.6885 9.6885 10.0036 10.0036 12.4842 12.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3796-0.1045 ( 4105 PWs) bands (ev): -46.8545 -46.8545 -46.8528 -46.8528 -18.9331 -18.9331 -18.9235 -18.9235 -18.7755 -18.7755 -18.7541 -18.7541 -18.7274 -18.7274 -18.7125 -18.7125 -13.6971 -13.6971 -11.7241 -11.7241 -1.4032 -1.4032 -1.2916 -1.2916 -1.1218 -1.1218 -0.0483 -0.0483 2.6909 2.6909 2.9251 2.9251 8.7095 8.7095 9.3582 9.3582 10.0018 10.0018 12.4105 12.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4954 0.2573 ( 4114 PWs) bands (ev): -46.8543 -46.8543 -46.8526 -46.8526 -18.9332 -18.9332 -18.9229 -18.9229 -18.7742 -18.7742 -18.7584 -18.7584 -18.7239 -18.7239 -18.7178 -18.7178 -13.6843 -13.6843 -11.7211 -11.7211 -1.3329 -1.3329 -1.2889 -1.2889 -1.2263 -1.2263 -0.0424 -0.0424 2.5364 2.5364 2.9861 2.9861 8.4399 8.4399 9.5948 9.5948 9.8686 9.8686 12.2174 12.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4954 0.3940 ( 4103 PWs) bands (ev): -46.8544 -46.8544 -46.8525 -46.8525 -18.9331 -18.9331 -18.9231 -18.9231 -18.7743 -18.7743 -18.7573 -18.7573 -18.7258 -18.7258 -18.7168 -18.7168 -13.6838 -13.6838 -11.7202 -11.7202 -1.3023 -1.3023 -1.2860 -1.2860 -1.2600 -1.2600 -0.0485 -0.0485 2.6663 2.6663 2.8083 2.8083 8.9416 8.9416 9.1658 9.1658 9.8277 9.8277 12.7002 12.7002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4954 0.5307 ( 4105 PWs) bands (ev): -46.8546 -46.8546 -46.8523 -46.8523 -18.9332 -18.9332 -18.9236 -18.9236 -18.7724 -18.7724 -18.7592 -18.7592 -18.7247 -18.7247 -18.7179 -18.7179 -13.6831 -13.6831 -11.7185 -11.7185 -1.3154 -1.3154 -1.2807 -1.2807 -1.2497 -1.2497 -0.0542 -0.0542 2.5459 2.5459 2.8856 2.8856 8.5956 8.5956 9.7609 9.7609 9.9929 9.9929 12.7347 12.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.3055 ev ! total energy = -248.16170276 Ry Harris-Foulkes estimate = -248.16170276 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.13284906 Ry hartree contribution = 92.50484924 Ry xc contribution = -45.85142584 Ry ewald contribution = -132.68227711 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na2CN2.save init_run : 2.98s CPU 3.18s WALL ( 1 calls) electrons : 78.25s CPU 83.23s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.99s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 68.81s CPU 73.43s WALL ( 8 calls) sum_band : 9.30s CPU 9.47s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.06s CPU 0.07s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 2754 calls) cegterg : 67.05s CPU 68.36s WALL ( 1296 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.46s WALL ( 1296 calls) addusdens : 0.05s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 45.68s CPU 46.78s WALL ( 4809 calls) s_psi : 1.08s CPU 1.07s WALL ( 4809 calls) g_psi : 0.14s CPU 0.12s WALL ( 3351 calls) cdiaghg : 16.39s CPU 16.71s WALL ( 4647 calls) cegterg:over : 2.14s CPU 1.99s WALL ( 3351 calls) cegterg:upda : 1.59s CPU 1.60s WALL ( 3351 calls) cegterg:last : 0.61s CPU 0.69s WALL ( 1296 calls) cdiaghg:chol : 1.00s CPU 0.94s WALL ( 4647 calls) cdiaghg:inve : 0.42s CPU 0.43s WALL ( 4647 calls) cdiaghg:para : 0.98s CPU 0.99s WALL ( 9294 calls) Called by h_psi: h_psi:vloc : 42.16s CPU 43.31s WALL ( 4809 calls) h_psi:vnl : 3.39s CPU 3.33s WALL ( 4809 calls) add_vuspsi : 1.18s CPU 1.30s WALL ( 4809 calls) General routines calbec : 2.79s CPU 2.62s WALL ( 6105 calls) fft : 0.07s CPU 0.06s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 47.22s CPU 48.54s WALL ( 673616 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 19.85s CPU 20.37s WALL ( 673947 calls) PWSCF : 1m27.60s CPU 1m43.27s WALL This run was terminated on: 16:53:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=