Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44:32 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 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized 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 46 18 5 1270 328 57 Max 47 19 6 1275 344 61 Sum 1665 683 215 45759 12157 2151 bravais-lattice index = 14 lattice parameter (alat) = 7.5091 a.u. unit-cell volume = 319.0675 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 7.509071 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.454630 celldm(5)= 0.454630 celldm(6)= 0.454630 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.454630 0.890680 0.000000 ) a(3) = ( 0.454630 0.278373 0.846062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.510430 -0.369406 ) b(2) = ( 0.000000 1.122737 -0.369406 ) b(3) = ( 0.000000 0.000000 1.181947 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 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= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1688496), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3376992), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5065488), wk = 0.0058309 k( 5) = ( 0.0000000 0.1603910 -0.0527722), wk = 0.0058309 k( 6) = ( 0.0000000 0.1603910 0.1160774), wk = 0.0058309 k( 7) = ( 0.0000000 0.1603910 0.2849269), wk = 0.0058309 k( 8) = ( 0.0000000 0.1603910 0.4537765), wk = 0.0058309 k( 9) = ( 0.0000000 0.1603910 -0.5593210), wk = 0.0058309 k( 10) = ( 0.0000000 0.1603910 -0.3904714), wk = 0.0058309 k( 11) = ( 0.0000000 0.1603910 -0.2216218), wk = 0.0058309 k( 12) = ( 0.0000000 0.3207820 -0.1055445), wk = 0.0058309 k( 13) = ( 0.0000000 0.3207820 0.0633051), wk = 0.0058309 k( 14) = ( 0.0000000 0.3207820 0.2321547), wk = 0.0058309 k( 15) = ( 0.0000000 0.3207820 0.4010043), wk = 0.0058309 k( 16) = ( 0.0000000 0.3207820 -0.6120932), wk = 0.0058309 k( 17) = ( 0.0000000 0.3207820 -0.4432436), wk = 0.0058309 k( 18) = ( 0.0000000 0.3207820 -0.2743940), wk = 0.0058309 k( 19) = ( 0.0000000 0.4811730 -0.1583167), wk = 0.0058309 k( 20) = ( 0.0000000 0.4811730 0.0105329), wk = 0.0058309 k( 21) = ( 0.0000000 0.4811730 0.1793825), wk = 0.0058309 k( 22) = ( 0.0000000 0.4811730 0.3482321), wk = 0.0058309 k( 23) = ( 0.0000000 0.4811730 -0.6648654), wk = 0.0058309 k( 24) = ( 0.0000000 0.4811730 -0.4960159), wk = 0.0058309 k( 25) = ( 0.0000000 0.4811730 -0.3271663), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0729185 -0.0527722), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0729185 0.1160774), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0729185 0.2849269), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0729185 0.4537765), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0729185 -0.5593210), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0729185 -0.3904714), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0729185 -0.2216218), wk = 0.0058309 k( 33) = ( 0.1428571 0.0874725 -0.1055445), wk = 0.0058309 k( 34) = ( 0.1428571 0.0874725 0.0633051), wk = 0.0058309 k( 35) = ( 0.1428571 0.0874725 0.2321547), wk = 0.0058309 k( 36) = ( 0.1428571 0.0874725 0.4010043), wk = 0.0058309 k( 37) = ( 0.1428571 0.0874725 -0.6120932), wk = 0.0058309 k( 38) = ( 0.1428571 0.0874725 -0.4432436), wk = 0.0058309 k( 39) = ( 0.1428571 0.0874725 -0.2743940), wk = 0.0058309 k( 40) = ( 0.1428571 0.2478635 -0.1583167), wk = 0.0058309 k( 41) = ( 0.1428571 0.2478635 0.0105329), wk = 0.0058309 k( 42) = ( 0.1428571 0.2478635 0.1793825), wk = 0.0058309 k( 43) = ( 0.1428571 0.2478635 0.3482321), wk = 0.0058309 k( 44) = ( 0.1428571 0.2478635 -0.6648654), wk = 0.0058309 k( 45) = ( 0.1428571 0.2478635 -0.4960159), wk = 0.0058309 k( 46) = ( 0.1428571 0.2478635 -0.3271663), wk = 0.0058309 k( 47) = ( 0.1428571 0.4082545 -0.2110889), wk = 0.0058309 k( 48) = ( 0.1428571 0.4082545 -0.0422393), wk = 0.0058309 k( 49) = ( 0.1428571 0.4082545 0.1266103), wk = 0.0058309 k( 50) = ( 0.1428571 0.4082545 0.2954599), wk = 0.0058309 k( 51) = ( 0.1428571 0.4082545 -0.7176377), wk = 0.0058309 k( 52) = ( 0.1428571 0.4082545 -0.5487881), wk = 0.0058309 k( 53) = ( 0.1428571 0.4082545 -0.3799385), wk = 0.0058309 k( 54) = ( 0.1428571 -0.5540916 0.1055445), wk = 0.0058309 k( 55) = ( 0.1428571 -0.5540916 0.2743940), wk = 0.0058309 k( 56) = ( 0.1428571 -0.5540916 0.4432436), wk = 0.0058309 k( 57) = ( 0.1428571 -0.5540916 0.6120932), wk = 0.0058309 k( 58) = ( 0.1428571 -0.5540916 -0.4010043), wk = 0.0058309 k( 59) = ( 0.1428571 -0.5540916 -0.2321547), wk = 0.0058309 k( 60) = ( 0.1428571 -0.5540916 -0.0633051), wk = 0.0058309 k( 61) = ( 0.1428571 -0.3937005 0.0527722), wk = 0.0058309 k( 62) = ( 0.1428571 -0.3937005 0.2216218), wk = 0.0058309 k( 63) = ( 0.1428571 -0.3937005 0.3904714), wk = 0.0058309 k( 64) = ( 0.1428571 -0.3937005 0.5593210), wk = 0.0058309 k( 65) = ( 0.1428571 -0.3937005 -0.4537765), wk = 0.0058309 k( 66) = ( 0.1428571 -0.3937005 -0.2849269), wk = 0.0058309 k( 67) = ( 0.1428571 -0.3937005 -0.1160774), wk = 0.0058309 k( 68) = ( 0.1428571 -0.2333095 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.2333095 0.1688496), wk = 0.0058309 k( 70) = ( 0.1428571 -0.2333095 0.3376992), wk = 0.0058309 k( 71) = ( 0.1428571 -0.2333095 0.5065488), wk = 0.0058309 k( 72) = ( 0.1428571 -0.2333095 -0.5065488), wk = 0.0058309 k( 73) = ( 0.1428571 -0.2333095 -0.3376992), wk = 0.0058309 k( 74) = ( 0.1428571 -0.2333095 -0.1688496), wk = 0.0058309 k( 75) = ( 0.2857143 -0.1458371 -0.1055445), wk = 0.0058309 k( 76) = ( 0.2857143 -0.1458371 0.0633051), wk = 0.0058309 k( 77) = ( 0.2857143 -0.1458371 0.2321547), wk = 0.0058309 k( 78) = ( 0.2857143 -0.1458371 0.4010043), wk = 0.0058309 k( 79) = ( 0.2857143 -0.1458371 -0.6120932), wk = 0.0058309 k( 80) = ( 0.2857143 -0.1458371 -0.4432436), wk = 0.0058309 k( 81) = ( 0.2857143 -0.1458371 -0.2743940), wk = 0.0058309 k( 82) = ( 0.2857143 0.0145539 -0.1583167), wk = 0.0058309 k( 83) = ( 0.2857143 0.0145539 0.0105329), wk = 0.0058309 k( 84) = ( 0.2857143 0.0145539 0.1793825), wk = 0.0058309 k( 85) = ( 0.2857143 0.0145539 0.3482321), wk = 0.0058309 k( 86) = ( 0.2857143 0.0145539 -0.6648654), wk = 0.0058309 k( 87) = ( 0.2857143 0.0145539 -0.4960159), wk = 0.0058309 k( 88) = ( 0.2857143 0.0145539 -0.3271663), wk = 0.0058309 k( 89) = ( 0.2857143 0.1749450 -0.2110889), wk = 0.0058309 k( 90) = ( 0.2857143 0.1749450 -0.0422393), wk = 0.0058309 k( 91) = ( 0.2857143 0.1749450 0.1266103), wk = 0.0058309 k( 92) = ( 0.2857143 0.1749450 0.2954599), wk = 0.0058309 k( 93) = ( 0.2857143 0.1749450 -0.7176377), wk = 0.0058309 k( 94) = ( 0.2857143 0.1749450 -0.5487881), wk = 0.0058309 k( 95) = ( 0.2857143 0.1749450 -0.3799385), wk = 0.0058309 k( 96) = ( 0.2857143 0.3353360 -0.2638611), wk = 0.0058309 k( 97) = ( 0.2857143 0.3353360 -0.0950115), wk = 0.0058309 k( 98) = ( 0.2857143 0.3353360 0.0738380), wk = 0.0058309 k( 99) = ( 0.2857143 0.3353360 0.2426876), wk = 0.0058309 k( 100) = ( 0.2857143 0.3353360 -0.7704099), wk = 0.0058309 k( 101) = ( 0.2857143 0.3353360 -0.6015603), wk = 0.0058309 k( 102) = ( 0.2857143 0.3353360 -0.4327107), wk = 0.0058309 k( 103) = ( 0.2857143 -0.6270101 0.0527722), wk = 0.0058309 k( 104) = ( 0.2857143 -0.6270101 0.2216218), wk = 0.0058309 k( 105) = ( 0.2857143 -0.6270101 0.3904714), wk = 0.0058309 k( 106) = ( 0.2857143 -0.6270101 0.5593210), wk = 0.0058309 k( 107) = ( 0.2857143 -0.6270101 -0.4537765), wk = 0.0058309 k( 108) = ( 0.2857143 -0.6270101 -0.2849269), wk = 0.0058309 k( 109) = ( 0.2857143 -0.6270101 -0.1160774), wk = 0.0058309 k( 110) = ( 0.2857143 -0.4666191 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.4666191 0.1688496), wk = 0.0058309 k( 112) = ( 0.2857143 -0.4666191 0.3376992), wk = 0.0058309 k( 113) = ( 0.2857143 -0.4666191 0.5065488), wk = 0.0058309 k( 114) = ( 0.2857143 -0.4666191 -0.5065488), wk = 0.0058309 k( 115) = ( 0.2857143 -0.4666191 -0.3376992), wk = 0.0058309 k( 116) = ( 0.2857143 -0.4666191 -0.1688496), wk = 0.0058309 k( 117) = ( 0.2857143 -0.3062281 -0.0527722), wk = 0.0058309 k( 118) = ( 0.2857143 -0.3062281 0.1160774), wk = 0.0058309 k( 119) = ( 0.2857143 -0.3062281 0.2849269), wk = 0.0058309 k( 120) = ( 0.2857143 -0.3062281 0.4537765), wk = 0.0058309 k( 121) = ( 0.2857143 -0.3062281 -0.5593210), wk = 0.0058309 k( 122) = ( 0.2857143 -0.3062281 -0.3904714), wk = 0.0058309 k( 123) = ( 0.2857143 -0.3062281 -0.2216218), wk = 0.0058309 k( 124) = ( 0.4285714 -0.2187556 -0.1583167), wk = 0.0058309 k( 125) = ( 0.4285714 -0.2187556 0.0105329), wk = 0.0058309 k( 126) = ( 0.4285714 -0.2187556 0.1793825), wk = 0.0058309 k( 127) = ( 0.4285714 -0.2187556 0.3482321), wk = 0.0058309 k( 128) = ( 0.4285714 -0.2187556 -0.6648654), wk = 0.0058309 k( 129) = ( 0.4285714 -0.2187556 -0.4960159), wk = 0.0058309 k( 130) = ( 0.4285714 -0.2187556 -0.3271663), wk = 0.0058309 k( 131) = ( 0.4285714 -0.0583646 -0.2110889), wk = 0.0058309 k( 132) = ( 0.4285714 -0.0583646 -0.0422393), wk = 0.0058309 k( 133) = ( 0.4285714 -0.0583646 0.1266103), wk = 0.0058309 k( 134) = ( 0.4285714 -0.0583646 0.2954599), wk = 0.0058309 k( 135) = ( 0.4285714 -0.0583646 -0.7176377), wk = 0.0058309 k( 136) = ( 0.4285714 -0.0583646 -0.5487881), wk = 0.0058309 k( 137) = ( 0.4285714 -0.0583646 -0.3799385), wk = 0.0058309 k( 138) = ( 0.4285714 0.1020264 -0.2638611), wk = 0.0058309 k( 139) = ( 0.4285714 0.1020264 -0.0950115), wk = 0.0058309 k( 140) = ( 0.4285714 0.1020264 0.0738380), wk = 0.0058309 k( 141) = ( 0.4285714 0.1020264 0.2426876), wk = 0.0058309 k( 142) = ( 0.4285714 0.1020264 -0.7704099), wk = 0.0058309 k( 143) = ( 0.4285714 0.1020264 -0.6015603), wk = 0.0058309 k( 144) = ( 0.4285714 0.1020264 -0.4327107), wk = 0.0058309 k( 145) = ( 0.4285714 0.2624174 -0.3166334), wk = 0.0058309 k( 146) = ( 0.4285714 0.2624174 -0.1477838), wk = 0.0058309 k( 147) = ( 0.4285714 0.2624174 0.0210658), wk = 0.0058309 k( 148) = ( 0.4285714 0.2624174 0.1899154), wk = 0.0058309 k( 149) = ( 0.4285714 0.2624174 -0.8231821), wk = 0.0058309 k( 150) = ( 0.4285714 0.2624174 -0.6543325), wk = 0.0058309 k( 151) = ( 0.4285714 0.2624174 -0.4854830), wk = 0.0058309 k( 152) = ( 0.4285714 -0.6999286 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.6999286 0.1688496), wk = 0.0058309 k( 154) = ( 0.4285714 -0.6999286 0.3376992), wk = 0.0058309 k( 155) = ( 0.4285714 -0.6999286 0.5065488), wk = 0.0058309 k( 156) = ( 0.4285714 -0.6999286 -0.5065488), wk = 0.0058309 k( 157) = ( 0.4285714 -0.6999286 -0.3376992), wk = 0.0058309 k( 158) = ( 0.4285714 -0.6999286 -0.1688496), wk = 0.0058309 k( 159) = ( 0.4285714 -0.5395376 -0.0527722), wk = 0.0058309 k( 160) = ( 0.4285714 -0.5395376 0.1160774), wk = 0.0058309 k( 161) = ( 0.4285714 -0.5395376 0.2849269), wk = 0.0058309 k( 162) = ( 0.4285714 -0.5395376 0.4537765), wk = 0.0058309 k( 163) = ( 0.4285714 -0.5395376 -0.5593210), wk = 0.0058309 k( 164) = ( 0.4285714 -0.5395376 -0.3904714), wk = 0.0058309 k( 165) = ( 0.4285714 -0.5395376 -0.2216218), wk = 0.0058309 k( 166) = ( 0.4285714 -0.3791466 -0.1055445), wk = 0.0058309 k( 167) = ( 0.4285714 -0.3791466 0.0633051), wk = 0.0058309 k( 168) = ( 0.4285714 -0.3791466 0.2321547), wk = 0.0058309 k( 169) = ( 0.4285714 -0.3791466 0.4010043), wk = 0.0058309 k( 170) = ( 0.4285714 -0.3791466 -0.6120932), wk = 0.0058309 k( 171) = ( 0.4285714 -0.3791466 -0.4432436), wk = 0.0058309 k( 172) = ( 0.4285714 -0.3791466 -0.2743940), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 45759 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 12157 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 26) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1271) G-vector shells 0.01 Mb ( 1045) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 96, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 17.99989, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.75E-04, avg # of iterations = 2.7 total cpu time spent up to now is 12.8 secs total energy = -120.52876244 Ry Harris-Foulkes estimate = -120.61952261 Ry estimated scf accuracy < 0.11869490 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.9 total cpu time spent up to now is 18.2 secs total energy = -120.56100609 Ry Harris-Foulkes estimate = -120.62636900 Ry estimated scf accuracy < 0.13016925 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -120.58870505 Ry Harris-Foulkes estimate = -120.58900116 Ry estimated scf accuracy < 0.00079329 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -120.58970247 Ry Harris-Foulkes estimate = -120.58995721 Ry estimated scf accuracy < 0.00057717 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 32.6 secs total energy = -120.58968210 Ry Harris-Foulkes estimate = -120.58974310 Ry estimated scf accuracy < 0.00011667 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 3.1 total cpu time spent up to now is 37.9 secs total energy = -120.58973352 Ry Harris-Foulkes estimate = -120.58973453 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.8 total cpu time spent up to now is 43.9 secs total energy = -120.58973422 Ry Harris-Foulkes estimate = -120.58973464 Ry estimated scf accuracy < 0.00000069 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 2.6 total cpu time spent up to now is 48.4 secs total energy = -120.58973437 Ry Harris-Foulkes estimate = -120.58973438 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 4.8 total cpu time spent up to now is 55.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1519 PWs) bands (ev): -5.3289 -5.3289 0.2693 0.2693 0.2748 0.2748 2.0408 2.0408 2.0594 2.0594 2.0972 2.0972 6.0089 6.0089 6.0869 6.0869 6.1822 6.1822 6.4902 6.4902 15.9908 15.9908 16.4344 16.4344 16.5676 16.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1688 ( 1510 PWs) bands (ev): -5.1916 -5.1916 0.2445 0.2445 0.2680 0.2680 1.9519 1.9519 2.0588 2.0588 2.0713 2.0713 4.4427 4.4427 6.3161 6.3161 6.6031 6.6031 7.8836 7.8836 14.3551 14.3551 15.5013 15.5013 16.1922 16.1922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3377 ( 1512 PWs) bands (ev): -4.8460 -4.8460 0.1772 0.1772 0.2319 0.2319 1.6875 1.6875 2.0037 2.0037 2.0553 2.0553 3.2673 3.2673 6.8326 6.8326 6.9739 6.9739 9.4070 9.4070 12.5822 12.5822 13.8393 13.8393 14.6722 14.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5065 ( 1519 PWs) bands (ev): -4.5165 -4.5165 0.1102 0.1102 0.1576 0.1576 1.3275 1.3275 1.8995 1.8995 2.0609 2.0609 2.8898 2.8898 7.2572 7.2572 7.3172 7.3172 10.3352 10.3352 11.5490 11.5490 12.7777 12.7777 13.7038 13.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 0.0751 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1604-0.0528 ( 1510 PWs) bands (ev): -5.1916 -5.1916 0.2445 0.2445 0.2680 0.2680 1.9519 1.9519 2.0588 2.0588 2.0713 2.0713 4.4427 4.4427 6.3161 6.3161 6.6031 6.6031 7.8836 7.8836 14.3551 14.3551 15.5013 15.5013 16.1922 16.1922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604 0.1161 ( 1504 PWs) bands (ev): -5.1490 -5.1490 0.2361 0.2361 0.2762 0.2762 1.9131 1.9131 2.0514 2.0514 2.1033 2.1033 4.6667 4.6667 5.9241 5.9241 6.2471 6.2471 8.4271 8.4271 13.9148 13.9148 15.5222 15.5223 15.7947 15.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604 0.2849 ( 1512 PWs) bands (ev): -4.8930 -4.8930 0.2019 0.2019 0.2711 0.2711 1.7676 1.7676 2.0143 2.0143 2.1358 2.1358 3.7278 3.7278 6.2241 6.2241 6.3981 6.3981 9.2965 9.2965 12.5158 12.5158 14.4289 14.4289 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604 0.4538 ( 1518 PWs) bands (ev): -4.5807 -4.5807 0.1753 0.1753 0.2390 0.2390 1.5535 1.5535 1.9450 1.9450 2.1200 2.1200 3.0261 3.0261 6.5827 6.5827 6.7075 6.7075 9.6922 9.6922 11.7776 11.7776 13.8019 13.8019 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604-0.5593 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1427 0.1427 0.2319 0.2319 1.4247 1.4247 1.9320 1.9320 2.0958 2.0958 2.9104 2.9104 6.3041 6.3041 7.1290 7.1290 10.2457 10.2457 11.3857 11.3857 13.4629 13.4629 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604-0.3905 ( 1518 PWs) bands (ev): -4.6775 -4.6775 0.1455 0.1455 0.2591 0.2591 1.5727 1.5727 1.9876 1.9876 2.1127 2.1127 3.1884 3.1884 5.8917 5.8917 7.3031 7.3031 10.2751 10.2751 11.7753 11.7753 13.5967 13.5967 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1863 0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1604-0.2216 ( 1526 PWs) bands (ev): -4.9980 -4.9980 0.2024 0.2024 0.2686 0.2686 1.8026 1.8026 2.0231 2.0231 2.1061 2.1061 3.8401 3.8401 5.8880 5.8880 7.0211 7.0211 9.0968 9.0968 13.2376 13.2376 14.4390 14.4390 14.9536 14.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.1055 ( 1512 PWs) bands (ev): -4.8460 -4.8460 0.1772 0.1772 0.2319 0.2319 1.6875 1.6875 2.0037 2.0037 2.0553 2.0553 3.2673 3.2673 6.8326 6.8326 6.9739 6.9739 9.4070 9.4070 12.5822 12.5822 13.8393 13.8393 14.6722 14.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208 0.0633 ( 1512 PWs) bands (ev): -4.8930 -4.8930 0.2019 0.2019 0.2711 0.2711 1.7676 1.7676 2.0143 2.0143 2.1358 2.1358 3.7278 3.7278 6.2241 6.2241 6.3981 6.3981 9.2965 9.2965 12.5158 12.5158 14.4289 14.4289 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208 0.2322 ( 1528 PWs) bands (ev): -4.7911 -4.7911 0.2790 0.2790 0.2955 0.2955 1.8336 1.8336 2.0309 2.0309 2.2183 2.2183 4.1501 4.1501 5.4651 5.4651 5.8547 5.8547 8.3569 8.3569 13.2530 13.2530 14.6104 14.6104 15.6776 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208 0.4010 ( 1525 PWs) bands (ev): -4.6113 -4.6113 0.2640 0.2640 0.4257 0.4257 1.9116 1.9116 2.0047 2.0047 2.2812 2.2812 3.5072 3.5072 5.4443 5.4443 5.8701 5.8701 7.7317 7.7317 13.5543 13.5543 14.4415 14.4415 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.6121 ( 1515 PWs) bands (ev): -4.4831 -4.4831 0.2150 0.2150 0.4692 0.4692 1.7546 1.7546 2.0967 2.0967 2.2604 2.2604 3.1459 3.1459 4.8642 4.8642 6.3543 6.3543 8.5538 8.5538 13.0007 13.0007 14.4751 14.4751 15.2133 15.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.4432 ( 1514 PWs) bands (ev): -4.5112 -4.5112 0.1559 0.1559 0.3641 0.3641 1.5743 1.5743 2.0490 2.0490 2.1924 2.1924 3.2786 3.2786 4.8499 4.8499 7.0069 7.0069 9.7831 9.7831 12.2137 12.2137 13.8143 13.8143 14.5854 14.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3208-0.2744 ( 1518 PWs) bands (ev): -4.6775 -4.6775 0.1455 0.1455 0.2591 0.2591 1.5727 1.5727 1.9876 1.9876 2.1127 2.1127 3.1884 3.1884 5.8917 5.8917 7.3031 7.3031 10.2751 10.2751 11.7753 11.7753 13.5967 13.5967 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1863 0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4812-0.1583 ( 1519 PWs) bands (ev): -4.5165 -4.5165 0.1102 0.1102 0.1576 0.1576 1.3275 1.3275 1.8995 1.8995 2.0609 2.0609 2.8898 2.8898 7.2572 7.2572 7.3172 7.3172 10.3352 10.3352 11.5490 11.5490 12.7777 12.7777 13.7038 13.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 0.0751 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4812 0.0105 ( 1518 PWs) bands (ev): -4.5807 -4.5807 0.1753 0.1753 0.2390 0.2390 1.5535 1.5535 1.9450 1.9450 2.1200 2.1200 3.0261 3.0261 6.5827 6.5827 6.7075 6.7075 9.6922 9.6922 11.7776 11.7776 13.8019 13.8019 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4812 0.1794 ( 1525 PWs) bands (ev): -4.6113 -4.6113 0.2640 0.2640 0.4257 0.4257 1.9116 1.9116 2.0047 2.0047 2.2812 2.2812 3.5072 3.5072 5.4443 5.4443 5.8701 5.8701 7.7317 7.7317 13.5543 13.5543 14.4415 14.4415 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4812 0.3482 ( 1525 PWs) bands (ev): -4.5906 -4.5906 0.2890 0.2890 0.6394 0.6394 2.0233 2.0233 2.3466 2.3466 2.3865 2.3865 3.7500 3.7500 5.0114 5.0114 5.4392 5.4392 6.0852 6.0852 14.1163 14.1163 15.0782 15.0782 16.5373 16.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4812-0.6649 ( 1540 PWs) bands (ev): -4.5362 -4.5362 0.2712 0.2712 0.6660 0.6660 1.9559 1.9559 2.3054 2.3054 2.5923 2.5923 3.6893 3.6893 4.0537 4.0537 5.6292 5.6292 6.9129 6.9129 13.9200 13.9200 15.1246 15.1246 16.4010 16.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4812-0.4960 ( 1515 PWs) bands (ev): -4.4831 -4.4831 0.2150 0.2150 0.4692 0.4692 1.7546 1.7546 2.0967 2.0967 2.2604 2.2604 3.1459 3.1459 4.8642 4.8642 6.3543 6.3543 8.5538 8.5538 13.0007 13.0007 14.4751 14.4751 15.2133 15.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4812-0.3272 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1427 0.1427 0.2319 0.2319 1.4247 1.4247 1.9320 1.9320 2.0958 2.0958 2.9104 2.9104 6.3041 6.3041 7.1290 7.1290 10.2457 10.2457 11.3857 11.3857 13.4629 13.4629 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729-0.0528 ( 1510 PWs) bands (ev): -5.1916 -5.1916 0.2445 0.2445 0.2680 0.2680 1.9519 1.9519 2.0588 2.0588 2.0713 2.0713 4.4427 4.4427 6.3161 6.3161 6.6031 6.6031 7.8836 7.8836 14.3551 14.3551 15.5013 15.5013 16.1922 16.1922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729 0.1161 ( 1504 PWs) bands (ev): -5.1490 -5.1490 0.2361 0.2361 0.2762 0.2762 1.9131 1.9131 2.0514 2.0514 2.1033 2.1033 4.6667 4.6667 5.9241 5.9241 6.2471 6.2471 8.4271 8.4271 13.9148 13.9148 15.5222 15.5223 15.7947 15.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729 0.2849 ( 1512 PWs) bands (ev): -4.8930 -4.8930 0.2019 0.2019 0.2711 0.2711 1.7676 1.7676 2.0143 2.0143 2.1358 2.1358 3.7278 3.7278 6.2241 6.2241 6.3981 6.3981 9.2965 9.2965 12.5158 12.5158 14.4289 14.4289 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729 0.4538 ( 1518 PWs) bands (ev): -4.5807 -4.5807 0.1753 0.1753 0.2390 0.2390 1.5535 1.5535 1.9450 1.9450 2.1200 2.1200 3.0261 3.0261 6.5827 6.5827 6.7075 6.7075 9.6922 9.6922 11.7776 11.7776 13.8019 13.8019 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729-0.5593 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1427 0.1427 0.2319 0.2319 1.4247 1.4247 1.9320 1.9320 2.0958 2.0958 2.9104 2.9104 6.3041 6.3041 7.1290 7.1290 10.2457 10.2457 11.3857 11.3857 13.4629 13.4629 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729-0.3905 ( 1518 PWs) bands (ev): -4.6775 -4.6775 0.1455 0.1455 0.2591 0.2591 1.5727 1.5727 1.9876 1.9876 2.1127 2.1127 3.1884 3.1884 5.8917 5.8917 7.3031 7.3031 10.2751 10.2751 11.7753 11.7753 13.5967 13.5967 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1863 0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0729-0.2216 ( 1526 PWs) bands (ev): -4.9980 -4.9980 0.2024 0.2024 0.2686 0.2686 1.8026 1.8026 2.0231 2.0231 2.1061 2.1061 3.8401 3.8401 5.8880 5.8880 7.0211 7.0211 9.0968 9.0968 13.2376 13.2376 14.4390 14.4390 14.9536 14.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875-0.1055 ( 1504 PWs) bands (ev): -5.1490 -5.1490 0.2361 0.2361 0.2762 0.2762 1.9131 1.9131 2.0514 2.0514 2.1033 2.1033 4.6667 4.6667 5.9241 5.9241 6.2471 6.2471 8.4271 8.4271 13.9148 13.9148 15.5222 15.5222 15.7948 15.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875 0.0633 ( 1510 PWs) bands (ev): -5.1734 -5.1734 0.2437 0.2437 0.2675 0.2675 1.9686 1.9686 2.0279 2.0279 2.0723 2.0723 4.6456 4.6456 6.2596 6.2596 6.3622 6.3622 7.9752 7.9752 14.4569 14.4569 15.6274 15.6274 15.9192 15.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875 0.2322 ( 1504 PWs) bands (ev): -4.9660 -4.9660 0.1908 0.1908 0.2738 0.2738 1.7969 1.7969 2.0004 2.0004 2.1222 2.1222 3.9561 3.9561 5.9367 5.9367 6.9063 6.9063 9.0520 9.0520 13.0231 13.0231 14.3537 14.3537 14.8597 14.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875 0.4010 ( 1518 PWs) bands (ev): -4.6456 -4.6456 0.1240 0.1240 0.2716 0.2716 1.5489 1.5489 1.9668 1.9668 2.1492 2.1492 3.2197 3.2197 6.0203 6.0203 7.2784 7.2784 10.2134 10.2134 11.4748 11.4748 13.2841 13.2841 14.3885 14.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5843 0.5843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875-0.6121 ( 1516 PWs) bands (ev): -4.4598 -4.4598 0.1195 0.1195 0.2545 0.2545 1.4158 1.4158 1.9291 1.9291 2.1125 2.1125 2.9116 2.9116 6.3847 6.3847 7.0774 7.0774 10.1563 10.1563 11.4040 11.4040 13.2235 13.2235 14.3092 14.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875-0.4432 ( 1521 PWs) bands (ev): -4.5915 -4.5915 0.1735 0.1735 0.2485 0.2485 1.5699 1.5699 1.9435 1.9435 2.1168 2.1168 3.0231 3.0231 6.4930 6.4930 6.6750 6.6750 9.7324 9.7324 12.0839 12.0839 13.7696 13.7696 14.4067 14.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0875-0.2744 ( 1524 PWs) bands (ev): -4.9063 -4.9063 0.2091 0.2091 0.2686 0.2686 1.7738 1.7738 2.0179 2.0179 2.1287 2.1287 3.7265 3.7265 6.0342 6.0342 6.5119 6.5119 9.3520 9.3520 12.7957 12.7957 14.3261 14.3261 15.2228 15.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479-0.1583 ( 1512 PWs) bands (ev): -4.8930 -4.8930 0.2019 0.2019 0.2711 0.2711 1.7676 1.7676 2.0143 2.0143 2.1358 2.1358 3.7278 3.7278 6.2241 6.2241 6.3981 6.3981 9.2965 9.2965 12.5158 12.5158 14.4289 14.4289 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479 0.0105 ( 1504 PWs) bands (ev): -4.9660 -4.9660 0.1908 0.1908 0.2738 0.2738 1.7969 1.7969 2.0004 2.0004 2.1222 2.1222 3.9561 3.9561 5.9367 5.9367 6.9063 6.9063 9.0520 9.0520 13.0231 13.0231 14.3537 14.3537 14.8597 14.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479 0.1794 ( 1508 PWs) bands (ev): -4.8611 -4.8611 0.1932 0.1932 0.2729 0.2729 1.7641 1.7641 2.0074 2.0074 2.1385 2.1385 3.9071 3.9071 5.9979 5.9979 6.4636 6.4636 9.2391 9.2391 12.4070 12.4070 14.4477 14.4477 15.0683 15.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479 0.3482 ( 1518 PWs) bands (ev): -4.6451 -4.6451 0.1854 0.1854 0.3149 0.3149 1.6809 1.6809 1.9855 1.9855 2.2210 2.2210 3.5926 3.5926 5.4573 5.4573 6.6601 6.6601 9.0904 9.0904 12.3050 12.3050 14.1122 14.1122 14.6089 14.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479-0.6649 ( 1518 PWs) bands (ev): -4.4764 -4.4764 0.1711 0.1711 0.3975 0.3975 1.6335 1.6335 1.9991 1.9991 2.2604 2.2604 3.1443 3.1443 5.4073 5.4073 6.3005 6.3005 9.3762 9.3762 12.1310 12.1310 14.1445 14.1445 14.6147 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479-0.4960 ( 1517 PWs) bands (ev): -4.4978 -4.4978 0.1804 0.1804 0.3945 0.3945 1.6575 1.6575 2.0008 2.0008 2.2380 2.2380 3.1292 3.1292 5.3119 5.3119 6.3280 6.3280 9.4584 9.4584 12.3673 12.3673 14.1826 14.1826 14.7215 14.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2479-0.3272 ( 1519 PWs) bands (ev): -4.6891 -4.6891 0.2056 0.2056 0.3075 0.3075 1.7043 1.7043 1.9956 1.9956 2.1933 2.1933 3.4846 3.4846 5.4154 5.4154 6.6572 6.6572 9.2894 9.2894 12.6763 12.6763 14.1114 14.1114 14.8744 14.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083-0.2111 ( 1518 PWs) bands (ev): -4.5807 -4.5807 0.1753 0.1753 0.2390 0.2390 1.5535 1.5535 1.9450 1.9450 2.1200 2.1200 3.0261 3.0261 6.5827 6.5827 6.7075 6.7075 9.6922 9.6922 11.7776 11.7776 13.8019 13.8019 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083-0.0422 ( 1518 PWs) bands (ev): -4.6456 -4.6456 0.1240 0.1240 0.2716 0.2716 1.5489 1.5489 1.9668 1.9668 2.1492 2.1492 3.2197 3.2197 6.0203 6.0203 7.2784 7.2784 10.2134 10.2134 11.4748 11.4748 13.2841 13.2841 14.3885 14.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5843 0.5843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083 0.1266 ( 1518 PWs) bands (ev): -4.6451 -4.6451 0.1854 0.1854 0.3149 0.3149 1.6809 1.6809 1.9855 1.9855 2.2210 2.2210 3.5926 3.5926 5.4573 5.4573 6.6601 6.6601 9.0904 9.0904 12.3050 12.3050 14.1122 14.1122 14.6089 14.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083 0.2955 ( 1509 PWs) bands (ev): -4.5821 -4.5821 0.2571 0.2571 0.4245 0.4245 1.8945 1.8945 2.0009 2.0009 2.2921 2.2921 3.6851 3.6851 5.4801 5.4801 5.7141 5.7141 7.6056 7.6056 13.3776 13.3776 14.4689 14.4689 15.4279 15.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083-0.7176 ( 1526 PWs) bands (ev): -4.5056 -4.5056 0.2431 0.2431 0.5746 0.5746 1.8824 1.8824 2.1267 2.1267 2.4664 2.4664 3.6414 3.6414 4.8015 4.8015 5.0999 5.0999 7.9309 7.9309 13.7281 13.7281 14.2423 14.2423 15.5472 15.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083-0.5488 ( 1523 PWs) bands (ev): -4.4700 -4.4700 0.2099 0.2099 0.5561 0.5561 1.7769 1.7769 2.1055 2.1055 2.4754 2.4754 3.5498 3.5498 4.3291 4.3291 5.4317 5.4317 9.0308 9.0308 13.1785 13.1785 14.3217 14.3217 14.9539 14.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4083-0.3799 ( 1517 PWs) bands (ev): -4.5019 -4.5019 0.1915 0.1915 0.3812 0.3812 1.6547 1.6547 2.0088 2.0088 2.2190 2.2190 3.1178 3.1178 5.3849 5.3849 6.2727 6.2727 9.4933 9.4933 12.4723 12.4723 14.0974 14.0974 14.6984 14.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541 0.1055 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1427 0.1427 0.2319 0.2319 1.4247 1.4247 1.9320 1.9320 2.0958 2.0958 2.9104 2.9104 6.3041 6.3041 7.1290 7.1290 10.2457 10.2457 11.3857 11.3857 13.4629 13.4629 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541 0.2744 ( 1516 PWs) bands (ev): -4.4598 -4.4598 0.1195 0.1195 0.2545 0.2545 1.4158 1.4158 1.9291 1.9291 2.1125 2.1125 2.9116 2.9116 6.3847 6.3847 7.0774 7.0774 10.1563 10.1563 11.4040 11.4040 13.2235 13.2235 14.3092 14.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541 0.4432 ( 1518 PWs) bands (ev): -4.4764 -4.4764 0.1711 0.1711 0.3975 0.3975 1.6335 1.6335 1.9991 1.9991 2.2604 2.2604 3.1443 3.1443 5.4073 5.4073 6.3005 6.3005 9.3762 9.3762 12.1310 12.1310 14.1445 14.1445 14.6147 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541 0.6121 ( 1526 PWs) bands (ev): -4.5056 -4.5056 0.2431 0.2431 0.5746 0.5746 1.8824 1.8824 2.1267 2.1267 2.4664 2.4664 3.6414 3.6414 4.8015 4.8015 5.0999 5.0999 7.9309 7.9309 13.7281 13.7281 14.2423 14.2423 15.5472 15.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541-0.4010 ( 1517 PWs) bands (ev): -4.5264 -4.5264 0.2681 0.2681 0.6681 0.6681 1.9443 1.9443 2.2961 2.2961 2.6058 2.6058 3.6993 3.6993 4.2926 4.2926 5.3001 5.3001 6.9488 6.9488 13.9254 13.9254 15.2074 15.2074 16.1620 16.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541-0.2322 ( 1528 PWs) bands (ev): -4.5255 -4.5255 0.2479 0.2479 0.5759 0.5759 1.8894 1.8894 2.1439 2.1439 2.4500 2.4500 3.5408 3.5408 4.8798 4.8798 5.0459 5.0459 8.0312 8.0312 13.9646 13.9646 14.5218 14.5218 15.3322 15.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5541-0.0633 ( 1517 PWs) bands (ev): -4.5019 -4.5019 0.1915 0.1915 0.3812 0.3812 1.6547 1.6547 2.0088 2.0088 2.2190 2.2190 3.1178 3.1178 5.3849 5.3849 6.2727 6.2727 9.4933 9.4933 12.4723 12.4723 14.0974 14.0974 14.6984 14.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937 0.0528 ( 1518 PWs) bands (ev): -4.6775 -4.6775 0.1455 0.1455 0.2591 0.2591 1.5727 1.5727 1.9876 1.9876 2.1127 2.1127 3.1884 3.1884 5.8917 5.8917 7.3031 7.3031 10.2751 10.2751 11.7753 11.7753 13.5967 13.5967 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1863 0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937 0.2216 ( 1521 PWs) bands (ev): -4.5915 -4.5915 0.1735 0.1735 0.2485 0.2485 1.5699 1.5699 1.9435 1.9435 2.1168 2.1168 3.0231 3.0231 6.4930 6.4930 6.6750 6.6750 9.7324 9.7324 12.0839 12.0839 13.7696 13.7696 14.4067 14.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937 0.3905 ( 1517 PWs) bands (ev): -4.4978 -4.4978 0.1804 0.1804 0.3945 0.3945 1.6575 1.6575 2.0008 2.0008 2.2380 2.2380 3.1292 3.1292 5.3119 5.3119 6.3280 6.3280 9.4584 9.4584 12.3673 12.3673 14.1826 14.1826 14.7215 14.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937 0.5593 ( 1523 PWs) bands (ev): -4.4700 -4.4700 0.2099 0.2099 0.5561 0.5561 1.7769 1.7769 2.1055 2.1055 2.4754 2.4754 3.5498 3.5498 4.3291 4.3291 5.4317 5.4317 9.0308 9.0308 13.1785 13.1785 14.3217 14.3217 14.9539 14.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937-0.4538 ( 1528 PWs) bands (ev): -4.5255 -4.5255 0.2479 0.2479 0.5759 0.5759 1.8894 1.8894 2.1439 2.1439 2.4500 2.4500 3.5408 3.5408 4.8798 4.8798 5.0459 5.0459 8.0312 8.0312 13.9646 13.9646 14.5218 14.5218 15.3322 15.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937-0.2849 ( 1529 PWs) bands (ev): -4.6212 -4.6212 0.2625 0.2625 0.4328 0.4328 1.9238 1.9238 2.0014 2.0014 2.2737 2.2737 3.5393 3.5393 5.4818 5.4818 5.6627 5.6627 7.8526 7.8526 13.8573 13.8573 14.4056 14.4056 15.7212 15.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3937-0.1161 ( 1519 PWs) bands (ev): -4.6891 -4.6891 0.2056 0.2056 0.3075 0.3075 1.7043 1.7043 1.9956 1.9956 2.1933 2.1933 3.4846 3.4846 5.4154 5.4154 6.6572 6.6572 9.2894 9.2894 12.6763 12.6763 14.1114 14.1114 14.8744 14.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333 0.0000 ( 1526 PWs) bands (ev): -4.9980 -4.9980 0.2024 0.2024 0.2686 0.2686 1.8026 1.8026 2.0231 2.0231 2.1061 2.1061 3.8401 3.8401 5.8880 5.8880 7.0211 7.0211 9.0968 9.0968 13.2376 13.2376 14.4390 14.4390 14.9536 14.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333 0.1688 ( 1524 PWs) bands (ev): -4.9063 -4.9063 0.2091 0.2091 0.2686 0.2686 1.7738 1.7738 2.0179 2.0179 2.1287 2.1287 3.7265 3.7265 6.0342 6.0342 6.5119 6.5119 9.3520 9.3520 12.7957 12.7957 14.3261 14.3261 15.2228 15.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333 0.3377 ( 1519 PWs) bands (ev): -4.6891 -4.6891 0.2056 0.2056 0.3075 0.3075 1.7043 1.7043 1.9956 1.9956 2.1933 2.1933 3.4846 3.4846 5.4154 5.4154 6.6572 6.6572 9.2894 9.2894 12.6763 12.6763 14.1114 14.1114 14.8744 14.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333 0.5065 ( 1517 PWs) bands (ev): -4.5019 -4.5019 0.1915 0.1915 0.3812 0.3812 1.6547 1.6547 2.0088 2.0088 2.2190 2.2190 3.1178 3.1178 5.3849 5.3849 6.2727 6.2727 9.4933 9.4933 12.4723 12.4723 14.0974 14.0974 14.6984 14.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333-0.5065 ( 1517 PWs) bands (ev): -4.5019 -4.5019 0.1915 0.1915 0.3812 0.3812 1.6547 1.6547 2.0088 2.0088 2.2190 2.2190 3.1178 3.1178 5.3849 5.3849 6.2727 6.2727 9.4933 9.4933 12.4723 12.4723 14.0974 14.0974 14.6984 14.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333-0.3377 ( 1519 PWs) bands (ev): -4.6891 -4.6891 0.2056 0.2056 0.3075 0.3075 1.7043 1.7043 1.9956 1.9956 2.1933 2.1933 3.4846 3.4846 5.4154 5.4154 6.6572 6.6572 9.2894 9.2894 12.6763 12.6763 14.1114 14.1114 14.8744 14.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2333-0.1688 ( 1524 PWs) bands (ev): -4.9063 -4.9063 0.2091 0.2091 0.2686 0.2686 1.7738 1.7738 2.0179 2.0179 2.1287 2.1287 3.7265 3.7265 6.0342 6.0342 6.5119 6.5119 9.3520 9.3520 12.7957 12.7957 14.3261 14.3261 15.2228 15.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458-0.1055 ( 1512 PWs) bands (ev): -4.8460 -4.8460 0.1772 0.1772 0.2319 0.2319 1.6875 1.6875 2.0037 2.0037 2.0553 2.0553 3.2673 3.2673 6.8326 6.8326 6.9739 6.9739 9.4070 9.4070 12.5822 12.5822 13.8393 13.8393 14.6722 14.6722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458 0.0633 ( 1512 PWs) bands (ev): -4.8930 -4.8930 0.2019 0.2019 0.2711 0.2711 1.7676 1.7676 2.0143 2.0143 2.1358 2.1358 3.7278 3.7278 6.2241 6.2241 6.3981 6.3981 9.2965 9.2965 12.5158 12.5158 14.4289 14.4289 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458 0.2322 ( 1528 PWs) bands (ev): -4.7911 -4.7911 0.2790 0.2790 0.2955 0.2955 1.8336 1.8336 2.0309 2.0309 2.2183 2.2183 4.1501 4.1501 5.4651 5.4651 5.8547 5.8547 8.3569 8.3569 13.2530 13.2530 14.6104 14.6104 15.6776 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458 0.4010 ( 1525 PWs) bands (ev): -4.6113 -4.6113 0.2640 0.2640 0.4257 0.4257 1.9116 1.9116 2.0047 2.0047 2.2812 2.2812 3.5072 3.5072 5.4443 5.4443 5.8701 5.8701 7.7317 7.7317 13.5543 13.5543 14.4415 14.4415 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458-0.6121 ( 1515 PWs) bands (ev): -4.4831 -4.4831 0.2150 0.2150 0.4692 0.4692 1.7546 1.7546 2.0967 2.0967 2.2604 2.2604 3.1459 3.1459 4.8642 4.8642 6.3543 6.3543 8.5538 8.5538 13.0007 13.0007 14.4751 14.4751 15.2133 15.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458-0.4432 ( 1514 PWs) bands (ev): -4.5112 -4.5112 0.1559 0.1559 0.3641 0.3641 1.5743 1.5743 2.0490 2.0490 2.1924 2.1924 3.2786 3.2786 4.8499 4.8499 7.0069 7.0069 9.7831 9.7831 12.2137 12.2137 13.8143 13.8143 14.5854 14.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1458-0.2744 ( 1518 PWs) bands (ev): -4.6775 -4.6775 0.1455 0.1455 0.2591 0.2591 1.5727 1.5727 1.9876 1.9876 2.1127 2.1127 3.1884 3.1884 5.8917 5.8917 7.3031 7.3031 10.2751 10.2751 11.7753 11.7753 13.5967 13.5967 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1863 0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146-0.1583 ( 1512 PWs) bands (ev): -4.8930 -4.8930 0.2019 0.2019 0.2711 0.2711 1.7676 1.7676 2.0143 2.0143 2.1358 2.1358 3.7278 3.7278 6.2241 6.2241 6.3981 6.3981 9.2965 9.2965 12.5158 12.5158 14.4289 14.4289 15.4326 15.4326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146 0.0105 ( 1504 PWs) bands (ev): -4.9660 -4.9660 0.1908 0.1908 0.2738 0.2738 1.7969 1.7969 2.0004 2.0004 2.1222 2.1222 3.9561 3.9561 5.9367 5.9367 6.9063 6.9063 9.0520 9.0520 13.0231 13.0231 14.3537 14.3537 14.8597 14.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146 0.1794 ( 1508 PWs) bands (ev): -4.8611 -4.8611 0.1932 0.1932 0.2729 0.2729 1.7641 1.7641 2.0074 2.0074 2.1385 2.1385 3.9071 3.9071 5.9979 5.9979 6.4636 6.4636 9.2391 9.2391 12.4070 12.4070 14.4477 14.4477 15.0683 15.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146 0.3482 ( 1518 PWs) bands (ev): -4.6451 -4.6451 0.1854 0.1854 0.3149 0.3149 1.6809 1.6809 1.9855 1.9855 2.2210 2.2210 3.5926 3.5926 5.4573 5.4573 6.6601 6.6601 9.0904 9.0904 12.3050 12.3050 14.1122 14.1122 14.6089 14.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146-0.6649 ( 1518 PWs) bands (ev): -4.4764 -4.4764 0.1711 0.1711 0.3975 0.3975 1.6335 1.6335 1.9991 1.9991 2.2604 2.2604 3.1443 3.1443 5.4073 5.4073 6.3005 6.3005 9.3762 9.3762 12.1310 12.1310 14.1445 14.1445 14.6147 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146-0.4960 ( 1517 PWs) bands (ev): -4.4978 -4.4978 0.1804 0.1804 0.3945 0.3945 1.6575 1.6575 2.0008 2.0008 2.2380 2.2380 3.1292 3.1292 5.3119 5.3119 6.3280 6.3280 9.4584 9.4584 12.3673 12.3673 14.1826 14.1826 14.7215 14.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0146-0.3272 ( 1519 PWs) bands (ev): -4.6891 -4.6891 0.2056 0.2056 0.3075 0.3075 1.7043 1.7043 1.9956 1.9956 2.1933 2.1933 3.4846 3.4846 5.4154 5.4154 6.6572 6.6572 9.2894 9.2894 12.6763 12.6763 14.1114 14.1114 14.8744 14.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749-0.2111 ( 1528 PWs) bands (ev): -4.7911 -4.7911 0.2790 0.2790 0.2955 0.2955 1.8336 1.8336 2.0309 2.0309 2.2183 2.2183 4.1501 4.1501 5.4651 5.4651 5.8547 5.8547 8.3569 8.3569 13.2530 13.2530 14.6104 14.6104 15.6776 15.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749-0.0422 ( 1508 PWs) bands (ev): -4.8611 -4.8611 0.1932 0.1932 0.2729 0.2729 1.7641 1.7641 2.0074 2.0074 2.1385 2.1385 3.9071 3.9071 5.9979 5.9979 6.4636 6.4636 9.2391 9.2391 12.4070 12.4070 14.4477 14.4477 15.0683 15.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749 0.1266 ( 1524 PWs) bands (ev): -4.7811 -4.7811 0.1619 0.1619 0.2304 0.2304 1.6810 1.6810 2.0300 2.0300 2.0317 2.0317 3.5031 3.5031 6.7824 6.7824 6.7829 6.7829 9.3417 9.3417 12.4852 12.4852 13.5596 13.5596 14.1790 14.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749 0.2955 ( 1528 PWs) bands (ev): -4.5993 -4.5993 0.1183 0.1183 0.2612 0.2612 1.5563 1.5563 1.9824 1.9824 2.1363 2.1363 3.4118 3.4118 5.8476 5.8476 7.2444 7.2444 10.1056 10.1056 11.3664 11.3664 13.1042 13.1042 14.2199 14.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749-0.7176 ( 1516 PWs) bands (ev): -4.4544 -4.4544 0.1285 0.1285 0.3770 0.3770 1.5440 1.5440 2.0370 2.0370 2.2394 2.2394 3.4094 3.4094 4.9052 4.9052 6.9113 6.9113 9.5335 9.5335 11.9357 11.9357 13.5660 13.5660 14.4172 14.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749-0.5488 ( 1521 PWs) bands (ev): -4.4685 -4.4685 0.2008 0.2008 0.4851 0.4851 1.7347 1.7347 2.0989 2.0989 2.2999 2.2999 3.1652 3.1652 4.9763 4.9763 6.1564 6.1564 8.4850 8.4850 13.1005 13.1005 14.4850 14.4850 14.9674 14.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1749-0.3799 ( 1529 PWs) bands (ev): -4.6212 -4.6212 0.2625 0.2625 0.4328 0.4328 1.9238 1.9238 2.0014 2.0014 2.2737 2.2737 3.5393 3.5393 5.4818 5.4818 5.6627 5.6627 7.8526 7.8526 13.8573 13.8573 14.4056 14.4056 15.7212 15.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353-0.2639 ( 1525 PWs) bands (ev): -4.6113 -4.6113 0.2640 0.2640 0.4257 0.4257 1.9116 1.9116 2.0047 2.0047 2.2812 2.2812 3.5072 3.5072 5.4443 5.4443 5.8701 5.8701 7.7317 7.7317 13.5543 13.5543 14.4415 14.4415 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353-0.0950 ( 1518 PWs) bands (ev): -4.6451 -4.6451 0.1854 0.1854 0.3149 0.3149 1.6809 1.6809 1.9855 1.9855 2.2210 2.2210 3.5926 3.5926 5.4573 5.4573 6.6601 6.6601 9.0904 9.0904 12.3050 12.3050 14.1122 14.1122 14.6089 14.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353 0.0738 ( 1528 PWs) bands (ev): -4.5993 -4.5993 0.1183 0.1183 0.2612 0.2612 1.5563 1.5563 1.9824 1.9824 2.1363 2.1363 3.4118 3.4118 5.8476 5.8476 7.2444 7.2444 10.1056 10.1056 11.3664 11.3664 13.1042 13.1042 14.2199 14.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353 0.2427 ( 1527 PWs) bands (ev): -4.5028 -4.5028 0.1539 0.1539 0.2330 0.2330 1.5531 1.5531 1.9599 1.9599 2.1242 2.1242 3.2683 3.2683 6.4254 6.4254 6.6635 6.6635 9.4485 9.4485 11.5255 11.5255 13.5126 13.5126 14.1849 14.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353-0.7704 ( 1522 PWs) bands (ev): -4.4328 -4.4328 0.1644 0.1644 0.3854 0.3854 1.6339 1.6339 2.0097 2.0097 2.2457 2.2457 3.3681 3.3681 5.3152 5.3152 6.1810 6.1810 9.2553 9.2553 11.8935 11.8935 13.9593 13.9593 14.6399 14.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353-0.6016 ( 1524 PWs) bands (ev): -4.4459 -4.4459 0.1998 0.1998 0.5605 0.5605 1.7629 1.7629 2.1056 2.1056 2.4890 2.4890 3.7073 3.7073 4.3539 4.3539 5.2599 5.2599 8.9367 8.9367 12.8800 12.8800 14.5018 14.5018 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3353-0.4327 ( 1528 PWs) bands (ev): -4.5255 -4.5255 0.2479 0.2479 0.5759 0.5759 1.8894 1.8894 2.1439 2.1439 2.4500 2.4500 3.5408 3.5408 4.8798 4.8798 5.0459 5.0459 8.0312 8.0312 13.9646 13.9646 14.5218 14.5218 15.3322 15.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270 0.0528 ( 1515 PWs) bands (ev): -4.4831 -4.4831 0.2150 0.2150 0.4692 0.4692 1.7546 1.7546 2.0967 2.0967 2.2604 2.2604 3.1459 3.1459 4.8642 4.8642 6.3543 6.3543 8.5538 8.5538 13.0007 13.0007 14.4751 14.4751 15.2133 15.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270 0.2216 ( 1518 PWs) bands (ev): -4.4764 -4.4764 0.1711 0.1711 0.3975 0.3975 1.6335 1.6335 1.9991 1.9991 2.2604 2.2604 3.1443 3.1443 5.4073 5.4073 6.3005 6.3005 9.3762 9.3762 12.1310 12.1310 14.1445 14.1445 14.6147 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270 0.3905 ( 1516 PWs) bands (ev): -4.4544 -4.4544 0.1285 0.1285 0.3770 0.3770 1.5440 1.5440 2.0370 2.0370 2.2394 2.2394 3.4094 3.4094 4.9052 4.9052 6.9113 6.9113 9.5335 9.5335 11.9357 11.9357 13.5660 13.5660 14.4172 14.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270 0.5593 ( 1522 PWs) bands (ev): -4.4328 -4.4328 0.1644 0.1644 0.3854 0.3854 1.6339 1.6339 2.0097 2.0097 2.2457 2.2457 3.3681 3.3681 5.3152 5.3152 6.1810 6.1810 9.2553 9.2553 11.8935 11.8935 13.9593 13.9593 14.6399 14.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270-0.4538 ( 1520 PWs) bands (ev): -4.4288 -4.4288 0.1974 0.1974 0.4695 0.4695 1.7314 1.7314 2.0940 2.0940 2.2791 2.2791 3.4133 3.4133 4.8539 4.8539 6.1283 6.1283 8.3502 8.3502 12.7079 12.7079 14.3446 14.3446 15.0028 15.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270-0.2849 ( 1524 PWs) bands (ev): -4.4459 -4.4459 0.1998 0.1998 0.5605 0.5605 1.7629 1.7629 2.1056 2.1056 2.4890 2.4890 3.7073 3.7073 4.3539 4.3539 5.2599 5.2599 8.9367 8.9367 12.8800 12.8800 14.5018 14.5018 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6270-0.1161 ( 1523 PWs) bands (ev): -4.4700 -4.4700 0.2099 0.2099 0.5561 0.5561 1.7769 1.7769 2.1055 2.1055 2.4754 2.4754 3.5498 3.5498 4.3291 4.3291 5.4317 5.4317 9.0308 9.0308 13.1785 13.1785 14.3217 14.3217 14.9539 14.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666 0.0000 ( 1514 PWs) bands (ev): -4.5112 -4.5112 0.1559 0.1559 0.3641 0.3641 1.5743 1.5743 2.0490 2.0490 2.1924 2.1924 3.2786 3.2786 4.8499 4.8499 7.0069 7.0069 9.7831 9.7831 12.2137 12.2137 13.8143 13.8143 14.5854 14.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666 0.1688 ( 1517 PWs) bands (ev): -4.4978 -4.4978 0.1804 0.1804 0.3945 0.3945 1.6575 1.6575 2.0008 2.0008 2.2380 2.2380 3.1292 3.1292 5.3119 5.3119 6.3280 6.3280 9.4584 9.4584 12.3673 12.3673 14.1826 14.1826 14.7215 14.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666 0.3377 ( 1521 PWs) bands (ev): -4.4685 -4.4685 0.2008 0.2008 0.4851 0.4851 1.7347 1.7347 2.0989 2.0989 2.2999 2.2999 3.1652 3.1652 4.9763 4.9763 6.1564 6.1564 8.4850 8.4850 13.1005 13.1005 14.4850 14.4850 14.9674 14.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666 0.5065 ( 1524 PWs) bands (ev): -4.4459 -4.4459 0.1998 0.1998 0.5605 0.5605 1.7629 1.7629 2.1056 2.1056 2.4890 2.4890 3.7073 3.7073 4.3539 4.3539 5.2599 5.2599 8.9367 8.9367 12.8800 12.8800 14.5018 14.5018 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666-0.5065 ( 1524 PWs) bands (ev): -4.4459 -4.4459 0.1998 0.1998 0.5605 0.5605 1.7629 1.7629 2.1056 2.1056 2.4890 2.4890 3.7073 3.7073 4.3539 4.3539 5.2599 5.2599 8.9367 8.9367 12.8800 12.8800 14.5018 14.5018 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666-0.3377 ( 1521 PWs) bands (ev): -4.4685 -4.4685 0.2008 0.2008 0.4851 0.4851 1.7347 1.7347 2.0989 2.0989 2.2999 2.2999 3.1652 3.1652 4.9763 4.9763 6.1564 6.1564 8.4850 8.4850 13.1005 13.1005 14.4850 14.4850 14.9674 14.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4666-0.1688 ( 1517 PWs) bands (ev): -4.4978 -4.4978 0.1804 0.1804 0.3945 0.3945 1.6575 1.6575 2.0008 2.0008 2.2380 2.2380 3.1292 3.1292 5.3119 5.3119 6.3280 6.3280 9.4584 9.4584 12.3673 12.3673 14.1826 14.1826 14.7215 14.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062-0.0528 ( 1518 PWs) bands (ev): -4.6775 -4.6775 0.1455 0.1455 0.2591 0.2591 1.5727 1.5727 1.9876 1.9876 2.1127 2.1127 3.1884 3.1884 5.8917 5.8917 7.3031 7.3031 10.2751 10.2751 11.7753 11.7753 13.5967 13.5967 14.3176 14.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1863 0.1863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062 0.1161 ( 1519 PWs) bands (ev): -4.6891 -4.6891 0.2056 0.2056 0.3075 0.3075 1.7043 1.7043 1.9956 1.9956 2.1933 2.1933 3.4846 3.4846 5.4154 5.4154 6.6572 6.6572 9.2894 9.2894 12.6763 12.6763 14.1114 14.1114 14.8744 14.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062 0.2849 ( 1529 PWs) bands (ev): -4.6212 -4.6212 0.2625 0.2625 0.4328 0.4328 1.9238 1.9238 2.0014 2.0014 2.2737 2.2737 3.5393 3.5393 5.4818 5.4818 5.6627 5.6627 7.8526 7.8526 13.8573 13.8573 14.4056 14.4056 15.7212 15.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062 0.4538 ( 1528 PWs) bands (ev): -4.5255 -4.5255 0.2479 0.2479 0.5759 0.5759 1.8894 1.8894 2.1439 2.1439 2.4500 2.4500 3.5408 3.5408 4.8798 4.8798 5.0459 5.0459 8.0312 8.0312 13.9646 13.9646 14.5218 14.5218 15.3322 15.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062-0.5593 ( 1523 PWs) bands (ev): -4.4700 -4.4700 0.2099 0.2099 0.5561 0.5561 1.7769 1.7769 2.1055 2.1055 2.4754 2.4754 3.5498 3.5498 4.3291 4.3291 5.4317 5.4317 9.0308 9.0308 13.1785 13.1785 14.3217 14.3217 14.9539 14.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062-0.3905 ( 1517 PWs) bands (ev): -4.4978 -4.4978 0.1804 0.1804 0.3945 0.3945 1.6575 1.6575 2.0008 2.0008 2.2380 2.2380 3.1292 3.1292 5.3119 5.3119 6.3280 6.3280 9.4584 9.4584 12.3673 12.3673 14.1826 14.1826 14.7215 14.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3062-0.2216 ( 1521 PWs) bands (ev): -4.5915 -4.5915 0.1735 0.1735 0.2485 0.2485 1.5699 1.5699 1.9435 1.9435 2.1168 2.1168 3.0231 3.0231 6.4930 6.4930 6.6750 6.6750 9.7324 9.7324 12.0839 12.0839 13.7696 13.7696 14.4067 14.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188-0.1583 ( 1519 PWs) bands (ev): -4.5165 -4.5165 0.1102 0.1102 0.1576 0.1576 1.3275 1.3275 1.8995 1.8995 2.0609 2.0609 2.8898 2.8898 7.2572 7.2572 7.3172 7.3172 10.3352 10.3352 11.5490 11.5490 12.7777 12.7777 13.7038 13.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 0.0751 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188 0.0105 ( 1518 PWs) bands (ev): -4.5807 -4.5807 0.1753 0.1753 0.2390 0.2390 1.5535 1.5535 1.9450 1.9450 2.1200 2.1200 3.0261 3.0261 6.5827 6.5827 6.7075 6.7075 9.6922 9.6922 11.7776 11.7776 13.8019 13.8019 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188 0.1794 ( 1525 PWs) bands (ev): -4.6113 -4.6113 0.2640 0.2640 0.4257 0.4257 1.9116 1.9116 2.0047 2.0047 2.2812 2.2812 3.5072 3.5072 5.4443 5.4443 5.8701 5.8701 7.7317 7.7317 13.5543 13.5543 14.4415 14.4415 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188 0.3482 ( 1525 PWs) bands (ev): -4.5906 -4.5906 0.2890 0.2890 0.6394 0.6394 2.0233 2.0233 2.3466 2.3466 2.3865 2.3865 3.7500 3.7500 5.0114 5.0114 5.4392 5.4392 6.0852 6.0852 14.1163 14.1163 15.0782 15.0782 16.5373 16.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188-0.6649 ( 1540 PWs) bands (ev): -4.5362 -4.5362 0.2712 0.2712 0.6660 0.6660 1.9559 1.9559 2.3054 2.3054 2.5923 2.5923 3.6893 3.6893 4.0537 4.0537 5.6292 5.6292 6.9129 6.9129 13.9200 13.9200 15.1246 15.1246 16.4010 16.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188-0.4960 ( 1515 PWs) bands (ev): -4.4831 -4.4831 0.2150 0.2150 0.4692 0.4692 1.7546 1.7546 2.0967 2.0967 2.2604 2.2604 3.1459 3.1459 4.8642 4.8642 6.3543 6.3543 8.5538 8.5538 13.0007 13.0007 14.4751 14.4751 15.2133 15.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2188-0.3272 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1427 0.1427 0.2319 0.2319 1.4247 1.4247 1.9320 1.9320 2.0958 2.0958 2.9104 2.9104 6.3041 6.3041 7.1290 7.1290 10.2457 10.2457 11.3857 11.3857 13.4629 13.4629 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584-0.2111 ( 1518 PWs) bands (ev): -4.5807 -4.5807 0.1753 0.1753 0.2390 0.2390 1.5535 1.5535 1.9450 1.9450 2.1200 2.1200 3.0261 3.0261 6.5827 6.5827 6.7075 6.7075 9.6922 9.6922 11.7776 11.7776 13.8019 13.8019 14.5545 14.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584-0.0422 ( 1518 PWs) bands (ev): -4.6456 -4.6456 0.1240 0.1240 0.2716 0.2716 1.5489 1.5489 1.9668 1.9668 2.1492 2.1492 3.2197 3.2197 6.0203 6.0203 7.2784 7.2784 10.2134 10.2134 11.4748 11.4748 13.2841 13.2841 14.3885 14.3885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5843 0.5843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584 0.1266 ( 1518 PWs) bands (ev): -4.6451 -4.6451 0.1854 0.1854 0.3149 0.3149 1.6809 1.6809 1.9855 1.9855 2.2210 2.2210 3.5926 3.5926 5.4573 5.4573 6.6601 6.6601 9.0904 9.0904 12.3050 12.3050 14.1122 14.1122 14.6089 14.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584 0.2955 ( 1509 PWs) bands (ev): -4.5821 -4.5821 0.2571 0.2571 0.4245 0.4245 1.8945 1.8945 2.0009 2.0009 2.2921 2.2921 3.6851 3.6851 5.4801 5.4801 5.7141 5.7141 7.6056 7.6056 13.3776 13.3776 14.4689 14.4689 15.4279 15.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584-0.7176 ( 1526 PWs) bands (ev): -4.5056 -4.5056 0.2431 0.2431 0.5746 0.5746 1.8824 1.8824 2.1267 2.1267 2.4664 2.4664 3.6414 3.6414 4.8015 4.8015 5.0999 5.0999 7.9309 7.9309 13.7281 13.7281 14.2423 14.2423 15.5472 15.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584-0.5488 ( 1523 PWs) bands (ev): -4.4700 -4.4700 0.2099 0.2099 0.5561 0.5561 1.7769 1.7769 2.1055 2.1055 2.4754 2.4754 3.5498 3.5498 4.3291 4.3291 5.4317 5.4317 9.0308 9.0308 13.1785 13.1785 14.3217 14.3217 14.9539 14.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0584-0.3799 ( 1517 PWs) bands (ev): -4.5019 -4.5019 0.1915 0.1915 0.3812 0.3812 1.6547 1.6547 2.0088 2.0088 2.2190 2.2190 3.1178 3.1178 5.3849 5.3849 6.2727 6.2727 9.4933 9.4933 12.4723 12.4723 14.0974 14.0974 14.6984 14.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020-0.2639 ( 1525 PWs) bands (ev): -4.6113 -4.6113 0.2640 0.2640 0.4257 0.4257 1.9116 1.9116 2.0047 2.0047 2.2812 2.2812 3.5072 3.5072 5.4443 5.4443 5.8701 5.8701 7.7317 7.7317 13.5543 13.5543 14.4415 14.4415 15.8176 15.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020-0.0950 ( 1518 PWs) bands (ev): -4.6451 -4.6451 0.1854 0.1854 0.3149 0.3149 1.6809 1.6809 1.9855 1.9855 2.2210 2.2210 3.5926 3.5926 5.4573 5.4573 6.6601 6.6601 9.0904 9.0904 12.3050 12.3050 14.1122 14.1122 14.6089 14.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020 0.0738 ( 1528 PWs) bands (ev): -4.5993 -4.5993 0.1183 0.1183 0.2612 0.2612 1.5563 1.5563 1.9824 1.9824 2.1363 2.1363 3.4118 3.4118 5.8476 5.8476 7.2444 7.2444 10.1056 10.1056 11.3664 11.3664 13.1042 13.1042 14.2199 14.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020 0.2427 ( 1527 PWs) bands (ev): -4.5028 -4.5028 0.1539 0.1539 0.2330 0.2330 1.5531 1.5531 1.9599 1.9599 2.1242 2.1242 3.2683 3.2683 6.4254 6.4254 6.6635 6.6635 9.4485 9.4485 11.5255 11.5255 13.5126 13.5126 14.1849 14.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020-0.7704 ( 1522 PWs) bands (ev): -4.4328 -4.4328 0.1644 0.1644 0.3854 0.3854 1.6339 1.6339 2.0097 2.0097 2.2457 2.2457 3.3681 3.3681 5.3152 5.3152 6.1810 6.1810 9.2553 9.2553 11.8935 11.8935 13.9593 13.9593 14.6399 14.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020-0.6016 ( 1524 PWs) bands (ev): -4.4459 -4.4459 0.1998 0.1998 0.5605 0.5605 1.7629 1.7629 2.1056 2.1056 2.4890 2.4890 3.7073 3.7073 4.3539 4.3539 5.2599 5.2599 8.9367 8.9367 12.8800 12.8800 14.5018 14.5018 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1020-0.4327 ( 1528 PWs) bands (ev): -4.5255 -4.5255 0.2479 0.2479 0.5759 0.5759 1.8894 1.8894 2.1439 2.1439 2.4500 2.4500 3.5408 3.5408 4.8798 4.8798 5.0459 5.0459 8.0312 8.0312 13.9646 13.9646 14.5218 14.5218 15.3322 15.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624-0.3166 ( 1525 PWs) bands (ev): -4.5906 -4.5906 0.2890 0.2890 0.6394 0.6394 2.0233 2.0233 2.3466 2.3466 2.3865 2.3865 3.7500 3.7500 5.0114 5.0114 5.4392 5.4392 6.0852 6.0852 14.1163 14.1163 15.0782 15.0782 16.5373 16.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624-0.1478 ( 1509 PWs) bands (ev): -4.5821 -4.5821 0.2571 0.2571 0.4245 0.4245 1.8945 1.8945 2.0009 2.0009 2.2921 2.2921 3.6851 3.6851 5.4801 5.4801 5.7141 5.7141 7.6056 7.6056 13.3776 13.3776 14.4689 14.4689 15.4279 15.4279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624 0.0211 ( 1527 PWs) bands (ev): -4.5028 -4.5028 0.1539 0.1539 0.2330 0.2330 1.5531 1.5531 1.9599 1.9599 2.1242 2.1242 3.2683 3.2683 6.4254 6.4254 6.6635 6.6635 9.4485 9.4485 11.5255 11.5255 13.5126 13.5126 14.1849 14.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624 0.1899 ( 1530 PWs) bands (ev): -4.4045 -4.4045 0.0873 0.0873 0.1360 0.1360 1.3430 1.3430 1.9316 1.9316 2.0615 2.0615 3.1313 3.1313 7.1560 7.1560 7.2397 7.2397 10.0233 10.0233 11.3535 11.3535 12.2913 12.2913 13.0607 13.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9601 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624-0.8232 ( 1522 PWs) bands (ev): -4.3696 -4.3696 0.1115 0.1115 0.2221 0.2221 1.4267 1.4267 1.9590 1.9590 2.1039 2.1039 3.1621 3.1621 6.2476 6.2476 7.0178 7.0178 9.9092 9.9092 11.0054 11.0054 12.8924 12.8924 14.0501 14.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624-0.6543 ( 1520 PWs) bands (ev): -4.4288 -4.4288 0.1974 0.1974 0.4695 0.4695 1.7314 1.7314 2.0940 2.0940 2.2791 2.2791 3.4133 3.4133 4.8539 4.8539 6.1283 6.1283 8.3502 8.3502 12.7079 12.7079 14.3446 14.3446 15.0028 15.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2624-0.4855 ( 1517 PWs) bands (ev): -4.5264 -4.5264 0.2681 0.2681 0.6681 0.6681 1.9443 1.9443 2.2961 2.2961 2.6058 2.6058 3.6993 3.6993 4.2926 4.2926 5.3001 5.3001 6.9488 6.9488 13.9254 13.9254 15.2074 15.2074 16.1620 16.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999 0.0000 ( 1540 PWs) bands (ev): -4.5362 -4.5362 0.2712 0.2712 0.6660 0.6660 1.9559 1.9559 2.3054 2.3054 2.5923 2.5923 3.6893 3.6893 4.0537 4.0537 5.6292 5.6292 6.9129 6.9129 13.9200 13.9200 15.1246 15.1246 16.4010 16.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999 0.1688 ( 1526 PWs) bands (ev): -4.5056 -4.5056 0.2431 0.2431 0.5746 0.5746 1.8824 1.8824 2.1267 2.1267 2.4664 2.4664 3.6414 3.6414 4.8015 4.8015 5.0999 5.0999 7.9309 7.9309 13.7281 13.7281 14.2423 14.2423 15.5472 15.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999 0.3377 ( 1522 PWs) bands (ev): -4.4328 -4.4328 0.1644 0.1644 0.3854 0.3854 1.6339 1.6339 2.0097 2.0097 2.2457 2.2457 3.3681 3.3681 5.3152 5.3152 6.1810 6.1810 9.2553 9.2553 11.8935 11.8935 13.9593 13.9593 14.6399 14.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999 0.5065 ( 1522 PWs) bands (ev): -4.3696 -4.3696 0.1115 0.1115 0.2221 0.2221 1.4267 1.4267 1.9590 1.9590 2.1039 2.1039 3.1621 3.1621 6.2476 6.2476 7.0178 7.0178 9.9092 9.9092 11.0054 11.0054 12.8924 12.8924 14.0501 14.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999-0.5065 ( 1522 PWs) bands (ev): -4.3696 -4.3696 0.1115 0.1115 0.2221 0.2221 1.4267 1.4267 1.9590 1.9590 2.1039 2.1039 3.1621 3.1621 6.2476 6.2476 7.0178 7.0178 9.9092 9.9092 11.0054 11.0054 12.8924 12.8924 14.0501 14.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999-0.3377 ( 1522 PWs) bands (ev): -4.4328 -4.4328 0.1644 0.1644 0.3854 0.3854 1.6339 1.6339 2.0097 2.0097 2.2457 2.2457 3.3681 3.3681 5.3152 5.3152 6.1810 6.1810 9.2553 9.2553 11.8935 11.8935 13.9593 13.9593 14.6399 14.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6999-0.1688 ( 1526 PWs) bands (ev): -4.5056 -4.5056 0.2431 0.2431 0.5746 0.5746 1.8824 1.8824 2.1267 2.1267 2.4664 2.4664 3.6414 3.6414 4.8015 4.8015 5.0999 5.0999 7.9309 7.9309 13.7281 13.7281 14.2423 14.2423 15.5472 15.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395-0.0528 ( 1515 PWs) bands (ev): -4.4831 -4.4831 0.2150 0.2150 0.4692 0.4692 1.7546 1.7546 2.0967 2.0967 2.2604 2.2604 3.1459 3.1459 4.8642 4.8642 6.3543 6.3543 8.5538 8.5538 13.0007 13.0007 14.4751 14.4751 15.2133 15.2133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395 0.1161 ( 1523 PWs) bands (ev): -4.4700 -4.4700 0.2099 0.2099 0.5561 0.5561 1.7769 1.7769 2.1055 2.1055 2.4754 2.4754 3.5498 3.5498 4.3291 4.3291 5.4317 5.4317 9.0308 9.0308 13.1785 13.1785 14.3217 14.3217 14.9539 14.9539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395 0.2849 ( 1524 PWs) bands (ev): -4.4459 -4.4459 0.1998 0.1998 0.5605 0.5605 1.7629 1.7629 2.1056 2.1056 2.4890 2.4890 3.7073 3.7073 4.3539 4.3539 5.2599 5.2599 8.9367 8.9367 12.8800 12.8800 14.5018 14.5018 14.8982 14.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395 0.4538 ( 1520 PWs) bands (ev): -4.4288 -4.4288 0.1974 0.1974 0.4695 0.4695 1.7314 1.7314 2.0940 2.0940 2.2791 2.2791 3.4133 3.4133 4.8539 4.8539 6.1283 6.1283 8.3502 8.3502 12.7079 12.7079 14.3446 14.3446 15.0028 15.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395-0.5593 ( 1522 PWs) bands (ev): -4.4328 -4.4328 0.1644 0.1644 0.3854 0.3854 1.6339 1.6339 2.0097 2.0097 2.2457 2.2457 3.3681 3.3681 5.3152 5.3152 6.1810 6.1810 9.2553 9.2553 11.8935 11.8935 13.9593 13.9593 14.6399 14.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395-0.3905 ( 1516 PWs) bands (ev): -4.4544 -4.4544 0.1285 0.1285 0.3770 0.3770 1.5440 1.5440 2.0370 2.0370 2.2394 2.2394 3.4094 3.4094 4.9052 4.9052 6.9113 6.9113 9.5335 9.5335 11.9357 11.9357 13.5660 13.5660 14.4172 14.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5395-0.2216 ( 1518 PWs) bands (ev): -4.4764 -4.4764 0.1711 0.1711 0.3975 0.3975 1.6335 1.6335 1.9991 1.9991 2.2604 2.2604 3.1443 3.1443 5.4073 5.4073 6.3005 6.3005 9.3762 9.3762 12.1310 12.1310 14.1445 14.1445 14.6147 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791-0.1055 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1427 0.1427 0.2319 0.2319 1.4247 1.4247 1.9320 1.9320 2.0958 2.0958 2.9104 2.9104 6.3041 6.3041 7.1290 7.1290 10.2457 10.2457 11.3857 11.3857 13.4629 13.4629 14.2340 14.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791 0.0633 ( 1517 PWs) bands (ev): -4.5019 -4.5019 0.1915 0.1915 0.3812 0.3812 1.6547 1.6547 2.0088 2.0088 2.2190 2.2190 3.1178 3.1178 5.3849 5.3849 6.2727 6.2727 9.4933 9.4933 12.4723 12.4723 14.0974 14.0974 14.6984 14.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791 0.2322 ( 1528 PWs) bands (ev): -4.5255 -4.5255 0.2479 0.2479 0.5759 0.5759 1.8894 1.8894 2.1439 2.1439 2.4500 2.4500 3.5408 3.5408 4.8798 4.8798 5.0459 5.0459 8.0312 8.0312 13.9646 13.9646 14.5218 14.5218 15.3322 15.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791 0.4010 ( 1517 PWs) bands (ev): -4.5264 -4.5264 0.2681 0.2681 0.6681 0.6681 1.9443 1.9443 2.2961 2.2961 2.6058 2.6058 3.6993 3.6993 4.2926 4.2926 5.3001 5.3001 6.9488 6.9488 13.9254 13.9254 15.2074 15.2074 16.1620 16.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791-0.6121 ( 1526 PWs) bands (ev): -4.5056 -4.5056 0.2431 0.2431 0.5746 0.5746 1.8824 1.8824 2.1267 2.1267 2.4664 2.4664 3.6414 3.6414 4.8015 4.8015 5.0999 5.0999 7.9309 7.9309 13.7281 13.7281 14.2423 14.2423 15.5472 15.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791-0.4432 ( 1518 PWs) bands (ev): -4.4764 -4.4764 0.1711 0.1711 0.3975 0.3975 1.6335 1.6335 1.9991 1.9991 2.2604 2.2604 3.1443 3.1443 5.4073 5.4073 6.3005 6.3005 9.3762 9.3762 12.1310 12.1310 14.1445 14.1445 14.6147 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3791-0.2744 ( 1516 PWs) bands (ev): -4.4598 -4.4598 0.1195 0.1195 0.2545 0.2545 1.4158 1.4158 1.9291 1.9291 2.1125 2.1125 2.9116 2.9116 6.3847 6.3847 7.0774 7.0774 10.1563 10.1563 11.4040 11.4040 13.2235 13.2235 14.3092 14.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2830 ev ! total energy = -120.58973439 Ry Harris-Foulkes estimate = -120.58973439 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.06769961 Ry hartree contribution = 20.00118057 Ry xc contribution = -36.95672719 Ry ewald contribution = -90.56639846 Ry smearing contrib. (-TS) = -0.00008970 Ry convergence has been achieved in 9 iterations Writing output data file HgS.save init_run : 1.27s CPU 1.37s WALL ( 1 calls) electrons : 50.70s CPU 52.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.09s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.42s CPU 44.03s WALL ( 10 calls) sum_band : 7.74s CPU 7.91s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.50s CPU 0.52s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 3612 calls) cegterg : 40.74s CPU 41.97s WALL ( 1720 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.41s WALL ( 1720 calls) addusdens : 0.42s CPU 0.41s WALL ( 10 calls) Called by *egterg: h_psi : 21.14s CPU 21.73s WALL ( 7252 calls) s_psi : 1.16s CPU 1.17s WALL ( 7252 calls) g_psi : 0.04s CPU 0.05s WALL ( 5360 calls) cdiaghg : 16.14s CPU 16.64s WALL ( 6908 calls) cegterg:over : 1.10s CPU 1.14s WALL ( 5360 calls) cegterg:upda : 0.76s CPU 0.82s WALL ( 5360 calls) cegterg:last : 0.48s CPU 0.40s WALL ( 1900 calls) cdiaghg:chol : 0.87s CPU 0.88s WALL ( 6908 calls) cdiaghg:inve : 0.29s CPU 0.23s WALL ( 6908 calls) cdiaghg:para : 1.18s CPU 1.15s WALL ( 13816 calls) Called by h_psi: h_psi:vloc : 18.76s CPU 19.02s WALL ( 7252 calls) h_psi:vnl : 2.34s CPU 2.68s WALL ( 7252 calls) add_vuspsi : 1.44s CPU 1.57s WALL ( 7252 calls) General routines calbec : 1.18s CPU 1.40s WALL ( 8972 calls) fft : 0.08s CPU 0.08s WALL ( 304 calls) ffts : 0.00s CPU 0.00s WALL ( 80 calls) fftw : 19.68s CPU 20.02s WALL ( 620908 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 12.37s CPU 12.57s WALL ( 621292 calls) PWSCF : 0m56.31s CPU 1m 1.87s WALL This run was terminated on: 19:45:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=