Program PWSCF v.5.1.1 starts on 23Jun2015 at 11: 1:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 11 3 233 180 32 Max 14 12 4 238 188 37 Sum 669 571 191 11367 8839 1651 bravais-lattice index = 14 lattice parameter (alat) = 8.0899 a.u. unit-cell volume = 360.3101 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.089917 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.524610 celldm(5)= 0.524610 celldm(6)= 0.524610 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.524610 0.851343 0.000000 ) a(3) = ( 0.524610 0.292942 0.799355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.616215 -0.430465 ) b(2) = ( 0.000000 1.174615 -0.430465 ) b(3) = ( 0.000000 0.000000 1.251008 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ge 4.00 72.64000 Ge( 1.00) Te 6.00 127.60000 Te( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1787154), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3574309), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5361463), wk = 0.0058309 k( 5) = ( 0.0000000 0.1678022 -0.0614950), wk = 0.0058309 k( 6) = ( 0.0000000 0.1678022 0.1172204), wk = 0.0058309 k( 7) = ( 0.0000000 0.1678022 0.2959359), wk = 0.0058309 k( 8) = ( 0.0000000 0.1678022 0.4746513), wk = 0.0058309 k( 9) = ( 0.0000000 0.1678022 -0.5976413), wk = 0.0058309 k( 10) = ( 0.0000000 0.1678022 -0.4189259), wk = 0.0058309 k( 11) = ( 0.0000000 0.1678022 -0.2402105), wk = 0.0058309 k( 12) = ( 0.0000000 0.3356044 -0.1229900), wk = 0.0058309 k( 13) = ( 0.0000000 0.3356044 0.0557254), wk = 0.0058309 k( 14) = ( 0.0000000 0.3356044 0.2344408), wk = 0.0058309 k( 15) = ( 0.0000000 0.3356044 0.4131563), wk = 0.0058309 k( 16) = ( 0.0000000 0.3356044 -0.6591364), wk = 0.0058309 k( 17) = ( 0.0000000 0.3356044 -0.4804209), wk = 0.0058309 k( 18) = ( 0.0000000 0.3356044 -0.3017055), wk = 0.0058309 k( 19) = ( 0.0000000 0.5034065 -0.1844851), wk = 0.0058309 k( 20) = ( 0.0000000 0.5034065 -0.0057696), wk = 0.0058309 k( 21) = ( 0.0000000 0.5034065 0.1729458), wk = 0.0058309 k( 22) = ( 0.0000000 0.5034065 0.3516613), wk = 0.0058309 k( 23) = ( 0.0000000 0.5034065 -0.7206314), wk = 0.0058309 k( 24) = ( 0.0000000 0.5034065 -0.5419159), wk = 0.0058309 k( 25) = ( 0.0000000 0.5034065 -0.3632005), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0880307 -0.0614950), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0880307 0.1172204), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0880307 0.2959359), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0880307 0.4746513), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0880307 -0.5976413), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0880307 -0.4189259), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0880307 -0.2402105), wk = 0.0058309 k( 33) = ( 0.1428571 0.0797715 -0.1229900), wk = 0.0058309 k( 34) = ( 0.1428571 0.0797715 0.0557254), wk = 0.0058309 k( 35) = ( 0.1428571 0.0797715 0.2344408), wk = 0.0058309 k( 36) = ( 0.1428571 0.0797715 0.4131563), wk = 0.0058309 k( 37) = ( 0.1428571 0.0797715 -0.6591364), wk = 0.0058309 k( 38) = ( 0.1428571 0.0797715 -0.4804209), wk = 0.0058309 k( 39) = ( 0.1428571 0.0797715 -0.3017055), wk = 0.0058309 k( 40) = ( 0.1428571 0.2475736 -0.1844851), wk = 0.0058309 k( 41) = ( 0.1428571 0.2475736 -0.0057696), wk = 0.0058309 k( 42) = ( 0.1428571 0.2475736 0.1729458), wk = 0.0058309 k( 43) = ( 0.1428571 0.2475736 0.3516613), wk = 0.0058309 k( 44) = ( 0.1428571 0.2475736 -0.7206314), wk = 0.0058309 k( 45) = ( 0.1428571 0.2475736 -0.5419159), wk = 0.0058309 k( 46) = ( 0.1428571 0.2475736 -0.3632005), wk = 0.0058309 k( 47) = ( 0.1428571 0.4153758 -0.2459801), wk = 0.0058309 k( 48) = ( 0.1428571 0.4153758 -0.0672646), wk = 0.0058309 k( 49) = ( 0.1428571 0.4153758 0.1114508), wk = 0.0058309 k( 50) = ( 0.1428571 0.4153758 0.2901662), wk = 0.0058309 k( 51) = ( 0.1428571 0.4153758 -0.7821264), wk = 0.0058309 k( 52) = ( 0.1428571 0.4153758 -0.6034110), wk = 0.0058309 k( 53) = ( 0.1428571 0.4153758 -0.4246955), wk = 0.0058309 k( 54) = ( 0.1428571 -0.5914373 0.1229900), wk = 0.0058309 k( 55) = ( 0.1428571 -0.5914373 0.3017055), wk = 0.0058309 k( 56) = ( 0.1428571 -0.5914373 0.4804209), wk = 0.0058309 k( 57) = ( 0.1428571 -0.5914373 0.6591364), wk = 0.0058309 k( 58) = ( 0.1428571 -0.5914373 -0.4131563), wk = 0.0058309 k( 59) = ( 0.1428571 -0.5914373 -0.2344408), wk = 0.0058309 k( 60) = ( 0.1428571 -0.5914373 -0.0557254), wk = 0.0058309 k( 61) = ( 0.1428571 -0.4236351 0.0614950), wk = 0.0058309 k( 62) = ( 0.1428571 -0.4236351 0.2402105), wk = 0.0058309 k( 63) = ( 0.1428571 -0.4236351 0.4189259), wk = 0.0058309 k( 64) = ( 0.1428571 -0.4236351 0.5976413), wk = 0.0058309 k( 65) = ( 0.1428571 -0.4236351 -0.4746513), wk = 0.0058309 k( 66) = ( 0.1428571 -0.4236351 -0.2959359), wk = 0.0058309 k( 67) = ( 0.1428571 -0.4236351 -0.1172204), wk = 0.0058309 k( 68) = ( 0.1428571 -0.2558329 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.2558329 0.1787154), wk = 0.0058309 k( 70) = ( 0.1428571 -0.2558329 0.3574309), wk = 0.0058309 k( 71) = ( 0.1428571 -0.2558329 0.5361463), wk = 0.0058309 k( 72) = ( 0.1428571 -0.2558329 -0.5361463), wk = 0.0058309 k( 73) = ( 0.1428571 -0.2558329 -0.3574309), wk = 0.0058309 k( 74) = ( 0.1428571 -0.2558329 -0.1787154), wk = 0.0058309 k( 75) = ( 0.2857143 -0.1760614 -0.1229900), wk = 0.0058309 k( 76) = ( 0.2857143 -0.1760614 0.0557254), wk = 0.0058309 k( 77) = ( 0.2857143 -0.1760614 0.2344408), wk = 0.0058309 k( 78) = ( 0.2857143 -0.1760614 0.4131563), wk = 0.0058309 k( 79) = ( 0.2857143 -0.1760614 -0.6591364), wk = 0.0058309 k( 80) = ( 0.2857143 -0.1760614 -0.4804209), wk = 0.0058309 k( 81) = ( 0.2857143 -0.1760614 -0.3017055), wk = 0.0058309 k( 82) = ( 0.2857143 -0.0082593 -0.1844851), wk = 0.0058309 k( 83) = ( 0.2857143 -0.0082593 -0.0057696), wk = 0.0058309 k( 84) = ( 0.2857143 -0.0082593 0.1729458), wk = 0.0058309 k( 85) = ( 0.2857143 -0.0082593 0.3516613), wk = 0.0058309 k( 86) = ( 0.2857143 -0.0082593 -0.7206314), wk = 0.0058309 k( 87) = ( 0.2857143 -0.0082593 -0.5419159), wk = 0.0058309 k( 88) = ( 0.2857143 -0.0082593 -0.3632005), wk = 0.0058309 k( 89) = ( 0.2857143 0.1595429 -0.2459801), wk = 0.0058309 k( 90) = ( 0.2857143 0.1595429 -0.0672646), wk = 0.0058309 k( 91) = ( 0.2857143 0.1595429 0.1114508), wk = 0.0058309 k( 92) = ( 0.2857143 0.1595429 0.2901662), wk = 0.0058309 k( 93) = ( 0.2857143 0.1595429 -0.7821264), wk = 0.0058309 k( 94) = ( 0.2857143 0.1595429 -0.6034110), wk = 0.0058309 k( 95) = ( 0.2857143 0.1595429 -0.4246955), wk = 0.0058309 k( 96) = ( 0.2857143 0.3273451 -0.3074751), wk = 0.0058309 k( 97) = ( 0.2857143 0.3273451 -0.1287597), wk = 0.0058309 k( 98) = ( 0.2857143 0.3273451 0.0499558), wk = 0.0058309 k( 99) = ( 0.2857143 0.3273451 0.2286712), wk = 0.0058309 k( 100) = ( 0.2857143 0.3273451 -0.8436214), wk = 0.0058309 k( 101) = ( 0.2857143 0.3273451 -0.6649060), wk = 0.0058309 k( 102) = ( 0.2857143 0.3273451 -0.4861905), wk = 0.0058309 k( 103) = ( 0.2857143 -0.6794680 0.0614950), wk = 0.0058309 k( 104) = ( 0.2857143 -0.6794680 0.2402105), wk = 0.0058309 k( 105) = ( 0.2857143 -0.6794680 0.4189259), wk = 0.0058309 k( 106) = ( 0.2857143 -0.6794680 0.5976413), wk = 0.0058309 k( 107) = ( 0.2857143 -0.6794680 -0.4746513), wk = 0.0058309 k( 108) = ( 0.2857143 -0.6794680 -0.2959359), wk = 0.0058309 k( 109) = ( 0.2857143 -0.6794680 -0.1172204), wk = 0.0058309 k( 110) = ( 0.2857143 -0.5116658 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.5116658 0.1787154), wk = 0.0058309 k( 112) = ( 0.2857143 -0.5116658 0.3574309), wk = 0.0058309 k( 113) = ( 0.2857143 -0.5116658 0.5361463), wk = 0.0058309 k( 114) = ( 0.2857143 -0.5116658 -0.5361463), wk = 0.0058309 k( 115) = ( 0.2857143 -0.5116658 -0.3574309), wk = 0.0058309 k( 116) = ( 0.2857143 -0.5116658 -0.1787154), wk = 0.0058309 k( 117) = ( 0.2857143 -0.3438636 -0.0614950), wk = 0.0058309 k( 118) = ( 0.2857143 -0.3438636 0.1172204), wk = 0.0058309 k( 119) = ( 0.2857143 -0.3438636 0.2959359), wk = 0.0058309 k( 120) = ( 0.2857143 -0.3438636 0.4746513), wk = 0.0058309 k( 121) = ( 0.2857143 -0.3438636 -0.5976413), wk = 0.0058309 k( 122) = ( 0.2857143 -0.3438636 -0.4189259), wk = 0.0058309 k( 123) = ( 0.2857143 -0.3438636 -0.2402105), wk = 0.0058309 k( 124) = ( 0.4285714 -0.2640922 -0.1844851), wk = 0.0058309 k( 125) = ( 0.4285714 -0.2640922 -0.0057696), wk = 0.0058309 k( 126) = ( 0.4285714 -0.2640922 0.1729458), wk = 0.0058309 k( 127) = ( 0.4285714 -0.2640922 0.3516613), wk = 0.0058309 k( 128) = ( 0.4285714 -0.2640922 -0.7206314), wk = 0.0058309 k( 129) = ( 0.4285714 -0.2640922 -0.5419159), wk = 0.0058309 k( 130) = ( 0.4285714 -0.2640922 -0.3632005), wk = 0.0058309 k( 131) = ( 0.4285714 -0.0962900 -0.2459801), wk = 0.0058309 k( 132) = ( 0.4285714 -0.0962900 -0.0672646), wk = 0.0058309 k( 133) = ( 0.4285714 -0.0962900 0.1114508), wk = 0.0058309 k( 134) = ( 0.4285714 -0.0962900 0.2901662), wk = 0.0058309 k( 135) = ( 0.4285714 -0.0962900 -0.7821264), wk = 0.0058309 k( 136) = ( 0.4285714 -0.0962900 -0.6034110), wk = 0.0058309 k( 137) = ( 0.4285714 -0.0962900 -0.4246955), wk = 0.0058309 k( 138) = ( 0.4285714 0.0715122 -0.3074751), wk = 0.0058309 k( 139) = ( 0.4285714 0.0715122 -0.1287597), wk = 0.0058309 k( 140) = ( 0.4285714 0.0715122 0.0499558), wk = 0.0058309 k( 141) = ( 0.4285714 0.0715122 0.2286712), wk = 0.0058309 k( 142) = ( 0.4285714 0.0715122 -0.8436214), wk = 0.0058309 k( 143) = ( 0.4285714 0.0715122 -0.6649060), wk = 0.0058309 k( 144) = ( 0.4285714 0.0715122 -0.4861905), wk = 0.0058309 k( 145) = ( 0.4285714 0.2393144 -0.3689701), wk = 0.0058309 k( 146) = ( 0.4285714 0.2393144 -0.1902547), wk = 0.0058309 k( 147) = ( 0.4285714 0.2393144 -0.0115392), wk = 0.0058309 k( 148) = ( 0.4285714 0.2393144 0.1671762), wk = 0.0058309 k( 149) = ( 0.4285714 0.2393144 -0.9051164), wk = 0.0058309 k( 150) = ( 0.4285714 0.2393144 -0.7264010), wk = 0.0058309 k( 151) = ( 0.4285714 0.2393144 -0.5476855), wk = 0.0058309 k( 152) = ( 0.4285714 -0.7674987 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.7674987 0.1787154), wk = 0.0058309 k( 154) = ( 0.4285714 -0.7674987 0.3574309), wk = 0.0058309 k( 155) = ( 0.4285714 -0.7674987 0.5361463), wk = 0.0058309 k( 156) = ( 0.4285714 -0.7674987 -0.5361463), wk = 0.0058309 k( 157) = ( 0.4285714 -0.7674987 -0.3574309), wk = 0.0058309 k( 158) = ( 0.4285714 -0.7674987 -0.1787154), wk = 0.0058309 k( 159) = ( 0.4285714 -0.5996965 -0.0614950), wk = 0.0058309 k( 160) = ( 0.4285714 -0.5996965 0.1172204), wk = 0.0058309 k( 161) = ( 0.4285714 -0.5996965 0.2959359), wk = 0.0058309 k( 162) = ( 0.4285714 -0.5996965 0.4746513), wk = 0.0058309 k( 163) = ( 0.4285714 -0.5996965 -0.5976413), wk = 0.0058309 k( 164) = ( 0.4285714 -0.5996965 -0.4189259), wk = 0.0058309 k( 165) = ( 0.4285714 -0.5996965 -0.2402105), wk = 0.0058309 k( 166) = ( 0.4285714 -0.4318943 -0.1229900), wk = 0.0058309 k( 167) = ( 0.4285714 -0.4318943 0.0557254), wk = 0.0058309 k( 168) = ( 0.4285714 -0.4318943 0.2344408), wk = 0.0058309 k( 169) = ( 0.4285714 -0.4318943 0.4131563), wk = 0.0058309 k( 170) = ( 0.4285714 -0.4318943 -0.6591364), wk = 0.0058309 k( 171) = ( 0.4285714 -0.4318943 -0.4804209), wk = 0.0058309 k( 172) = ( 0.4285714 -0.4318943 -0.3017055), 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: 11367 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8839 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 18) NL pseudopotentials 0.02 Mb ( 29, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 237) G-vector shells 0.00 Mb ( 206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 58, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.03 Mb ( 48, 2, 18) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 9.99908, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 52.4 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 3.1 total cpu time spent up to now is 70.2 secs total energy = -40.35046565 Ry Harris-Foulkes estimate = -40.35101544 Ry estimated scf accuracy < 0.00636520 Ry iteration # 2 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 74.9 secs total energy = -40.35070986 Ry Harris-Foulkes estimate = -40.35067315 Ry estimated scf accuracy < 0.00242707 Ry iteration # 3 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 79.3 secs total energy = -40.35083262 Ry Harris-Foulkes estimate = -40.35080137 Ry estimated scf accuracy < 0.00038512 Ry iteration # 4 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-06, avg # of iterations = 2.2 total cpu time spent up to now is 84.1 secs total energy = -40.35086033 Ry Harris-Foulkes estimate = -40.35086022 Ry estimated scf accuracy < 0.00000655 Ry iteration # 5 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 2.9 total cpu time spent up to now is 90.0 secs total energy = -40.35086215 Ry Harris-Foulkes estimate = -40.35086237 Ry estimated scf accuracy < 0.00000065 Ry iteration # 6 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 94.3 secs total energy = -40.35086222 Ry Harris-Foulkes estimate = -40.35086221 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 32.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-10, avg # of iterations = 2.1 total cpu time spent up to now is 99.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1111 PWs) bands (ev): -6.6565 -6.6565 1.7806 1.7806 4.2963 4.2963 4.9990 4.9990 5.1412 5.1412 9.5632 9.5632 10.0573 10.0573 10.2331 10.2331 12.1690 12.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1787 ( 1106 PWs) bands (ev): -6.4426 -6.4417 0.8585 0.8777 4.3305 4.4714 5.0049 5.0385 5.4146 5.4706 8.8748 9.0815 9.3187 9.4154 9.5114 9.5738 11.9432 11.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3574 ( 1105 PWs) bands (ev): -5.8317 -5.8303 -0.8112 -0.8036 4.4378 4.5353 5.0372 5.0493 5.9149 5.9539 7.7667 7.9493 8.0989 8.1784 8.2819 8.3380 12.7546 12.7597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5361 ( 1105 PWs) bands (ev): -5.0305 -5.0295 -2.2536 -2.2523 4.5731 4.6108 5.1417 5.1428 6.3236 6.3489 7.0111 7.0965 7.2528 7.3334 7.3788 7.3852 14.6025 14.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.0615 ( 1106 PWs) bands (ev): -6.4426 -6.4417 0.8585 0.8777 4.3305 4.4714 5.0049 5.0385 5.4146 5.4706 8.8748 9.0815 9.3187 9.4154 9.5114 9.5738 11.9430 11.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678 0.1172 ( 1099 PWs) bands (ev): -6.3798 -6.3789 0.7914 0.8130 3.9515 4.0809 4.5427 4.5668 6.1018 6.1971 7.8449 7.8585 9.8736 9.8928 10.4000 10.4055 11.4250 11.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678 0.2959 ( 1094 PWs) bands (ev): -5.9129 -5.9115 -0.3243 -0.3065 3.6861 3.8513 4.2777 4.3302 5.4935 5.6326 8.0549 8.0740 9.4608 9.6609 9.8928 10.0739 11.1064 11.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678 0.4747 ( 1110 PWs) bands (ev): -5.1601 -5.1589 -1.7363 -1.7235 3.5551 3.8602 3.9776 4.2907 4.9312 5.0757 8.4039 8.5372 8.6380 8.7227 9.1133 9.2303 12.3719 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.5976 ( 1107 PWs) bands (ev): -4.7568 -4.7556 -2.3523 -2.3398 3.2570 3.3867 4.4028 4.5820 5.2635 5.3869 7.6030 7.6758 8.0413 8.0861 9.5790 9.6317 14.4138 14.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.4189 ( 1104 PWs) bands (ev): -5.3954 -5.3938 -1.3900 -1.3768 3.2094 3.3010 5.0400 5.1258 5.9779 6.0764 7.2089 7.2197 7.5615 7.5809 10.2973 10.3255 12.6172 12.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.2402 ( 1109 PWs) bands (ev): -6.0911 -6.0898 -0.0429 -0.0262 3.7083 3.8068 5.1462 5.2168 6.0613 6.1105 7.7201 7.9125 7.9432 8.0993 10.4514 10.4636 11.7183 11.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356-0.1230 ( 1105 PWs) bands (ev): -5.8317 -5.8303 -0.8112 -0.8036 4.4378 4.5353 5.0372 5.0493 5.9149 5.9539 7.7667 7.9493 8.0989 8.1784 8.2819 8.3380 12.7547 12.7597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356 0.0557 ( 1094 PWs) bands (ev): -5.9129 -5.9115 -0.3243 -0.3065 3.6861 3.8513 4.2777 4.3302 5.4935 5.6326 8.0549 8.0740 9.4608 9.6609 9.8928 10.0739 11.1064 11.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356 0.2344 ( 1098 PWs) bands (ev): -5.6232 -5.6216 -0.3364 -0.3152 2.9687 3.2630 3.5210 3.6871 3.9983 4.1168 9.4376 9.4395 9.8883 9.8898 11.0179 11.0233 11.5924 11.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356 0.4132 ( 1100 PWs) bands (ev): -5.0513 -5.0498 -1.0897 -1.0652 2.2398 2.4105 3.1545 3.3916 3.6840 3.8288 9.6490 9.7757 10.5721 10.7258 10.9930 11.0675 11.3490 11.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356-0.6591 ( 1103 PWs) bands (ev): -4.5438 -4.5418 -1.9113 -1.8826 1.7107 1.8083 3.4707 3.6329 4.1097 4.2278 9.2414 9.3995 9.8216 9.9338 11.7290 11.7451 12.1604 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356-0.4804 ( 1113 PWs) bands (ev): -4.7691 -4.7673 -1.9055 -1.8811 1.9900 2.0761 4.2048 4.3391 4.9226 5.0325 8.0784 8.1689 8.7026 8.7641 11.9151 11.9375 13.3153 13.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3356-0.3017 ( 1104 PWs) bands (ev): -5.3954 -5.3938 -1.3900 -1.3768 3.2094 3.3010 5.0400 5.1258 5.9779 6.0764 7.2089 7.2197 7.5615 7.5809 10.2973 10.3255 12.6172 12.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.1845 ( 1105 PWs) bands (ev): -5.0305 -5.0295 -2.2536 -2.2523 4.5731 4.6108 5.1417 5.1428 6.3236 6.3489 7.0111 7.0965 7.2528 7.3334 7.3788 7.3852 14.6025 14.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.0058 ( 1110 PWs) bands (ev): -5.1601 -5.1589 -1.7363 -1.7235 3.5551 3.8602 3.9776 4.2907 4.9312 5.0757 8.4039 8.5372 8.6380 8.7227 9.1133 9.2303 12.3719 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034 0.1729 ( 1100 PWs) bands (ev): -5.0513 -5.0498 -1.0897 -1.0652 2.2398 2.4105 3.1545 3.3916 3.6840 3.8288 9.6490 9.7757 10.5721 10.7258 10.9930 11.0675 11.3490 11.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034 0.3517 ( 1094 PWs) bands (ev): -4.7728 -4.7718 -0.8069 -0.7912 1.3182 1.3822 2.8115 2.8665 3.2204 3.2253 8.9281 8.9282 11.6944 11.7051 12.3276 12.3367 13.1289 13.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.7206 ( 1105 PWs) bands (ev): -4.5415 -4.5404 -1.1976 -1.1599 0.9928 1.0760 2.8862 3.0430 3.3606 3.4798 9.4985 9.5716 11.1384 11.1614 11.5791 11.5997 13.5610 13.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.5419 ( 1103 PWs) bands (ev): -4.5438 -4.5418 -1.9113 -1.8826 1.7107 1.8083 3.4707 3.6329 4.1097 4.2278 9.2414 9.3995 9.8216 9.9338 11.7290 11.7450 12.1604 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.3632 ( 1107 PWs) bands (ev): -4.7568 -4.7556 -2.3523 -2.3398 3.2570 3.3867 4.4028 4.5820 5.2635 5.3869 7.6030 7.6758 8.0413 8.0861 9.5790 9.6317 14.4135 14.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880-0.0615 ( 1106 PWs) bands (ev): -6.4426 -6.4417 0.8585 0.8777 4.3305 4.4714 5.0049 5.0385 5.4146 5.4706 8.8748 9.0815 9.3187 9.4154 9.5114 9.5738 11.9433 11.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880 0.1172 ( 1099 PWs) bands (ev): -6.3798 -6.3789 0.7914 0.8130 3.9515 4.0809 4.5427 4.5668 6.1018 6.1971 7.8449 7.8585 9.8736 9.8928 10.4000 10.4055 11.4250 11.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880 0.2959 ( 1094 PWs) bands (ev): -5.9129 -5.9115 -0.3243 -0.3065 3.6861 3.8513 4.2777 4.3302 5.4935 5.6326 8.0549 8.0740 9.4608 9.6609 9.8928 10.0739 11.1064 11.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880 0.4747 ( 1110 PWs) bands (ev): -5.1601 -5.1589 -1.7363 -1.7235 3.5551 3.8602 3.9776 4.2907 4.9312 5.0757 8.4039 8.5372 8.6380 8.7227 9.1133 9.2303 12.3719 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880-0.5976 ( 1107 PWs) bands (ev): -4.7568 -4.7556 -2.3523 -2.3398 3.2570 3.3867 4.4028 4.5820 5.2635 5.3869 7.6030 7.6758 8.0413 8.0861 9.5790 9.6317 14.4136 14.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880-0.4189 ( 1104 PWs) bands (ev): -5.3954 -5.3938 -1.3900 -1.3768 3.2094 3.3010 5.0400 5.1258 5.9779 6.0764 7.2089 7.2197 7.5615 7.5809 10.2973 10.3255 12.6173 12.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0880-0.2402 ( 1109 PWs) bands (ev): -6.0911 -6.0898 -0.0429 -0.0262 3.7083 3.8068 5.1462 5.2168 6.0613 6.1105 7.7201 7.9125 7.9432 8.0993 10.4514 10.4636 11.7183 11.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798-0.1230 ( 1099 PWs) bands (ev): -6.3798 -6.3789 0.7914 0.8130 3.9515 4.0809 4.5427 4.5668 6.1018 6.1971 7.8449 7.8585 9.8736 9.8928 10.4000 10.4055 11.4250 11.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798 0.0557 ( 1110 PWs) bands (ev): -6.4619 -6.4619 0.7976 0.7976 4.5204 4.5204 5.1616 5.1621 5.4031 5.4031 9.0022 9.0022 9.4367 9.4419 9.4815 9.4815 12.0363 12.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798 0.2344 ( 1093 PWs) bands (ev): -6.1294 -6.1285 -0.0693 -0.0536 3.6580 3.7481 5.2673 5.2991 6.3138 6.3509 7.8609 7.8857 8.0680 8.0754 10.4645 10.4816 12.0422 12.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798 0.4132 ( 1109 PWs) bands (ev): -5.4457 -5.4446 -1.3540 -1.3413 3.0922 3.1690 5.0769 5.1050 6.2901 6.3423 7.4004 7.4117 7.5738 7.5750 10.2350 10.2437 12.8424 12.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798-0.6591 ( 1103 PWs) bands (ev): -4.7826 -4.7820 -2.3355 -2.3273 3.2310 3.2949 4.5037 4.5315 5.4336 5.4695 7.7797 7.7867 8.1053 8.1062 9.3669 9.3707 14.1331 14.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798-0.4804 ( 1097 PWs) bands (ev): -5.1381 -5.1364 -1.7711 -1.7681 3.7959 3.8057 4.2329 4.2431 4.8709 4.8717 8.4593 8.5015 8.6765 8.6857 8.9193 8.9536 12.0787 12.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0798-0.3017 ( 1109 PWs) bands (ev): -5.8954 -5.8939 -0.3369 -0.3279 3.8274 3.9213 4.3417 4.3467 5.3364 5.4360 7.9818 8.0021 9.4798 9.4937 9.8502 9.8540 11.1620 11.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.1845 ( 1094 PWs) bands (ev): -5.9129 -5.9115 -0.3243 -0.3065 3.6861 3.8513 4.2777 4.3302 5.4935 5.6326 8.0549 8.0740 9.4608 9.6609 9.8928 10.0739 11.1064 11.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.0058 ( 1093 PWs) bands (ev): -6.1294 -6.1285 -0.0693 -0.0536 3.6580 3.7481 5.2673 5.2991 6.3138 6.3509 7.8609 7.8857 8.0680 8.0754 10.4645 10.4816 12.0421 12.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.1729 ( 1095 PWs) bands (ev): -5.9533 -5.9523 -0.3680 -0.3531 3.7991 3.9687 4.3222 4.3507 5.5915 5.7653 8.1024 8.1054 9.6089 9.6667 9.9532 9.9609 11.3135 11.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476 0.3517 ( 1101 PWs) bands (ev): -5.4234 -5.4221 -1.0597 -1.0400 2.7634 2.8988 3.7966 3.9668 5.1818 5.3431 8.5008 8.5584 9.4660 9.5613 10.7191 10.7361 11.7368 11.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.7206 ( 1104 PWs) bands (ev): -4.7577 -4.7570 -1.8964 -1.8773 2.3563 2.4645 2.9472 3.0561 5.7262 5.8308 7.5865 7.6042 10.3755 10.4397 11.0733 11.0987 12.4446 12.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.5419 ( 1097 PWs) bands (ev): -4.7048 -4.7030 -1.9501 -1.9323 2.4577 2.5506 2.9062 2.9912 5.6492 5.7224 7.5332 7.5446 10.2206 10.2436 10.9915 11.0097 12.3716 12.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2476-0.3632 ( 1098 PWs) bands (ev): -5.3521 -5.3505 -1.0904 -1.0729 2.8154 2.9541 3.8471 3.9948 4.9385 4.9923 8.4283 8.4699 9.2858 9.2915 10.5909 10.5970 11.7220 11.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154-0.2460 ( 1110 PWs) bands (ev): -5.1601 -5.1589 -1.7363 -1.7235 3.5551 3.8602 3.9776 4.2907 4.9312 5.0757 8.4039 8.5372 8.6380 8.7227 9.1133 9.2303 12.3719 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154-0.0673 ( 1109 PWs) bands (ev): -5.4457 -5.4446 -1.3540 -1.3413 3.0922 3.1690 5.0769 5.1050 6.2901 6.3423 7.4004 7.4117 7.5738 7.5750 10.2350 10.2437 12.8425 12.8568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154 0.1115 ( 1101 PWs) bands (ev): -5.4234 -5.4221 -1.0597 -1.0400 2.7634 2.8988 3.7966 3.9668 5.1818 5.3431 8.5008 8.5584 9.4660 9.5613 10.7191 10.7361 11.7368 11.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154 0.2902 ( 1086 PWs) bands (ev): -5.1070 -5.1056 -1.0808 -1.0544 2.1874 2.3716 3.3385 3.4510 3.8209 3.8764 9.6252 9.6387 10.6257 10.6397 11.2128 11.3053 11.5324 11.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154-0.7821 ( 1105 PWs) bands (ev): -4.6538 -4.6531 -1.3827 -1.3500 1.4558 1.5700 2.4034 2.4898 4.5393 4.6023 9.2960 9.3719 10.3437 10.3887 12.2642 12.3207 12.6639 12.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154-0.6034 ( 1105 PWs) bands (ev): -4.4267 -4.4242 -1.7945 -1.7598 1.4433 1.5510 2.2553 2.3452 5.4461 5.5026 8.0053 8.0357 11.4915 11.5237 12.2435 12.2773 12.5655 12.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4154-0.4247 ( 1106 PWs) bands (ev): -4.6983 -4.6966 -1.9372 -1.9122 2.2424 2.4460 3.0345 3.2447 5.4789 5.5367 7.4993 7.5149 10.3467 10.4009 11.1864 11.2408 12.4115 12.4246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914 0.1230 ( 1107 PWs) bands (ev): -4.7568 -4.7556 -2.3523 -2.3398 3.2570 3.3867 4.4028 4.5820 5.2635 5.3869 7.6030 7.6758 8.0413 8.0861 9.5790 9.6317 14.4137 14.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914 0.3017 ( 1103 PWs) bands (ev): -4.7826 -4.7820 -2.3355 -2.3273 3.2310 3.2949 4.5037 4.5315 5.4336 5.4695 7.7797 7.7867 8.1053 8.1062 9.3669 9.3707 14.1331 14.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914 0.4804 ( 1104 PWs) bands (ev): -4.7577 -4.7570 -1.8964 -1.8773 2.3563 2.4645 2.9472 3.0561 5.7262 5.8308 7.5865 7.6042 10.3755 10.4397 11.0733 11.0987 12.4446 12.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914 0.6591 ( 1105 PWs) bands (ev): -4.6538 -4.6531 -1.3827 -1.3500 1.4558 1.5700 2.4034 2.4898 4.5393 4.6023 9.2960 9.3719 10.3437 10.3887 12.2642 12.3207 12.6638 12.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914-0.4132 ( 1106 PWs) bands (ev): -4.5652 -4.5645 -1.2007 -1.1686 0.9834 1.0665 3.0386 3.0857 3.4382 3.4467 9.3795 9.3799 11.0650 11.0662 11.8584 11.8615 13.5542 13.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914-0.2344 ( 1100 PWs) bands (ev): -4.6020 -4.6003 -1.4328 -1.4041 1.4866 1.5753 2.4214 2.5041 4.4606 4.5047 9.1918 9.2639 10.2787 10.3164 12.2781 12.3178 12.5915 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5914-0.0557 ( 1106 PWs) bands (ev): -4.6983 -4.6966 -1.9372 -1.9122 2.2424 2.4460 3.0345 3.2447 5.4789 5.5367 7.4993 7.5149 10.3467 10.4009 11.1864 11.2408 12.4114 12.4247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236 0.0615 ( 1104 PWs) bands (ev): -5.3954 -5.3938 -1.3900 -1.3768 3.2094 3.3010 5.0400 5.1258 5.9779 6.0764 7.2089 7.2197 7.5615 7.5809 10.2973 10.3255 12.6172 12.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236 0.2402 ( 1097 PWs) bands (ev): -5.1381 -5.1364 -1.7711 -1.7681 3.7959 3.8057 4.2329 4.2431 4.8709 4.8717 8.4593 8.5015 8.6765 8.6857 8.9193 8.9536 12.0787 12.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236 0.4189 ( 1097 PWs) bands (ev): -4.7048 -4.7030 -1.9501 -1.9323 2.4577 2.5506 2.9062 2.9912 5.6492 5.7224 7.5332 7.5446 10.2206 10.2436 10.9915 11.0097 12.3716 12.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236 0.5976 ( 1105 PWs) bands (ev): -4.4267 -4.4242 -1.7945 -1.7598 1.4433 1.5510 2.2553 2.3452 5.4461 5.5026 8.0053 8.0357 11.4915 11.5237 12.2436 12.2774 12.5655 12.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236-0.4747 ( 1100 PWs) bands (ev): -4.6020 -4.6003 -1.4328 -1.4041 1.4866 1.5753 2.4214 2.5041 4.4606 4.5047 9.1918 9.2639 10.2787 10.3164 12.2781 12.3178 12.5915 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236-0.2959 ( 1102 PWs) bands (ev): -5.0294 -5.0276 -1.1311 -1.1278 2.3976 2.4086 3.3195 3.3302 3.6923 3.6957 9.4900 9.4926 10.5203 10.5274 11.1050 11.1216 11.3412 11.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4236-0.1172 ( 1098 PWs) bands (ev): -5.3521 -5.3505 -1.0904 -1.0729 2.8154 2.9541 3.8471 3.9948 4.9385 4.9923 8.4283 8.4699 9.2858 9.2915 10.5909 10.5970 11.7220 11.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.0000 ( 1109 PWs) bands (ev): -6.0911 -6.0898 -0.0429 -0.0262 3.7083 3.8068 5.1462 5.2168 6.0613 6.1105 7.7201 7.9125 7.9432 8.0993 10.4514 10.4636 11.7184 11.7285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.1787 ( 1109 PWs) bands (ev): -5.8954 -5.8939 -0.3369 -0.3279 3.8274 3.9213 4.3417 4.3467 5.3364 5.4360 7.9818 8.0021 9.4798 9.4937 9.8502 9.8540 11.1620 11.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.3574 ( 1098 PWs) bands (ev): -5.3521 -5.3505 -1.0904 -1.0729 2.8154 2.9541 3.8471 3.9948 4.9385 4.9923 8.4283 8.4699 9.2858 9.2915 10.5909 10.5970 11.7220 11.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558 0.5361 ( 1106 PWs) bands (ev): -4.6983 -4.6966 -1.9372 -1.9122 2.2424 2.4460 3.0345 3.2447 5.4789 5.5367 7.4993 7.5149 10.3467 10.4009 11.1864 11.2408 12.4114 12.4246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558-0.5361 ( 1106 PWs) bands (ev): -4.6983 -4.6966 -1.9372 -1.9122 2.2424 2.4460 3.0345 3.2447 5.4789 5.5367 7.4993 7.5149 10.3467 10.4009 11.1864 11.2408 12.4114 12.4246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558-0.3574 ( 1098 PWs) bands (ev): -5.3521 -5.3505 -1.0904 -1.0729 2.8154 2.9541 3.8471 3.9948 4.9385 4.9923 8.4283 8.4699 9.2858 9.2915 10.5909 10.5970 11.7220 11.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2558-0.1787 ( 1109 PWs) bands (ev): -5.8954 -5.8939 -0.3369 -0.3279 3.8274 3.9213 4.3417 4.3467 5.3364 5.4360 7.9818 8.0021 9.4798 9.4937 9.8502 9.8540 11.1620 11.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761-0.1230 ( 1105 PWs) bands (ev): -5.8317 -5.8303 -0.8112 -0.8036 4.4378 4.5353 5.0372 5.0493 5.9149 5.9539 7.7667 7.9493 8.0989 8.1784 8.2819 8.3380 12.7546 12.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761 0.0557 ( 1094 PWs) bands (ev): -5.9129 -5.9115 -0.3243 -0.3065 3.6861 3.8513 4.2777 4.3302 5.4935 5.6326 8.0549 8.0740 9.4608 9.6609 9.8928 10.0739 11.1064 11.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761 0.2344 ( 1098 PWs) bands (ev): -5.6232 -5.6216 -0.3364 -0.3152 2.9687 3.2630 3.5210 3.6871 3.9983 4.1168 9.4376 9.4395 9.8883 9.8898 11.0179 11.0233 11.5924 11.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761 0.4132 ( 1100 PWs) bands (ev): -5.0513 -5.0498 -1.0897 -1.0652 2.2398 2.4105 3.1545 3.3916 3.6840 3.8288 9.6490 9.7757 10.5721 10.7258 10.9930 11.0675 11.3490 11.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761-0.6591 ( 1103 PWs) bands (ev): -4.5438 -4.5418 -1.9113 -1.8826 1.7107 1.8083 3.4707 3.6329 4.1097 4.2278 9.2414 9.3995 9.8216 9.9338 11.7290 11.7451 12.1604 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761-0.4804 ( 1113 PWs) bands (ev): -4.7691 -4.7673 -1.9055 -1.8811 1.9900 2.0761 4.2048 4.3391 4.9226 5.0325 8.0784 8.1689 8.7026 8.7641 11.9151 11.9375 13.3153 13.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1761-0.3017 ( 1104 PWs) bands (ev): -5.3954 -5.3938 -1.3900 -1.3768 3.2094 3.3010 5.0400 5.1258 5.9779 6.0764 7.2089 7.2197 7.5615 7.5809 10.2973 10.3255 12.6172 12.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083-0.1845 ( 1094 PWs) bands (ev): -5.9129 -5.9115 -0.3243 -0.3065 3.6861 3.8513 4.2777 4.3302 5.4935 5.6326 8.0549 8.0740 9.4608 9.6609 9.8928 10.0739 11.1064 11.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083-0.0058 ( 1093 PWs) bands (ev): -6.1294 -6.1285 -0.0693 -0.0536 3.6580 3.7481 5.2673 5.2991 6.3138 6.3509 7.8609 7.8857 8.0680 8.0754 10.4645 10.4816 12.0421 12.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083 0.1729 ( 1095 PWs) bands (ev): -5.9533 -5.9523 -0.3680 -0.3531 3.7991 3.9687 4.3222 4.3507 5.5915 5.7653 8.1024 8.1054 9.6089 9.6667 9.9532 9.9609 11.3135 11.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083 0.3517 ( 1101 PWs) bands (ev): -5.4234 -5.4221 -1.0597 -1.0400 2.7634 2.8988 3.7966 3.9668 5.1818 5.3431 8.5008 8.5584 9.4660 9.5613 10.7191 10.7361 11.7368 11.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083-0.7206 ( 1104 PWs) bands (ev): -4.7577 -4.7570 -1.8964 -1.8773 2.3563 2.4645 2.9472 3.0561 5.7262 5.8308 7.5865 7.6042 10.3755 10.4397 11.0733 11.0987 12.4446 12.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083-0.5419 ( 1097 PWs) bands (ev): -4.7048 -4.7030 -1.9501 -1.9323 2.4577 2.5506 2.9062 2.9912 5.6492 5.7224 7.5332 7.5446 10.2206 10.2436 10.9915 11.0097 12.3716 12.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0083-0.3632 ( 1098 PWs) bands (ev): -5.3521 -5.3505 -1.0904 -1.0729 2.8154 2.9541 3.8471 3.9948 4.9385 4.9923 8.4283 8.4699 9.2858 9.2915 10.5909 10.5970 11.7220 11.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595-0.2460 ( 1098 PWs) bands (ev): -5.6232 -5.6216 -0.3364 -0.3152 2.9687 3.2630 3.5210 3.6871 3.9983 4.1168 9.4376 9.4395 9.8883 9.8898 11.0179 11.0233 11.5924 11.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595-0.0673 ( 1095 PWs) bands (ev): -5.9533 -5.9523 -0.3680 -0.3531 3.7991 3.9687 4.3222 4.3507 5.5915 5.7653 8.1024 8.1054 9.6089 9.6667 9.9532 9.9609 11.3135 11.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595 0.1115 ( 1092 PWs) bands (ev): -5.9145 -5.9145 -0.8663 -0.8663 4.6772 4.6772 5.2622 5.2630 6.0270 6.0270 7.9142 7.9142 8.1901 8.1934 8.5251 8.5251 12.7567 12.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595 0.2902 ( 1093 PWs) bands (ev): -5.5152 -5.5143 -1.3808 -1.3694 3.2400 3.3277 5.1945 5.2336 6.3358 6.4216 7.3847 7.3946 7.6595 7.6696 10.4102 10.4481 12.8394 12.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595-0.7821 ( 1105 PWs) bands (ev): -4.8930 -4.8926 -1.8320 -1.8121 1.9505 2.0312 4.3565 4.3844 5.1989 5.2434 8.2547 8.2574 8.8626 8.8657 11.9369 11.9498 13.6065 13.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595-0.6034 ( 1103 PWs) bands (ev): -4.5766 -4.5749 -1.9153 -1.8963 1.7156 1.7817 3.6429 3.6696 4.2582 4.2846 9.3451 9.3522 9.7398 9.7410 11.6751 11.6938 11.9827 11.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1595-0.4247 ( 1102 PWs) bands (ev): -5.0294 -5.0276 -1.1311 -1.1278 2.3976 2.4086 3.3195 3.3302 3.6923 3.6957 9.4900 9.4926 10.5203 10.5274 11.1050 11.1216 11.3412 11.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273-0.3075 ( 1100 PWs) bands (ev): -5.0513 -5.0498 -1.0897 -1.0652 2.2398 2.4105 3.1545 3.3916 3.6840 3.8288 9.6490 9.7757 10.5721 10.7258 10.9930 11.0675 11.3490 11.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273-0.1288 ( 1101 PWs) bands (ev): -5.4234 -5.4221 -1.0597 -1.0400 2.7634 2.8988 3.7966 3.9668 5.1818 5.3431 8.5008 8.5584 9.4660 9.5613 10.7191 10.7361 11.7368 11.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273 0.0500 ( 1093 PWs) bands (ev): -5.5152 -5.5143 -1.3808 -1.3694 3.2400 3.3277 5.1945 5.2336 6.3358 6.4216 7.3847 7.3946 7.6595 7.6696 10.4102 10.4481 12.8393 12.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273 0.2287 ( 1095 PWs) bands (ev): -5.2936 -5.2927 -1.7269 -1.7169 3.6844 3.9105 4.2615 4.3562 5.1350 5.2907 8.4921 8.6180 8.7334 8.8055 9.3918 9.4967 12.2601 12.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273-0.8436 ( 1095 PWs) bands (ev): -4.8548 -4.8541 -1.8641 -1.8447 2.3260 2.5200 3.0391 3.2355 5.8329 5.9514 7.6042 7.6180 10.4622 10.5559 11.1744 11.2657 12.4691 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273-0.6649 ( 1106 PWs) bands (ev): -4.4931 -4.4918 -1.7568 -1.7266 1.4309 1.5335 2.3182 2.4029 5.5878 5.6560 8.0279 8.0508 11.2444 11.2835 12.4329 12.4738 12.6244 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3273-0.4862 ( 1100 PWs) bands (ev): -4.6020 -4.6003 -1.4328 -1.4041 1.4866 1.5753 2.4214 2.5041 4.4606 4.5047 9.1918 9.2639 10.2787 10.3164 12.2781 12.3178 12.5915 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795 0.0615 ( 1103 PWs) bands (ev): -4.5438 -4.5418 -1.9113 -1.8826 1.7107 1.8083 3.4707 3.6329 4.1097 4.2278 9.2414 9.3995 9.8216 9.9338 11.7290 11.7451 12.1604 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795 0.2402 ( 1104 PWs) bands (ev): -4.7577 -4.7570 -1.8964 -1.8773 2.3563 2.4645 2.9472 3.0561 5.7262 5.8308 7.5865 7.6042 10.3755 10.4397 11.0733 11.0987 12.4446 12.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795 0.4189 ( 1105 PWs) bands (ev): -4.8930 -4.8926 -1.8320 -1.8121 1.9505 2.0312 4.3565 4.3844 5.1989 5.2434 8.2547 8.2574 8.8626 8.8657 11.9369 11.9498 13.6065 13.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795 0.5976 ( 1095 PWs) bands (ev): -4.8548 -4.8541 -1.8641 -1.8447 2.3260 2.5200 3.0391 3.2355 5.8329 5.9514 7.6042 7.6180 10.4622 10.5559 11.1744 11.2657 12.4691 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795-0.4747 ( 1098 PWs) bands (ev): -4.6802 -4.6800 -1.8459 -1.8215 1.6990 1.8033 3.6822 3.7236 4.3262 4.3749 9.4298 9.4377 9.8865 9.8964 11.7779 11.7892 12.1954 12.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795-0.2959 ( 1106 PWs) bands (ev): -4.4931 -4.4918 -1.7568 -1.7266 1.4309 1.5335 2.3182 2.4029 5.5878 5.6560 8.0279 8.0508 11.2444 11.2835 12.4329 12.4737 12.6245 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6795-0.1172 ( 1105 PWs) bands (ev): -4.4267 -4.4242 -1.7945 -1.7598 1.4433 1.5510 2.2553 2.3452 5.4461 5.5026 8.0053 8.0357 11.4915 11.5237 12.2436 12.2773 12.5656 12.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117 0.0000 ( 1113 PWs) bands (ev): -4.7691 -4.7673 -1.9055 -1.8811 1.9900 2.0761 4.2048 4.3391 4.9226 5.0325 8.0784 8.1689 8.7026 8.7641 11.9151 11.9375 13.3153 13.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117 0.1787 ( 1097 PWs) bands (ev): -4.7048 -4.7030 -1.9501 -1.9323 2.4577 2.5506 2.9062 2.9912 5.6492 5.7224 7.5332 7.5446 10.2206 10.2436 10.9915 11.0097 12.3716 12.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117 0.3574 ( 1103 PWs) bands (ev): -4.5766 -4.5749 -1.9153 -1.8963 1.7156 1.7817 3.6429 3.6696 4.2582 4.2846 9.3451 9.3522 9.7398 9.7410 11.6751 11.6938 11.9827 11.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117 0.5361 ( 1106 PWs) bands (ev): -4.4931 -4.4918 -1.7568 -1.7266 1.4309 1.5335 2.3182 2.4029 5.5878 5.6560 8.0279 8.0508 11.2444 11.2835 12.4329 12.4737 12.6244 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117-0.5361 ( 1106 PWs) bands (ev): -4.4931 -4.4918 -1.7568 -1.7266 1.4309 1.5335 2.3182 2.4029 5.5878 5.6560 8.0279 8.0508 11.2444 11.2835 12.4329 12.4737 12.6244 12.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117-0.3574 ( 1103 PWs) bands (ev): -4.5766 -4.5749 -1.9153 -1.8963 1.7156 1.7817 3.6429 3.6696 4.2582 4.2846 9.3451 9.3522 9.7398 9.7410 11.6751 11.6938 11.9827 11.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5117-0.1787 ( 1097 PWs) bands (ev): -4.7048 -4.7030 -1.9501 -1.9323 2.4577 2.5506 2.9062 2.9912 5.6492 5.7224 7.5332 7.5446 10.2206 10.2436 10.9915 11.0097 12.3716 12.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439-0.0615 ( 1104 PWs) bands (ev): -5.3954 -5.3938 -1.3900 -1.3768 3.2094 3.3010 5.0400 5.1258 5.9779 6.0764 7.2089 7.2197 7.5615 7.5809 10.2973 10.3255 12.6172 12.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439 0.1172 ( 1098 PWs) bands (ev): -5.3521 -5.3505 -1.0904 -1.0729 2.8154 2.9541 3.8471 3.9948 4.9385 4.9923 8.4283 8.4699 9.2858 9.2915 10.5909 10.5970 11.7220 11.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439 0.2959 ( 1102 PWs) bands (ev): -5.0294 -5.0276 -1.1311 -1.1278 2.3976 2.4086 3.3195 3.3302 3.6923 3.6957 9.4900 9.4926 10.5203 10.5274 11.1050 11.1216 11.3412 11.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439 0.4747 ( 1100 PWs) bands (ev): -4.6020 -4.6003 -1.4328 -1.4041 1.4866 1.5753 2.4214 2.5041 4.4606 4.5047 9.1918 9.2639 10.2787 10.3164 12.2781 12.3178 12.5915 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439-0.5976 ( 1105 PWs) bands (ev): -4.4267 -4.4242 -1.7945 -1.7598 1.4433 1.5510 2.2553 2.3452 5.4461 5.5026 8.0053 8.0357 11.4915 11.5237 12.2436 12.2773 12.5655 12.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439-0.4189 ( 1097 PWs) bands (ev): -4.7048 -4.7030 -1.9501 -1.9323 2.4577 2.5506 2.9062 2.9912 5.6492 5.7224 7.5332 7.5446 10.2206 10.2436 10.9915 11.0097 12.3716 12.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3439-0.2402 ( 1097 PWs) bands (ev): -5.1381 -5.1364 -1.7711 -1.7681 3.7959 3.8057 4.2329 4.2431 4.8709 4.8717 8.4593 8.5015 8.6765 8.6857 8.9193 8.9536 12.0787 12.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641-0.1845 ( 1105 PWs) bands (ev): -5.0305 -5.0295 -2.2536 -2.2523 4.5731 4.6108 5.1417 5.1428 6.3236 6.3489 7.0111 7.0965 7.2528 7.3334 7.3788 7.3852 14.6025 14.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641-0.0058 ( 1110 PWs) bands (ev): -5.1601 -5.1589 -1.7363 -1.7235 3.5551 3.8602 3.9776 4.2907 4.9312 5.0757 8.4039 8.5372 8.6380 8.7227 9.1133 9.2303 12.3719 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641 0.1729 ( 1100 PWs) bands (ev): -5.0513 -5.0498 -1.0897 -1.0652 2.2398 2.4105 3.1545 3.3916 3.6840 3.8288 9.6490 9.7757 10.5721 10.7258 10.9930 11.0675 11.3490 11.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641 0.3517 ( 1094 PWs) bands (ev): -4.7728 -4.7718 -0.8069 -0.7912 1.3182 1.3822 2.8115 2.8665 3.2204 3.2253 8.9281 8.9282 11.6944 11.7051 12.3276 12.3367 13.1289 13.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641-0.7206 ( 1105 PWs) bands (ev): -4.5415 -4.5404 -1.1976 -1.1599 0.9928 1.0760 2.8862 3.0430 3.3606 3.4798 9.4985 9.5716 11.1384 11.1614 11.5791 11.5997 13.5611 13.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641-0.5419 ( 1103 PWs) bands (ev): -4.5438 -4.5418 -1.9113 -1.8826 1.7107 1.8083 3.4707 3.6329 4.1097 4.2278 9.2414 9.3995 9.8216 9.9338 11.7290 11.7451 12.1604 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2641-0.3632 ( 1107 PWs) bands (ev): -4.7568 -4.7556 -2.3523 -2.3398 3.2570 3.3867 4.4028 4.5820 5.2635 5.3869 7.6030 7.6758 8.0413 8.0861 9.5790 9.6317 14.4137 14.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963-0.2460 ( 1110 PWs) bands (ev): -5.1601 -5.1589 -1.7363 -1.7235 3.5551 3.8602 3.9776 4.2907 4.9312 5.0757 8.4039 8.5372 8.6380 8.7227 9.1133 9.2303 12.3719 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963-0.0673 ( 1109 PWs) bands (ev): -5.4457 -5.4446 -1.3540 -1.3413 3.0922 3.1690 5.0769 5.1050 6.2901 6.3423 7.4004 7.4117 7.5738 7.5750 10.2350 10.2437 12.8424 12.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963 0.1115 ( 1101 PWs) bands (ev): -5.4234 -5.4221 -1.0597 -1.0400 2.7634 2.8988 3.7966 3.9668 5.1818 5.3431 8.5008 8.5584 9.4660 9.5613 10.7191 10.7361 11.7368 11.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963 0.2902 ( 1086 PWs) bands (ev): -5.1070 -5.1056 -1.0808 -1.0544 2.1874 2.3716 3.3385 3.4510 3.8209 3.8764 9.6252 9.6387 10.6257 10.6397 11.2128 11.3053 11.5324 11.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963-0.7821 ( 1105 PWs) bands (ev): -4.6538 -4.6531 -1.3827 -1.3500 1.4558 1.5700 2.4034 2.4898 4.5393 4.6023 9.2960 9.3719 10.3437 10.3887 12.2642 12.3207 12.6639 12.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963-0.6034 ( 1105 PWs) bands (ev): -4.4267 -4.4242 -1.7945 -1.7598 1.4433 1.5510 2.2553 2.3452 5.4461 5.5026 8.0053 8.0357 11.4915 11.5237 12.2436 12.2773 12.5656 12.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0963-0.4247 ( 1106 PWs) bands (ev): -4.6983 -4.6966 -1.9372 -1.9122 2.2424 2.4460 3.0345 3.2447 5.4789 5.5367 7.4993 7.5149 10.3467 10.4009 11.1864 11.2408 12.4115 12.4247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715-0.3075 ( 1100 PWs) bands (ev): -5.0513 -5.0498 -1.0897 -1.0652 2.2398 2.4105 3.1545 3.3916 3.6840 3.8288 9.6490 9.7757 10.5721 10.7258 10.9930 11.0675 11.3490 11.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715-0.1288 ( 1101 PWs) bands (ev): -5.4234 -5.4221 -1.0597 -1.0400 2.7634 2.8988 3.7966 3.9668 5.1818 5.3431 8.5008 8.5584 9.4660 9.5613 10.7191 10.7361 11.7368 11.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715 0.0500 ( 1093 PWs) bands (ev): -5.5152 -5.5143 -1.3808 -1.3694 3.2400 3.3277 5.1945 5.2336 6.3358 6.4216 7.3847 7.3946 7.6595 7.6696 10.4102 10.4481 12.8393 12.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715 0.2287 ( 1095 PWs) bands (ev): -5.2936 -5.2927 -1.7269 -1.7169 3.6844 3.9105 4.2615 4.3562 5.1350 5.2907 8.4921 8.6180 8.7334 8.8055 9.3918 9.4967 12.2601 12.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715-0.8436 ( 1095 PWs) bands (ev): -4.8548 -4.8541 -1.8641 -1.8447 2.3260 2.5200 3.0391 3.2355 5.8329 5.9514 7.6042 7.6180 10.4622 10.5559 11.1744 11.2657 12.4691 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715-0.6649 ( 1106 PWs) bands (ev): -4.4931 -4.4918 -1.7568 -1.7266 1.4309 1.5335 2.3182 2.4029 5.5878 5.6560 8.0279 8.0508 11.2444 11.2835 12.4329 12.4737 12.6244 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0715-0.4862 ( 1100 PWs) bands (ev): -4.6020 -4.6003 -1.4328 -1.4041 1.4866 1.5753 2.4214 2.5041 4.4606 4.5047 9.1918 9.2639 10.2787 10.3164 12.2781 12.3178 12.5915 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393-0.3690 ( 1094 PWs) bands (ev): -4.7728 -4.7718 -0.8069 -0.7912 1.3182 1.3822 2.8115 2.8665 3.2204 3.2253 8.9281 8.9282 11.6944 11.7051 12.3276 12.3367 13.1289 13.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393-0.1903 ( 1086 PWs) bands (ev): -5.1070 -5.1056 -1.0808 -1.0544 2.1874 2.3716 3.3385 3.4510 3.8209 3.8764 9.6252 9.6387 10.6257 10.6397 11.2128 11.3053 11.5324 11.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393-0.0115 ( 1095 PWs) bands (ev): -5.2936 -5.2927 -1.7269 -1.7169 3.6844 3.9105 4.2615 4.3562 5.1350 5.2907 8.4921 8.6180 8.7334 8.8055 9.3918 9.4967 12.2601 12.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393 0.1672 ( 1086 PWs) bands (ev): -5.2329 -5.2329 -2.2000 -2.2000 4.8255 4.8255 5.4403 5.4408 6.3989 6.3989 7.1670 7.1670 7.3382 7.3395 7.7796 7.7796 14.4418 14.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393-0.9051 ( 1094 PWs) bands (ev): -4.9764 -4.9757 -2.2585 -2.2492 3.3396 3.4613 4.6432 4.6969 5.5668 5.6598 7.8115 7.8147 8.2272 8.2470 9.7797 9.8517 14.0039 14.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393-0.7264 ( 1098 PWs) bands (ev): -4.6802 -4.6800 -1.8459 -1.8215 1.6990 1.8033 3.6822 3.7236 4.3262 4.3749 9.4298 9.4377 9.8865 9.8964 11.7779 11.7892 12.1954 12.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2393-0.5477 ( 1106 PWs) bands (ev): -4.5652 -4.5645 -1.2007 -1.1686 0.9834 1.0665 3.0386 3.0857 3.4382 3.4467 9.3795 9.3799 11.0650 11.0662 11.8584 11.8615 13.5542 13.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675 0.0000 ( 1105 PWs) bands (ev): -4.5415 -4.5404 -1.1976 -1.1599 0.9928 1.0760 2.8862 3.0430 3.3606 3.4798 9.4985 9.5716 11.1384 11.1614 11.5791 11.5997 13.5611 13.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675 0.1787 ( 1105 PWs) bands (ev): -4.6538 -4.6531 -1.3827 -1.3500 1.4558 1.5700 2.4034 2.4898 4.5393 4.6023 9.2960 9.3719 10.3437 10.3887 12.2642 12.3207 12.6638 12.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675 0.3574 ( 1095 PWs) bands (ev): -4.8548 -4.8541 -1.8641 -1.8447 2.3260 2.5200 3.0391 3.2355 5.8329 5.9514 7.6042 7.6180 10.4622 10.5559 11.1744 11.2657 12.4691 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675 0.5361 ( 1094 PWs) bands (ev): -4.9764 -4.9757 -2.2585 -2.2492 3.3396 3.4613 4.6432 4.6969 5.5668 5.6598 7.8115 7.8147 8.2272 8.2470 9.7797 9.8517 14.0038 14.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675-0.5361 ( 1094 PWs) bands (ev): -4.9764 -4.9757 -2.2585 -2.2492 3.3396 3.4613 4.6432 4.6969 5.5668 5.6598 7.8115 7.8147 8.2272 8.2470 9.7797 9.8517 14.0039 14.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675-0.3574 ( 1095 PWs) bands (ev): -4.8548 -4.8541 -1.8641 -1.8447 2.3260 2.5200 3.0391 3.2355 5.8329 5.9514 7.6042 7.6180 10.4622 10.5559 11.1744 11.2657 12.4691 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7675-0.1787 ( 1105 PWs) bands (ev): -4.6538 -4.6531 -1.3827 -1.3500 1.4558 1.5700 2.4034 2.4898 4.5393 4.6023 9.2960 9.3719 10.3437 10.3887 12.2642 12.3207 12.6639 12.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997-0.0615 ( 1103 PWs) bands (ev): -4.5438 -4.5418 -1.9113 -1.8826 1.7107 1.8083 3.4707 3.6329 4.1097 4.2278 9.2414 9.3995 9.8216 9.9338 11.7290 11.7451 12.1604 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997 0.1172 ( 1105 PWs) bands (ev): -4.4267 -4.4242 -1.7945 -1.7598 1.4433 1.5510 2.2553 2.3452 5.4461 5.5026 8.0053 8.0357 11.4915 11.5237 12.2435 12.2773 12.5655 12.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997 0.2959 ( 1106 PWs) bands (ev): -4.4931 -4.4918 -1.7568 -1.7266 1.4309 1.5335 2.3182 2.4029 5.5878 5.6560 8.0279 8.0508 11.2444 11.2835 12.4329 12.4738 12.6244 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997 0.4747 ( 1098 PWs) bands (ev): -4.6802 -4.6800 -1.8459 -1.8215 1.6990 1.8033 3.6822 3.7236 4.3262 4.3749 9.4298 9.4377 9.8865 9.8964 11.7779 11.7892 12.1954 12.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997-0.5976 ( 1095 PWs) bands (ev): -4.8548 -4.8541 -1.8641 -1.8447 2.3260 2.5200 3.0391 3.2355 5.8329 5.9514 7.6042 7.6180 10.4622 10.5559 11.1744 11.2657 12.4692 12.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997-0.4189 ( 1105 PWs) bands (ev): -4.8930 -4.8926 -1.8320 -1.8121 1.9505 2.0312 4.3565 4.3844 5.1989 5.2434 8.2547 8.2574 8.8626 8.8657 11.9369 11.9498 13.6066 13.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5997-0.2402 ( 1104 PWs) bands (ev): -4.7577 -4.7570 -1.8964 -1.8773 2.3563 2.4645 2.9472 3.0561 5.7262 5.8308 7.5865 7.6042 10.3755 10.4397 11.0733 11.0987 12.4446 12.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319-0.1230 ( 1107 PWs) bands (ev): -4.7568 -4.7556 -2.3523 -2.3398 3.2570 3.3867 4.4028 4.5820 5.2635 5.3869 7.6030 7.6758 8.0413 8.0861 9.5790 9.6317 14.4136 14.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319 0.0557 ( 1106 PWs) bands (ev): -4.6983 -4.6966 -1.9372 -1.9122 2.2424 2.4460 3.0345 3.2447 5.4789 5.5367 7.4993 7.5149 10.3467 10.4009 11.1864 11.2408 12.4115 12.4246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319 0.2344 ( 1100 PWs) bands (ev): -4.6020 -4.6003 -1.4328 -1.4041 1.4866 1.5753 2.4214 2.5041 4.4606 4.5047 9.1918 9.2639 10.2787 10.3164 12.2781 12.3178 12.5915 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319 0.4132 ( 1106 PWs) bands (ev): -4.5652 -4.5645 -1.2007 -1.1686 0.9834 1.0665 3.0386 3.0857 3.4382 3.4467 9.3795 9.3799 11.0650 11.0662 11.8584 11.8615 13.5542 13.5607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319-0.6591 ( 1105 PWs) bands (ev): -4.6538 -4.6531 -1.3827 -1.3500 1.4558 1.5700 2.4034 2.4898 4.5393 4.6023 9.2960 9.3719 10.3437 10.3887 12.2642 12.3207 12.6639 12.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319-0.4804 ( 1104 PWs) bands (ev): -4.7577 -4.7570 -1.8964 -1.8773 2.3563 2.4645 2.9472 3.0561 5.7262 5.8308 7.5865 7.6042 10.3755 10.4397 11.0733 11.0987 12.4446 12.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4319-0.3017 ( 1103 PWs) bands (ev): -4.7826 -4.7820 -2.3355 -2.3273 3.2310 3.2949 4.5037 4.5315 5.4336 5.4695 7.7797 7.7867 8.1053 8.1062 9.3669 9.3707 14.1331 14.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7209 ev ! total energy = -40.35086223 Ry Harris-Foulkes estimate = -40.35086223 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.31842467 Ry hartree contribution = 1.15725418 Ry xc contribution = -23.14078845 Ry ewald contribution = -25.68575263 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file GeTe.save init_run : 5.87s CPU 22.64s WALL ( 1 calls) electrons : 44.53s CPU 48.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 4.25s WALL ( 1 calls) potinit : 0.46s CPU 2.29s WALL ( 1 calls) Called by electrons: c_bands : 37.31s CPU 38.17s WALL ( 8 calls) sum_band : 6.06s CPU 6.83s WALL ( 8 calls) v_of_rho : 0.24s CPU 1.38s WALL ( 8 calls) v_h : 0.07s CPU 0.13s WALL ( 8 calls) v_xc : 0.16s CPU 0.81s WALL ( 8 calls) newd : 0.57s CPU 0.90s WALL ( 8 calls) mix_rho : 0.43s CPU 1.39s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.37s WALL ( 2924 calls) cegterg : 35.35s CPU 35.57s WALL ( 1376 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.63s WALL ( 1376 calls) addusdens : 0.12s CPU 0.20s WALL ( 8 calls) Called by *egterg: h_psi : 24.11s CPU 25.43s WALL ( 4770 calls) s_psi : 1.03s CPU 1.58s WALL ( 4770 calls) g_psi : 0.02s CPU 0.03s WALL ( 3222 calls) cdiaghg : 5.10s CPU 5.79s WALL ( 4426 calls) cegterg:over : 2.34s CPU 1.64s WALL ( 3222 calls) cegterg:upda : 0.10s CPU 0.18s WALL ( 3222 calls) cegterg:last : 0.05s CPU 0.09s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 20.21s CPU 21.68s WALL ( 4770 calls) h_psi:vnl : 3.88s CPU 3.50s WALL ( 4770 calls) add_vuspsi : 0.36s CPU 1.09s WALL ( 4770 calls) General routines calbec : 4.46s CPU 3.04s WALL ( 6146 calls) fft : 0.81s CPU 2.48s WALL ( 242 calls) ffts : 0.12s CPU 0.34s WALL ( 64 calls) fftw : 23.39s CPU 24.79s WALL ( 297052 calls) interpolate : 0.25s CPU 0.50s WALL ( 64 calls) Parallel routines fft_scatter : 17.35s CPU 17.93s WALL ( 297358 calls) PWSCF : 0m58.85s CPU 1m49.40s WALL This run was terminated on: 11: 3:23 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=