Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 32 14 4 717 208 39 Max 33 15 5 720 227 43 Sum 1173 521 173 25877 7769 1489 bravais-lattice index = 14 lattice parameter (alat) = 8.5163 a.u. unit-cell volume = 407.6405 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 242.0000 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)= 8.516258 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.543057 celldm(5)= 0.543057 celldm(6)= 0.543057 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.543057 0.839696 0.000000 ) a(3) = ( 0.543057 0.295519 0.785975 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.646731 -0.447770 ) b(2) = ( 0.000000 1.190908 -0.447770 ) b(3) = ( 0.000000 0.000000 1.272304 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Sb 5.00 121.76000 Sb( 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 0.1817578), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3635156), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5452733), wk = 0.0058309 k( 5) = ( 0.0000000 0.1701297 -0.0639671), wk = 0.0058309 k( 6) = ( 0.0000000 0.1701297 0.1177907), wk = 0.0058309 k( 7) = ( 0.0000000 0.1701297 0.2995485), wk = 0.0058309 k( 8) = ( 0.0000000 0.1701297 0.4813062), wk = 0.0058309 k( 9) = ( 0.0000000 0.1701297 -0.6092404), wk = 0.0058309 k( 10) = ( 0.0000000 0.1701297 -0.4274826), wk = 0.0058309 k( 11) = ( 0.0000000 0.1701297 -0.2457249), wk = 0.0058309 k( 12) = ( 0.0000000 0.3402593 -0.1279342), wk = 0.0058309 k( 13) = ( 0.0000000 0.3402593 0.0538236), wk = 0.0058309 k( 14) = ( 0.0000000 0.3402593 0.2355814), wk = 0.0058309 k( 15) = ( 0.0000000 0.3402593 0.4173392), wk = 0.0058309 k( 16) = ( 0.0000000 0.3402593 -0.6732075), wk = 0.0058309 k( 17) = ( 0.0000000 0.3402593 -0.4914497), wk = 0.0058309 k( 18) = ( 0.0000000 0.3402593 -0.3096919), wk = 0.0058309 k( 19) = ( 0.0000000 0.5103890 -0.1919013), wk = 0.0058309 k( 20) = ( 0.0000000 0.5103890 -0.0101435), wk = 0.0058309 k( 21) = ( 0.0000000 0.5103890 0.1716143), wk = 0.0058309 k( 22) = ( 0.0000000 0.5103890 0.3533721), wk = 0.0058309 k( 23) = ( 0.0000000 0.5103890 -0.7371746), wk = 0.0058309 k( 24) = ( 0.0000000 0.5103890 -0.5554168), wk = 0.0058309 k( 25) = ( 0.0000000 0.5103890 -0.3736590), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0923901 -0.0639671), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0923901 0.1177907), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0923901 0.2995485), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0923901 0.4813062), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0923901 -0.6092404), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0923901 -0.4274826), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0923901 -0.2457249), wk = 0.0058309 k( 33) = ( 0.1428571 0.0777395 -0.1279342), wk = 0.0058309 k( 34) = ( 0.1428571 0.0777395 0.0538236), wk = 0.0058309 k( 35) = ( 0.1428571 0.0777395 0.2355814), wk = 0.0058309 k( 36) = ( 0.1428571 0.0777395 0.4173392), wk = 0.0058309 k( 37) = ( 0.1428571 0.0777395 -0.6732075), wk = 0.0058309 k( 38) = ( 0.1428571 0.0777395 -0.4914497), wk = 0.0058309 k( 39) = ( 0.1428571 0.0777395 -0.3096919), wk = 0.0058309 k( 40) = ( 0.1428571 0.2478692 -0.1919013), wk = 0.0058309 k( 41) = ( 0.1428571 0.2478692 -0.0101435), wk = 0.0058309 k( 42) = ( 0.1428571 0.2478692 0.1716143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2478692 0.3533721), wk = 0.0058309 k( 44) = ( 0.1428571 0.2478692 -0.7371746), wk = 0.0058309 k( 45) = ( 0.1428571 0.2478692 -0.5554168), wk = 0.0058309 k( 46) = ( 0.1428571 0.2478692 -0.3736590), wk = 0.0058309 k( 47) = ( 0.1428571 0.4179988 -0.2558683), wk = 0.0058309 k( 48) = ( 0.1428571 0.4179988 -0.0741106), wk = 0.0058309 k( 49) = ( 0.1428571 0.4179988 0.1076472), wk = 0.0058309 k( 50) = ( 0.1428571 0.4179988 0.2894050), wk = 0.0058309 k( 51) = ( 0.1428571 0.4179988 -0.8011417), wk = 0.0058309 k( 52) = ( 0.1428571 0.4179988 -0.6193839), wk = 0.0058309 k( 53) = ( 0.1428571 0.4179988 -0.4376261), wk = 0.0058309 k( 54) = ( 0.1428571 -0.6027791 0.1279342), wk = 0.0058309 k( 55) = ( 0.1428571 -0.6027791 0.3096919), wk = 0.0058309 k( 56) = ( 0.1428571 -0.6027791 0.4914497), wk = 0.0058309 k( 57) = ( 0.1428571 -0.6027791 0.6732075), wk = 0.0058309 k( 58) = ( 0.1428571 -0.6027791 -0.4173392), wk = 0.0058309 k( 59) = ( 0.1428571 -0.6027791 -0.2355814), wk = 0.0058309 k( 60) = ( 0.1428571 -0.6027791 -0.0538236), wk = 0.0058309 k( 61) = ( 0.1428571 -0.4326495 0.0639671), wk = 0.0058309 k( 62) = ( 0.1428571 -0.4326495 0.2457249), wk = 0.0058309 k( 63) = ( 0.1428571 -0.4326495 0.4274826), wk = 0.0058309 k( 64) = ( 0.1428571 -0.4326495 0.6092404), wk = 0.0058309 k( 65) = ( 0.1428571 -0.4326495 -0.4813062), wk = 0.0058309 k( 66) = ( 0.1428571 -0.4326495 -0.2995485), wk = 0.0058309 k( 67) = ( 0.1428571 -0.4326495 -0.1177907), wk = 0.0058309 k( 68) = ( 0.1428571 -0.2625198 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.2625198 0.1817578), wk = 0.0058309 k( 70) = ( 0.1428571 -0.2625198 0.3635156), wk = 0.0058309 k( 71) = ( 0.1428571 -0.2625198 0.5452733), wk = 0.0058309 k( 72) = ( 0.1428571 -0.2625198 -0.5452733), wk = 0.0058309 k( 73) = ( 0.1428571 -0.2625198 -0.3635156), wk = 0.0058309 k( 74) = ( 0.1428571 -0.2625198 -0.1817578), wk = 0.0058309 k( 75) = ( 0.2857143 -0.1847803 -0.1279342), wk = 0.0058309 k( 76) = ( 0.2857143 -0.1847803 0.0538236), wk = 0.0058309 k( 77) = ( 0.2857143 -0.1847803 0.2355814), wk = 0.0058309 k( 78) = ( 0.2857143 -0.1847803 0.4173392), wk = 0.0058309 k( 79) = ( 0.2857143 -0.1847803 -0.6732075), wk = 0.0058309 k( 80) = ( 0.2857143 -0.1847803 -0.4914497), wk = 0.0058309 k( 81) = ( 0.2857143 -0.1847803 -0.3096919), wk = 0.0058309 k( 82) = ( 0.2857143 -0.0146506 -0.1919013), wk = 0.0058309 k( 83) = ( 0.2857143 -0.0146506 -0.0101435), wk = 0.0058309 k( 84) = ( 0.2857143 -0.0146506 0.1716143), wk = 0.0058309 k( 85) = ( 0.2857143 -0.0146506 0.3533721), wk = 0.0058309 k( 86) = ( 0.2857143 -0.0146506 -0.7371746), wk = 0.0058309 k( 87) = ( 0.2857143 -0.0146506 -0.5554168), wk = 0.0058309 k( 88) = ( 0.2857143 -0.0146506 -0.3736590), wk = 0.0058309 k( 89) = ( 0.2857143 0.1554790 -0.2558683), wk = 0.0058309 k( 90) = ( 0.2857143 0.1554790 -0.0741106), wk = 0.0058309 k( 91) = ( 0.2857143 0.1554790 0.1076472), wk = 0.0058309 k( 92) = ( 0.2857143 0.1554790 0.2894050), wk = 0.0058309 k( 93) = ( 0.2857143 0.1554790 -0.8011417), wk = 0.0058309 k( 94) = ( 0.2857143 0.1554790 -0.6193839), wk = 0.0058309 k( 95) = ( 0.2857143 0.1554790 -0.4376261), wk = 0.0058309 k( 96) = ( 0.2857143 0.3256087 -0.3198354), wk = 0.0058309 k( 97) = ( 0.2857143 0.3256087 -0.1380776), wk = 0.0058309 k( 98) = ( 0.2857143 0.3256087 0.0436801), wk = 0.0058309 k( 99) = ( 0.2857143 0.3256087 0.2254379), wk = 0.0058309 k( 100) = ( 0.2857143 0.3256087 -0.8651087), wk = 0.0058309 k( 101) = ( 0.2857143 0.3256087 -0.6833510), wk = 0.0058309 k( 102) = ( 0.2857143 0.3256087 -0.5015932), wk = 0.0058309 k( 103) = ( 0.2857143 -0.6951693 0.0639671), wk = 0.0058309 k( 104) = ( 0.2857143 -0.6951693 0.2457249), wk = 0.0058309 k( 105) = ( 0.2857143 -0.6951693 0.4274826), wk = 0.0058309 k( 106) = ( 0.2857143 -0.6951693 0.6092404), wk = 0.0058309 k( 107) = ( 0.2857143 -0.6951693 -0.4813062), wk = 0.0058309 k( 108) = ( 0.2857143 -0.6951693 -0.2995485), wk = 0.0058309 k( 109) = ( 0.2857143 -0.6951693 -0.1177907), wk = 0.0058309 k( 110) = ( 0.2857143 -0.5250396 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.5250396 0.1817578), wk = 0.0058309 k( 112) = ( 0.2857143 -0.5250396 0.3635156), wk = 0.0058309 k( 113) = ( 0.2857143 -0.5250396 0.5452733), wk = 0.0058309 k( 114) = ( 0.2857143 -0.5250396 -0.5452733), wk = 0.0058309 k( 115) = ( 0.2857143 -0.5250396 -0.3635156), wk = 0.0058309 k( 116) = ( 0.2857143 -0.5250396 -0.1817578), wk = 0.0058309 k( 117) = ( 0.2857143 -0.3549099 -0.0639671), wk = 0.0058309 k( 118) = ( 0.2857143 -0.3549099 0.1177907), wk = 0.0058309 k( 119) = ( 0.2857143 -0.3549099 0.2995485), wk = 0.0058309 k( 120) = ( 0.2857143 -0.3549099 0.4813062), wk = 0.0058309 k( 121) = ( 0.2857143 -0.3549099 -0.6092404), wk = 0.0058309 k( 122) = ( 0.2857143 -0.3549099 -0.4274826), wk = 0.0058309 k( 123) = ( 0.2857143 -0.3549099 -0.2457249), wk = 0.0058309 k( 124) = ( 0.4285714 -0.2771704 -0.1919013), wk = 0.0058309 k( 125) = ( 0.4285714 -0.2771704 -0.0101435), wk = 0.0058309 k( 126) = ( 0.4285714 -0.2771704 0.1716143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.2771704 0.3533721), wk = 0.0058309 k( 128) = ( 0.4285714 -0.2771704 -0.7371746), wk = 0.0058309 k( 129) = ( 0.4285714 -0.2771704 -0.5554168), wk = 0.0058309 k( 130) = ( 0.4285714 -0.2771704 -0.3736590), wk = 0.0058309 k( 131) = ( 0.4285714 -0.1070408 -0.2558683), wk = 0.0058309 k( 132) = ( 0.4285714 -0.1070408 -0.0741106), wk = 0.0058309 k( 133) = ( 0.4285714 -0.1070408 0.1076472), wk = 0.0058309 k( 134) = ( 0.4285714 -0.1070408 0.2894050), wk = 0.0058309 k( 135) = ( 0.4285714 -0.1070408 -0.8011417), wk = 0.0058309 k( 136) = ( 0.4285714 -0.1070408 -0.6193839), wk = 0.0058309 k( 137) = ( 0.4285714 -0.1070408 -0.4376261), wk = 0.0058309 k( 138) = ( 0.4285714 0.0630889 -0.3198354), wk = 0.0058309 k( 139) = ( 0.4285714 0.0630889 -0.1380776), wk = 0.0058309 k( 140) = ( 0.4285714 0.0630889 0.0436801), wk = 0.0058309 k( 141) = ( 0.4285714 0.0630889 0.2254379), wk = 0.0058309 k( 142) = ( 0.4285714 0.0630889 -0.8651087), wk = 0.0058309 k( 143) = ( 0.4285714 0.0630889 -0.6833510), wk = 0.0058309 k( 144) = ( 0.4285714 0.0630889 -0.5015932), wk = 0.0058309 k( 145) = ( 0.4285714 0.2332186 -0.3838025), wk = 0.0058309 k( 146) = ( 0.4285714 0.2332186 -0.2020447), wk = 0.0058309 k( 147) = ( 0.4285714 0.2332186 -0.0202870), wk = 0.0058309 k( 148) = ( 0.4285714 0.2332186 0.1614708), wk = 0.0058309 k( 149) = ( 0.4285714 0.2332186 -0.9290758), wk = 0.0058309 k( 150) = ( 0.4285714 0.2332186 -0.7473181), wk = 0.0058309 k( 151) = ( 0.4285714 0.2332186 -0.5655603), wk = 0.0058309 k( 152) = ( 0.4285714 -0.7875594 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.7875594 0.1817578), wk = 0.0058309 k( 154) = ( 0.4285714 -0.7875594 0.3635156), wk = 0.0058309 k( 155) = ( 0.4285714 -0.7875594 0.5452733), wk = 0.0058309 k( 156) = ( 0.4285714 -0.7875594 -0.5452733), wk = 0.0058309 k( 157) = ( 0.4285714 -0.7875594 -0.3635156), wk = 0.0058309 k( 158) = ( 0.4285714 -0.7875594 -0.1817578), wk = 0.0058309 k( 159) = ( 0.4285714 -0.6174297 -0.0639671), wk = 0.0058309 k( 160) = ( 0.4285714 -0.6174297 0.1177907), wk = 0.0058309 k( 161) = ( 0.4285714 -0.6174297 0.2995485), wk = 0.0058309 k( 162) = ( 0.4285714 -0.6174297 0.4813062), wk = 0.0058309 k( 163) = ( 0.4285714 -0.6174297 -0.6092404), wk = 0.0058309 k( 164) = ( 0.4285714 -0.6174297 -0.4274826), wk = 0.0058309 k( 165) = ( 0.4285714 -0.6174297 -0.2457249), wk = 0.0058309 k( 166) = ( 0.4285714 -0.4473001 -0.1279342), wk = 0.0058309 k( 167) = ( 0.4285714 -0.4473001 0.0538236), wk = 0.0058309 k( 168) = ( 0.4285714 -0.4473001 0.2355814), wk = 0.0058309 k( 169) = ( 0.4285714 -0.4473001 0.4173392), wk = 0.0058309 k( 170) = ( 0.4285714 -0.4473001 -0.6732075), wk = 0.0058309 k( 171) = ( 0.4285714 -0.4473001 -0.4914497), wk = 0.0058309 k( 172) = ( 0.4285714 -0.4473001 -0.3096919), 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: 25877 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 7769 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 18) NL pseudopotentials 0.03 Mb ( 29, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 719) G-vector shells 0.00 Mb ( 595) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 58, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 68, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 9.99883, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 2.9 total cpu time spent up to now is 10.6 secs total energy = -39.82424268 Ry Harris-Foulkes estimate = -39.82417553 Ry estimated scf accuracy < 0.00732741 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.0 secs total energy = -39.82437588 Ry Harris-Foulkes estimate = -39.82436032 Ry estimated scf accuracy < 0.00067247 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-06, avg # of iterations = 2.4 total cpu time spent up to now is 16.1 secs total energy = -39.82442867 Ry Harris-Foulkes estimate = -39.82442878 Ry estimated scf accuracy < 0.00000314 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 21.1 secs total energy = -39.82443661 Ry Harris-Foulkes estimate = -39.82443668 Ry estimated scf accuracy < 0.00000066 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -39.82443668 Ry Harris-Foulkes estimate = -39.82443672 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-10, avg # of iterations = 1.6 total cpu time spent up to now is 26.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -5.9226 -5.9226 2.0231 2.0231 4.3832 4.3832 5.0954 5.0954 5.2529 5.2529 8.6200 8.6200 9.4180 9.4180 9.7650 9.7650 11.9266 11.9275 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 0.1818 ( 956 PWs) bands (ev): -5.6979 -5.6979 1.0964 1.0964 4.4958 4.4958 5.0887 5.0887 5.4514 5.4514 8.3861 8.3861 9.0451 9.0451 9.2141 9.2141 11.3846 11.3847 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 0.3635 ( 960 PWs) bands (ev): -5.0331 -5.0331 -0.6352 -0.6352 4.5817 4.5817 4.9747 4.9747 5.8730 5.8730 7.5662 7.5662 8.0566 8.0566 8.1713 8.1713 12.0731 12.0731 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 0.5453 ( 958 PWs) bands (ev): -3.9866 -3.9866 -2.3265 -2.3265 4.7140 4.7140 4.9146 4.9146 6.2843 6.2843 6.8269 6.8269 7.2026 7.2026 7.4620 7.4620 13.7099 13.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1701-0.0640 ( 956 PWs) bands (ev): -5.6979 -5.6979 1.0964 1.0964 4.4958 4.4958 5.0887 5.0887 5.4514 5.4514 8.3861 8.3861 9.0451 9.0451 9.2141 9.2141 11.3846 11.3847 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 0.1701 0.1178 ( 956 PWs) bands (ev): -5.6386 -5.6386 1.0292 1.0292 4.0715 4.0715 4.6368 4.6368 6.2356 6.2356 7.6135 7.6135 9.0866 9.0866 9.9679 9.9679 11.2684 11.2684 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 0.1701 0.2995 ( 962 PWs) bands (ev): -5.1403 -5.1403 -0.1223 -0.1223 3.7766 3.7766 4.3064 4.3064 5.6739 5.6739 7.9511 7.9511 9.0991 9.0991 9.6755 9.6755 10.7926 10.7926 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 0.1701 0.4813 ( 959 PWs) bands (ev): -4.2355 -4.2355 -1.6960 -1.6960 3.6129 3.6129 4.1685 4.1685 5.1443 5.1443 8.2131 8.2131 8.5129 8.5129 9.1052 9.1052 11.8583 11.8583 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 0.1701-0.6092 ( 966 PWs) bands (ev): -3.4551 -3.4551 -2.6976 -2.6976 3.3164 3.3164 4.5653 4.5653 5.2884 5.2884 7.4918 7.4918 7.9274 7.9274 9.4515 9.4515 13.5904 13.5906 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 0.1701-0.4275 ( 966 PWs) bands (ev): -4.5088 -4.5088 -1.3217 -1.3217 3.3121 3.3121 5.2658 5.2658 5.6971 5.6971 7.1108 7.1108 7.5361 7.5361 9.9383 9.9383 11.9232 11.9232 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 0.1701-0.2457 ( 959 PWs) bands (ev): -5.3147 -5.3147 0.1500 0.1500 3.8425 3.8425 5.3866 5.3866 5.7593 5.7593 7.6113 7.6113 7.9396 7.9396 9.8704 9.8704 11.0514 11.0514 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 0.3403-0.1279 ( 960 PWs) bands (ev): -5.0331 -5.0331 -0.6352 -0.6352 4.5817 4.5817 4.9747 4.9747 5.8730 5.8730 7.5662 7.5662 8.0566 8.0566 8.1713 8.1713 12.0730 12.0731 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 0.3403 0.0538 ( 962 PWs) bands (ev): -5.1403 -5.1403 -0.1223 -0.1223 3.7766 3.7766 4.3064 4.3064 5.6739 5.6739 7.9511 7.9511 9.0991 9.0991 9.6755 9.6755 10.7926 10.7927 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 0.3403 0.2356 ( 963 PWs) bands (ev): -4.8314 -4.8314 -0.1921 -0.1921 3.0467 3.0467 3.6990 3.6990 4.3050 4.3050 8.7462 8.7462 9.8109 9.8109 10.6896 10.6896 11.5725 11.5725 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 0.3403 0.4173 ( 962 PWs) bands (ev): -4.1452 -4.1452 -1.0971 -1.0971 2.3617 2.3617 3.3893 3.3893 3.9154 3.9154 9.1342 9.1342 10.3654 10.3654 10.8913 10.8913 11.3420 11.3420 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 0.3403-0.6732 ( 970 PWs) bands (ev): -3.2024 -3.2024 -2.3596 -2.3596 1.8689 1.8689 3.6929 3.6929 4.1683 4.1683 9.1229 9.1229 9.7167 9.7167 11.2426 11.2426 11.9238 11.9238 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 0.3403-0.4914 ( 973 PWs) bands (ev): -3.6055 -3.6055 -2.1504 -2.1504 2.1302 2.1302 4.4477 4.4477 4.8264 4.8264 8.0048 8.0048 8.6080 8.6080 11.5031 11.5031 12.4672 12.4672 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 0.3403-0.3097 ( 966 PWs) bands (ev): -4.5088 -4.5088 -1.3217 -1.3217 3.3121 3.3121 5.2658 5.2658 5.6971 5.6971 7.1108 7.1108 7.5361 7.5361 9.9383 9.9383 11.9232 11.9233 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 0.5104-0.1919 ( 958 PWs) bands (ev): -3.9866 -3.9866 -2.3265 -2.3265 4.7140 4.7140 4.9146 4.9146 6.2843 6.2843 6.8269 6.8269 7.2026 7.2026 7.4620 7.4620 13.7099 13.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5104-0.0101 ( 959 PWs) bands (ev): -4.2355 -4.2355 -1.6960 -1.6960 3.6129 3.6129 4.1685 4.1685 5.1443 5.1443 8.2131 8.2131 8.5129 8.5129 9.1052 9.1052 11.8583 11.8583 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 0.5104 0.1716 ( 962 PWs) bands (ev): -4.1452 -4.1452 -1.0971 -1.0971 2.3617 2.3617 3.3893 3.3893 3.9154 3.9154 9.1342 9.1342 10.3654 10.3654 10.8913 10.8913 11.3420 11.3420 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 0.5104 0.3534 ( 966 PWs) bands (ev): -3.7952 -3.7952 -1.0443 -1.0443 1.6343 1.6343 2.9553 2.9553 3.3767 3.3767 8.3399 8.3399 11.4537 11.4537 12.3681 12.3681 12.9888 12.9888 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 0.5104-0.7372 ( 962 PWs) bands (ev): -3.4036 -3.4036 -1.5815 -1.5815 1.3232 1.3232 3.0944 3.0944 3.5108 3.5108 8.9830 8.9830 10.9151 10.9151 11.5507 11.5507 13.3933 13.3933 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 0.5104-0.5554 ( 970 PWs) bands (ev): -3.2024 -3.2024 -2.3596 -2.3596 1.8689 1.8689 3.6929 3.6929 4.1683 4.1683 9.1229 9.1229 9.7167 9.7167 11.2426 11.2426 11.9238 11.9238 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 0.5104-0.3737 ( 966 PWs) bands (ev): -3.4551 -3.4551 -2.6976 -2.6976 3.3164 3.3164 4.5653 4.5653 5.2884 5.2884 7.4918 7.4918 7.9274 7.9274 9.4515 9.4515 13.5905 13.5905 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 = 0.1429-0.0924-0.0640 ( 956 PWs) bands (ev): -5.6979 -5.6979 1.0964 1.0964 4.4958 4.4958 5.0887 5.0887 5.4514 5.4514 8.3861 8.3861 9.0451 9.0451 9.2141 9.2141 11.3847 11.3848 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 = 0.1429-0.0924 0.1178 ( 956 PWs) bands (ev): -5.6386 -5.6386 1.0292 1.0292 4.0715 4.0715 4.6368 4.6368 6.2356 6.2356 7.6135 7.6135 9.0866 9.0866 9.9679 9.9679 11.2684 11.2684 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 = 0.1429-0.0924 0.2995 ( 962 PWs) bands (ev): -5.1403 -5.1403 -0.1223 -0.1223 3.7766 3.7766 4.3064 4.3064 5.6739 5.6739 7.9511 7.9511 9.0991 9.0991 9.6755 9.6755 10.7926 10.7927 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 = 0.1429-0.0924 0.4813 ( 959 PWs) bands (ev): -4.2355 -4.2355 -1.6960 -1.6960 3.6129 3.6129 4.1685 4.1685 5.1443 5.1443 8.2131 8.2131 8.5129 8.5129 9.1052 9.1052 11.8583 11.8584 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 = 0.1429-0.0924-0.6092 ( 966 PWs) bands (ev): -3.4551 -3.4551 -2.6976 -2.6976 3.3164 3.3164 4.5653 4.5653 5.2884 5.2884 7.4918 7.4918 7.9274 7.9274 9.4515 9.4515 13.5903 13.5903 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 = 0.1429-0.0924-0.4275 ( 966 PWs) bands (ev): -4.5088 -4.5088 -1.3217 -1.3217 3.3121 3.3121 5.2658 5.2658 5.6971 5.6971 7.1108 7.1108 7.5361 7.5361 9.9383 9.9383 11.9232 11.9233 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 = 0.1429-0.0924-0.2457 ( 959 PWs) bands (ev): -5.3147 -5.3147 0.1500 0.1500 3.8425 3.8425 5.3866 5.3866 5.7593 5.7593 7.6113 7.6113 7.9396 7.9396 9.8704 9.8704 11.0514 11.0514 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 0.0777-0.1279 ( 956 PWs) bands (ev): -5.6386 -5.6386 1.0292 1.0292 4.0715 4.0715 4.6368 4.6368 6.2356 6.2356 7.6135 7.6135 9.0866 9.0866 9.9679 9.9679 11.2684 11.2685 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 0.0777 0.0538 ( 960 PWs) bands (ev): -5.7403 -5.7403 1.0229 1.0229 4.6419 4.6419 5.2879 5.2879 5.5269 5.5269 8.3536 8.3536 9.0092 9.0092 9.1405 9.1405 11.7111 11.7111 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 0.0777 0.2356 ( 966 PWs) bands (ev): -5.3999 -5.3999 0.1758 0.1758 3.7426 3.7426 5.3557 5.3557 6.5568 6.5568 7.5126 7.5126 7.9148 7.9148 9.9465 9.9466 11.6863 11.6863 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 0.0777 0.4173 ( 961 PWs) bands (ev): -4.6362 -4.6362 -1.1855 -1.1855 3.1467 3.1467 5.0423 5.0423 6.4609 6.4609 7.2408 7.2408 7.5602 7.5602 9.9578 9.9578 12.2378 12.2379 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 0.0777-0.6732 ( 966 PWs) bands (ev): -3.6007 -3.6007 -2.5643 -2.5643 3.3235 3.3235 4.4529 4.4529 5.5431 5.5431 7.6698 7.6698 8.0144 8.0144 9.0969 9.0969 13.2432 13.2432 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 0.0777-0.4914 ( 960 PWs) bands (ev): -4.1701 -4.1701 -1.8049 -1.8049 4.0573 4.0573 4.1031 4.1031 4.8710 4.8710 8.2479 8.2479 8.4255 8.4255 8.7222 8.7222 11.4984 11.4984 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 0.0777-0.3097 ( 961 PWs) bands (ev): -5.1004 -5.1004 -0.1851 -0.1851 3.9814 3.9814 4.4418 4.4418 5.2679 5.2679 7.8850 7.8850 8.8186 8.8186 9.5921 9.5921 10.9541 10.9541 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 0.2479-0.1919 ( 962 PWs) bands (ev): -5.1403 -5.1403 -0.1223 -0.1223 3.7766 3.7766 4.3064 4.3064 5.6739 5.6739 7.9511 7.9511 9.0991 9.0991 9.6755 9.6755 10.7927 10.7927 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 0.2479-0.0101 ( 966 PWs) bands (ev): -5.3999 -5.3999 0.1758 0.1758 3.7426 3.7426 5.3557 5.3557 6.5568 6.5568 7.5126 7.5126 7.9148 7.9148 9.9465 9.9465 11.6863 11.6863 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 0.2479 0.1716 ( 963 PWs) bands (ev): -5.2317 -5.2317 -0.1237 -0.1237 3.9033 3.9033 4.3966 4.3966 5.9163 5.9163 7.9675 7.9675 9.1156 9.1156 9.6242 9.6242 11.2094 11.2094 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 0.2479 0.3534 ( 967 PWs) bands (ev): -4.6501 -4.6501 -0.8639 -0.8639 2.8438 2.8438 3.8948 3.8948 5.5399 5.5399 8.2389 8.2389 9.4706 9.4706 10.2197 10.2197 11.5789 11.5789 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 0.2479-0.7372 ( 965 PWs) bands (ev): -3.7307 -3.7307 -1.9926 -1.9926 2.5064 2.5064 3.0436 3.0436 5.9485 5.9485 7.4228 7.4228 10.2271 10.2271 10.7595 10.7595 11.9205 11.9205 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 0.2479-0.5554 ( 971 PWs) bands (ev): -3.5123 -3.5123 -2.2414 -2.2414 2.6474 2.6474 3.0153 3.0153 5.7250 5.7250 7.3886 7.3886 9.9923 9.9923 10.4125 10.4125 12.0588 12.0588 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 0.2479-0.3737 ( 962 PWs) bands (ev): -4.4719 -4.4719 -1.0452 -1.0452 2.9338 2.9338 4.1131 4.1131 4.8803 4.8803 8.2130 8.2130 9.1369 9.1369 9.9635 9.9635 11.5062 11.5062 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 0.4180-0.2559 ( 959 PWs) bands (ev): -4.2355 -4.2355 -1.6960 -1.6960 3.6129 3.6129 4.1685 4.1685 5.1443 5.1443 8.2131 8.2131 8.5129 8.5129 9.1052 9.1052 11.8583 11.8584 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 0.4180-0.0741 ( 961 PWs) bands (ev): -4.6362 -4.6362 -1.1855 -1.1855 3.1467 3.1467 5.0423 5.0423 6.4609 6.4609 7.2408 7.2408 7.5602 7.5602 9.9578 9.9578 12.2378 12.2378 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 0.4180 0.1076 ( 967 PWs) bands (ev): -4.6501 -4.6501 -0.8639 -0.8639 2.8438 2.8438 3.8948 3.8948 5.5399 5.5399 8.2389 8.2389 9.4706 9.4706 10.2197 10.2197 11.5789 11.5789 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 0.4180 0.2894 ( 965 PWs) bands (ev): -4.2947 -4.2947 -0.9569 -0.9569 2.2518 2.2518 3.5207 3.5207 4.1337 4.1337 8.9629 8.9629 10.4363 10.4363 11.1569 11.1569 11.7266 11.7266 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 0.4180-0.8011 ( 968 PWs) bands (ev): -3.6540 -3.6540 -1.5215 -1.5215 1.6643 1.6643 2.5821 2.5821 4.7196 4.7196 8.9705 8.9705 10.0174 10.0174 12.2114 12.2114 12.4487 12.4487 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 0.4180-0.6194 ( 969 PWs) bands (ev): -2.9422 -2.9422 -2.4320 -2.4320 1.6576 1.6576 2.4681 2.4681 5.4708 5.4708 7.9132 7.9132 11.1277 11.1277 11.8625 11.8625 11.9984 11.9984 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 0.4180-0.4376 ( 967 PWs) bands (ev): -3.4890 -3.4890 -2.2278 -2.2278 2.3018 2.3018 3.4471 3.4471 5.3471 5.3471 7.4249 7.4249 10.2089 10.2089 10.8830 10.8830 11.9211 11.9211 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 = 0.1429-0.6028 0.1279 ( 966 PWs) bands (ev): -3.4551 -3.4551 -2.6976 -2.6976 3.3164 3.3164 4.5653 4.5653 5.2884 5.2884 7.4918 7.4918 7.9274 7.9274 9.4515 9.4515 13.5903 13.5903 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 = 0.1429-0.6028 0.3097 ( 966 PWs) bands (ev): -3.6007 -3.6007 -2.5643 -2.5643 3.3235 3.3235 4.4529 4.4529 5.5431 5.5431 7.6698 7.6698 8.0144 8.0144 9.0969 9.0969 13.2432 13.2432 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 = 0.1429-0.6028 0.4914 ( 965 PWs) bands (ev): -3.7307 -3.7307 -1.9926 -1.9926 2.5064 2.5064 3.0436 3.0436 5.9485 5.9485 7.4228 7.4228 10.2271 10.2271 10.7595 10.7595 11.9205 11.9205 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 = 0.1429-0.6028 0.6732 ( 968 PWs) bands (ev): -3.6540 -3.6540 -1.5215 -1.5215 1.6643 1.6643 2.5821 2.5821 4.7196 4.7196 8.9705 8.9705 10.0174 10.0174 12.2114 12.2114 12.4487 12.4487 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 = 0.1429-0.6028-0.4173 ( 978 PWs) bands (ev): -3.4944 -3.4944 -1.5118 -1.5118 1.3128 1.3128 3.1604 3.1604 3.6214 3.6214 8.7038 8.7038 10.8706 10.8706 11.9529 11.9529 13.3843 13.3843 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 = 0.1429-0.6028-0.2356 ( 972 PWs) bands (ev): -3.4579 -3.4579 -1.7670 -1.7670 1.7484 1.7484 2.6220 2.6220 4.5333 4.5333 8.8456 8.8456 9.8860 9.8860 12.2437 12.2437 12.3595 12.3595 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 = 0.1429-0.6028-0.0538 ( 967 PWs) bands (ev): -3.4890 -3.4890 -2.2278 -2.2278 2.3018 2.3018 3.4471 3.4471 5.3471 5.3471 7.4249 7.4249 10.2089 10.2089 10.8830 10.8830 11.9211 11.9211 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 = 0.1429-0.4326 0.0640 ( 966 PWs) bands (ev): -4.5088 -4.5088 -1.3217 -1.3217 3.3121 3.3121 5.2658 5.2658 5.6971 5.6971 7.1108 7.1108 7.5361 7.5361 9.9383 9.9383 11.9232 11.9233 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 = 0.1429-0.4326 0.2457 ( 960 PWs) bands (ev): -4.1701 -4.1701 -1.8049 -1.8049 4.0573 4.0573 4.1031 4.1031 4.8710 4.8710 8.2479 8.2479 8.4255 8.4255 8.7222 8.7222 11.4984 11.4984 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 = 0.1429-0.4326 0.4275 ( 971 PWs) bands (ev): -3.5123 -3.5123 -2.2414 -2.2414 2.6474 2.6474 3.0153 3.0153 5.7250 5.7250 7.3886 7.3886 9.9923 9.9923 10.4125 10.4125 12.0588 12.0588 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 = 0.1429-0.4326 0.6092 ( 969 PWs) bands (ev): -2.9422 -2.9422 -2.4320 -2.4320 1.6576 1.6576 2.4681 2.4681 5.4708 5.4708 7.9132 7.9132 11.1277 11.1277 11.8625 11.8625 11.9984 11.9984 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 = 0.1429-0.4326-0.4813 ( 972 PWs) bands (ev): -3.4579 -3.4579 -1.7670 -1.7670 1.7484 1.7484 2.6220 2.6220 4.5333 4.5333 8.8456 8.8456 9.8860 9.8860 12.2437 12.2437 12.3595 12.3595 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 = 0.1429-0.4326-0.2995 ( 965 PWs) bands (ev): -4.0821 -4.0821 -1.2349 -1.2349 2.6236 2.6236 3.3583 3.3583 3.8190 3.8190 8.7340 8.7340 10.3094 10.3094 10.8977 10.8977 11.2997 11.2997 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 = 0.1429-0.4326-0.1178 ( 962 PWs) bands (ev): -4.4719 -4.4719 -1.0452 -1.0452 2.9338 2.9338 4.1131 4.1131 4.8803 4.8803 8.2130 8.2130 9.1369 9.1369 9.9635 9.9635 11.5062 11.5062 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 = 0.1429-0.2625 0.0000 ( 959 PWs) bands (ev): -5.3147 -5.3147 0.1500 0.1500 3.8425 3.8425 5.3866 5.3866 5.7593 5.7593 7.6113 7.6113 7.9396 7.9396 9.8704 9.8704 11.0514 11.0515 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 = 0.1429-0.2625 0.1818 ( 961 PWs) bands (ev): -5.1004 -5.1004 -0.1851 -0.1851 3.9814 3.9814 4.4418 4.4418 5.2679 5.2679 7.8850 7.8850 8.8186 8.8186 9.5921 9.5921 10.9541 10.9541 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 = 0.1429-0.2625 0.3635 ( 962 PWs) bands (ev): -4.4719 -4.4719 -1.0452 -1.0452 2.9338 2.9338 4.1131 4.1131 4.8803 4.8803 8.2130 8.2130 9.1369 9.1369 9.9635 9.9635 11.5062 11.5062 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 = 0.1429-0.2625 0.5453 ( 967 PWs) bands (ev): -3.4890 -3.4890 -2.2278 -2.2278 2.3018 2.3018 3.4471 3.4471 5.3471 5.3471 7.4249 7.4249 10.2089 10.2089 10.8830 10.8830 11.9211 11.9211 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 = 0.1429-0.2625-0.5453 ( 967 PWs) bands (ev): -3.4890 -3.4890 -2.2278 -2.2278 2.3018 2.3018 3.4471 3.4471 5.3471 5.3471 7.4249 7.4249 10.2089 10.2089 10.8830 10.8830 11.9211 11.9211 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 = 0.1429-0.2625-0.3635 ( 962 PWs) bands (ev): -4.4719 -4.4719 -1.0452 -1.0452 2.9338 2.9338 4.1131 4.1131 4.8803 4.8803 8.2130 8.2130 9.1369 9.1369 9.9635 9.9635 11.5062 11.5062 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 = 0.1429-0.2625-0.1818 ( 961 PWs) bands (ev): -5.1004 -5.1004 -0.1851 -0.1851 3.9814 3.9814 4.4418 4.4418 5.2679 5.2679 7.8850 7.8850 8.8186 8.8186 9.5921 9.5921 10.9541 10.9541 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 = 0.2857-0.1848-0.1279 ( 960 PWs) bands (ev): -5.0331 -5.0331 -0.6352 -0.6352 4.5817 4.5817 4.9747 4.9747 5.8730 5.8730 7.5662 7.5662 8.0566 8.0566 8.1713 8.1713 12.0731 12.0731 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 = 0.2857-0.1848 0.0538 ( 962 PWs) bands (ev): -5.1403 -5.1403 -0.1223 -0.1223 3.7766 3.7766 4.3064 4.3064 5.6739 5.6739 7.9511 7.9511 9.0991 9.0991 9.6755 9.6755 10.7926 10.7926 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 = 0.2857-0.1848 0.2356 ( 963 PWs) bands (ev): -4.8314 -4.8314 -0.1921 -0.1921 3.0467 3.0467 3.6990 3.6990 4.3050 4.3050 8.7462 8.7462 9.8109 9.8109 10.6896 10.6896 11.5725 11.5725 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 = 0.2857-0.1848 0.4173 ( 962 PWs) bands (ev): -4.1452 -4.1452 -1.0971 -1.0971 2.3617 2.3617 3.3893 3.3893 3.9154 3.9154 9.1342 9.1342 10.3654 10.3654 10.8913 10.8913 11.3420 11.3420 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 = 0.2857-0.1848-0.6732 ( 970 PWs) bands (ev): -3.2024 -3.2024 -2.3596 -2.3596 1.8689 1.8689 3.6929 3.6929 4.1683 4.1683 9.1229 9.1229 9.7167 9.7167 11.2426 11.2426 11.9238 11.9238 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 = 0.2857-0.1848-0.4914 ( 973 PWs) bands (ev): -3.6055 -3.6055 -2.1504 -2.1504 2.1302 2.1302 4.4477 4.4477 4.8264 4.8264 8.0048 8.0048 8.6080 8.6080 11.5031 11.5031 12.4672 12.4672 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 = 0.2857-0.1848-0.3097 ( 966 PWs) bands (ev): -4.5088 -4.5088 -1.3217 -1.3217 3.3121 3.3121 5.2658 5.2658 5.6971 5.6971 7.1108 7.1108 7.5361 7.5361 9.9383 9.9384 11.9232 11.9233 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 = 0.2857-0.0147-0.1919 ( 962 PWs) bands (ev): -5.1403 -5.1403 -0.1223 -0.1223 3.7766 3.7766 4.3064 4.3064 5.6739 5.6739 7.9511 7.9511 9.0991 9.0991 9.6755 9.6755 10.7926 10.7927 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 = 0.2857-0.0147-0.0101 ( 966 PWs) bands (ev): -5.3999 -5.3999 0.1758 0.1758 3.7426 3.7426 5.3557 5.3557 6.5568 6.5568 7.5126 7.5126 7.9148 7.9148 9.9465 9.9465 11.6863 11.6863 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 = 0.2857-0.0147 0.1716 ( 963 PWs) bands (ev): -5.2317 -5.2317 -0.1237 -0.1237 3.9033 3.9033 4.3966 4.3966 5.9163 5.9163 7.9675 7.9675 9.1156 9.1156 9.6242 9.6242 11.2094 11.2094 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 = 0.2857-0.0147 0.3534 ( 967 PWs) bands (ev): -4.6501 -4.6501 -0.8639 -0.8639 2.8438 2.8438 3.8948 3.8948 5.5399 5.5399 8.2389 8.2389 9.4706 9.4706 10.2197 10.2197 11.5789 11.5789 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 = 0.2857-0.0147-0.7372 ( 965 PWs) bands (ev): -3.7307 -3.7307 -1.9926 -1.9926 2.5064 2.5064 3.0436 3.0436 5.9485 5.9485 7.4228 7.4228 10.2271 10.2271 10.7595 10.7595 11.9205 11.9205 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 = 0.2857-0.0147-0.5554 ( 971 PWs) bands (ev): -3.5123 -3.5123 -2.2414 -2.2414 2.6474 2.6474 3.0153 3.0153 5.7250 5.7250 7.3886 7.3886 9.9923 9.9923 10.4125 10.4125 12.0588 12.0588 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 = 0.2857-0.0147-0.3737 ( 962 PWs) bands (ev): -4.4719 -4.4719 -1.0452 -1.0452 2.9338 2.9338 4.1131 4.1131 4.8803 4.8803 8.2130 8.2130 9.1369 9.1369 9.9635 9.9635 11.5062 11.5062 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 0.1555-0.2559 ( 963 PWs) bands (ev): -4.8314 -4.8314 -0.1921 -0.1921 3.0467 3.0467 3.6990 3.6990 4.3050 4.3050 8.7462 8.7462 9.8109 9.8109 10.6896 10.6896 11.5725 11.5725 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 0.1555-0.0741 ( 963 PWs) bands (ev): -5.2317 -5.2317 -0.1237 -0.1237 3.9033 3.9033 4.3966 4.3966 5.9163 5.9163 7.9675 7.9675 9.1156 9.1156 9.6242 9.6242 11.2094 11.2094 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 0.1555 0.1076 ( 960 PWs) bands (ev): -5.2229 -5.2229 -0.6077 -0.6077 4.8618 4.8618 5.4201 5.4201 6.0749 6.0749 7.5410 7.5410 8.0562 8.0562 8.4670 8.4670 12.0897 12.0898 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 0.1555 0.2894 ( 975 PWs) bands (ev): -4.8039 -4.8039 -1.1229 -1.1229 3.3550 3.3550 5.3249 5.3249 6.5386 6.5386 7.2705 7.2705 7.5888 7.5888 10.1278 10.1278 12.3384 12.3386 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 0.1555-0.8011 ( 968 PWs) bands (ev): -4.0295 -4.0295 -1.7421 -1.7421 2.0753 2.0753 4.4114 4.4114 5.3854 5.3854 8.1711 8.1711 8.7657 8.7657 11.5980 11.5980 12.9697 12.9698 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 0.1555-0.6194 ( 973 PWs) bands (ev): -3.3783 -3.3783 -2.2377 -2.2377 1.9253 1.9253 3.7000 3.7000 4.4289 4.4289 8.9802 8.9802 9.4652 9.4652 11.4022 11.4022 11.6554 11.6554 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 0.1555-0.4376 ( 965 PWs) bands (ev): -4.0821 -4.0821 -1.2349 -1.2349 2.6236 2.6236 3.3583 3.3583 3.8190 3.8190 8.7340 8.7340 10.3094 10.3094 10.8977 10.8977 11.2997 11.2997 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 0.3256-0.3198 ( 962 PWs) bands (ev): -4.1452 -4.1452 -1.0971 -1.0971 2.3617 2.3617 3.3893 3.3893 3.9154 3.9154 9.1342 9.1342 10.3654 10.3654 10.8913 10.8913 11.3420 11.3420 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 0.3256-0.1381 ( 967 PWs) bands (ev): -4.6501 -4.6501 -0.8639 -0.8639 2.8438 2.8438 3.8948 3.8948 5.5399 5.5399 8.2389 8.2389 9.4706 9.4706 10.2197 10.2197 11.5789 11.5789 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 0.3256 0.0437 ( 975 PWs) bands (ev): -4.8039 -4.8039 -1.1229 -1.1229 3.3550 3.3550 5.3249 5.3249 6.5386 6.5386 7.2705 7.2705 7.5888 7.5888 10.1278 10.1278 12.3384 12.3387 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 0.3256 0.2254 ( 972 PWs) bands (ev): -4.5835 -4.5835 -1.4691 -1.4691 3.7816 3.7816 4.4108 4.4108 5.5236 5.5236 8.2454 8.2454 8.6199 8.6199 9.5043 9.5043 11.7471 11.7471 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 0.3256-0.8651 ( 968 PWs) bands (ev): -4.0363 -4.0363 -1.7243 -1.7243 2.4285 2.4285 3.3169 3.3169 6.2074 6.2074 7.3594 7.3594 10.3696 10.3696 10.7922 10.7922 12.2124 12.2124 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 0.3256-0.6834 ( 966 PWs) bands (ev): -3.3688 -3.3688 -2.0098 -2.0098 1.6494 1.6494 2.4995 2.4995 5.7708 5.7708 7.8628 7.8628 10.6320 10.6320 12.0908 12.0908 12.4393 12.4393 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 0.3256-0.5016 ( 972 PWs) bands (ev): -3.4579 -3.4579 -1.7670 -1.7670 1.7484 1.7484 2.6220 2.6220 4.5333 4.5333 8.8456 8.8456 9.8860 9.8860 12.2437 12.2437 12.3595 12.3595 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 = 0.2857-0.6952 0.0640 ( 970 PWs) bands (ev): -3.2024 -3.2024 -2.3596 -2.3596 1.8689 1.8689 3.6929 3.6929 4.1683 4.1683 9.1229 9.1229 9.7167 9.7167 11.2426 11.2426 11.9238 11.9238 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 = 0.2857-0.6952 0.2457 ( 965 PWs) bands (ev): -3.7307 -3.7307 -1.9926 -1.9926 2.5064 2.5064 3.0436 3.0436 5.9485 5.9485 7.4228 7.4228 10.2271 10.2271 10.7595 10.7595 11.9205 11.9205 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 = 0.2857-0.6952 0.4275 ( 968 PWs) bands (ev): -4.0295 -4.0295 -1.7421 -1.7421 2.0753 2.0753 4.4114 4.4114 5.3854 5.3854 8.1711 8.1711 8.7657 8.7657 11.5980 11.5980 12.9697 12.9698 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 = 0.2857-0.6952 0.6092 ( 968 PWs) bands (ev): -4.0363 -4.0363 -1.7243 -1.7243 2.4285 2.4285 3.3169 3.3169 6.2074 6.2074 7.3594 7.3594 10.3696 10.3696 10.7922 10.7922 12.2124 12.2124 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 = 0.2857-0.6952-0.4813 ( 968 PWs) bands (ev): -3.7861 -3.7861 -1.8046 -1.8046 1.8330 1.8330 3.7990 3.7990 4.5850 4.5850 9.1700 9.1700 9.6233 9.6233 11.5095 11.5095 12.0657 12.0657 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 = 0.2857-0.6952-0.2995 ( 966 PWs) bands (ev): -3.3688 -3.3688 -2.0098 -2.0098 1.6494 1.6494 2.4995 2.4995 5.7708 5.7708 7.8628 7.8628 10.6320 10.6320 12.0908 12.0908 12.4393 12.4393 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 = 0.2857-0.6952-0.1178 ( 969 PWs) bands (ev): -2.9422 -2.9422 -2.4320 -2.4320 1.6576 1.6576 2.4681 2.4681 5.4708 5.4708 7.9132 7.9132 11.1277 11.1277 11.8625 11.8625 11.9984 11.9984 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 = 0.2857-0.5250-0.0000 ( 973 PWs) bands (ev): -3.6055 -3.6055 -2.1504 -2.1504 2.1302 2.1302 4.4477 4.4477 4.8264 4.8264 8.0048 8.0048 8.6080 8.6080 11.5031 11.5031 12.4672 12.4672 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 = 0.2857-0.5250 0.1818 ( 971 PWs) bands (ev): -3.5123 -3.5123 -2.2414 -2.2414 2.6474 2.6474 3.0153 3.0153 5.7250 5.7250 7.3886 7.3886 9.9923 9.9923 10.4125 10.4125 12.0588 12.0588 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 = 0.2857-0.5250 0.3635 ( 973 PWs) bands (ev): -3.3783 -3.3783 -2.2377 -2.2377 1.9253 1.9253 3.7000 3.7000 4.4289 4.4289 8.9802 8.9802 9.4652 9.4652 11.4022 11.4022 11.6554 11.6554 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 = 0.2857-0.5250 0.5453 ( 966 PWs) bands (ev): -3.3688 -3.3688 -2.0098 -2.0098 1.6494 1.6494 2.4995 2.4995 5.7708 5.7708 7.8628 7.8628 10.6320 10.6320 12.0908 12.0908 12.4393 12.4393 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 = 0.2857-0.5250-0.5453 ( 966 PWs) bands (ev): -3.3688 -3.3688 -2.0098 -2.0098 1.6494 1.6494 2.4995 2.4995 5.7708 5.7708 7.8628 7.8628 10.6320 10.6320 12.0908 12.0908 12.4393 12.4393 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 = 0.2857-0.5250-0.3635 ( 973 PWs) bands (ev): -3.3783 -3.3783 -2.2377 -2.2377 1.9253 1.9253 3.7000 3.7000 4.4289 4.4289 8.9802 8.9802 9.4652 9.4652 11.4022 11.4022 11.6554 11.6554 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 = 0.2857-0.5250-0.1818 ( 971 PWs) bands (ev): -3.5123 -3.5123 -2.2414 -2.2414 2.6474 2.6474 3.0153 3.0153 5.7250 5.7250 7.3886 7.3886 9.9923 9.9923 10.4125 10.4125 12.0588 12.0588 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 = 0.2857-0.3549-0.0640 ( 966 PWs) bands (ev): -4.5088 -4.5088 -1.3217 -1.3217 3.3121 3.3121 5.2658 5.2658 5.6971 5.6971 7.1108 7.1108 7.5361 7.5361 9.9383 9.9383 11.9232 11.9233 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 = 0.2857-0.3549 0.1178 ( 962 PWs) bands (ev): -4.4719 -4.4719 -1.0452 -1.0452 2.9338 2.9338 4.1131 4.1131 4.8803 4.8803 8.2130 8.2130 9.1369 9.1369 9.9635 9.9635 11.5062 11.5062 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 = 0.2857-0.3549 0.2995 ( 965 PWs) bands (ev): -4.0821 -4.0821 -1.2349 -1.2349 2.6236 2.6236 3.3583 3.3583 3.8190 3.8190 8.7340 8.7340 10.3094 10.3094 10.8977 10.8977 11.2997 11.2997 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 = 0.2857-0.3549 0.4813 ( 972 PWs) bands (ev): -3.4579 -3.4579 -1.7670 -1.7670 1.7484 1.7484 2.6220 2.6220 4.5333 4.5333 8.8456 8.8456 9.8860 9.8860 12.2437 12.2437 12.3595 12.3595 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 = 0.2857-0.3549-0.6092 ( 969 PWs) bands (ev): -2.9422 -2.9422 -2.4320 -2.4320 1.6576 1.6576 2.4681 2.4681 5.4708 5.4708 7.9132 7.9132 11.1277 11.1277 11.8625 11.8625 11.9984 11.9984 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 = 0.2857-0.3549-0.4275 ( 971 PWs) bands (ev): -3.5123 -3.5123 -2.2414 -2.2414 2.6474 2.6474 3.0153 3.0153 5.7250 5.7250 7.3886 7.3886 9.9923 9.9923 10.4125 10.4125 12.0588 12.0588 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 = 0.2857-0.3549-0.2457 ( 960 PWs) bands (ev): -4.1701 -4.1701 -1.8049 -1.8049 4.0573 4.0573 4.1031 4.1031 4.8710 4.8710 8.2479 8.2479 8.4255 8.4255 8.7222 8.7222 11.4984 11.4984 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 = 0.4286-0.2772-0.1919 ( 958 PWs) bands (ev): -3.9866 -3.9866 -2.3265 -2.3265 4.7140 4.7140 4.9146 4.9146 6.2843 6.2843 6.8269 6.8269 7.2026 7.2026 7.4620 7.4620 13.7099 13.7099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2772-0.0101 ( 959 PWs) bands (ev): -4.2355 -4.2355 -1.6960 -1.6960 3.6129 3.6129 4.1685 4.1685 5.1443 5.1443 8.2131 8.2131 8.5129 8.5129 9.1052 9.1052 11.8583 11.8584 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 = 0.4286-0.2772 0.1716 ( 962 PWs) bands (ev): -4.1452 -4.1452 -1.0971 -1.0971 2.3617 2.3617 3.3893 3.3893 3.9154 3.9154 9.1342 9.1342 10.3654 10.3654 10.8913 10.8913 11.3420 11.3420 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 = 0.4286-0.2772 0.3534 ( 966 PWs) bands (ev): -3.7952 -3.7952 -1.0443 -1.0443 1.6343 1.6343 2.9553 2.9553 3.3767 3.3767 8.3399 8.3399 11.4537 11.4537 12.3681 12.3681 12.9888 12.9888 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 = 0.4286-0.2772-0.7372 ( 962 PWs) bands (ev): -3.4036 -3.4036 -1.5815 -1.5815 1.3232 1.3232 3.0944 3.0944 3.5108 3.5108 8.9830 8.9830 10.9151 10.9151 11.5507 11.5507 13.3933 13.3933 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 = 0.4286-0.2772-0.5554 ( 970 PWs) bands (ev): -3.2024 -3.2024 -2.3596 -2.3596 1.8689 1.8689 3.6929 3.6929 4.1683 4.1683 9.1229 9.1229 9.7167 9.7167 11.2426 11.2426 11.9238 11.9238 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 = 0.4286-0.2772-0.3737 ( 966 PWs) bands (ev): -3.4551 -3.4551 -2.6976 -2.6976 3.3164 3.3164 4.5653 4.5653 5.2884 5.2884 7.4918 7.4918 7.9274 7.9274 9.4515 9.4515 13.5903 13.5906 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 = 0.4286-0.1070-0.2559 ( 959 PWs) bands (ev): -4.2355 -4.2355 -1.6960 -1.6960 3.6129 3.6129 4.1685 4.1685 5.1443 5.1443 8.2131 8.2131 8.5129 8.5129 9.1052 9.1052 11.8583 11.8584 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 = 0.4286-0.1070-0.0741 ( 961 PWs) bands (ev): -4.6362 -4.6362 -1.1855 -1.1855 3.1467 3.1467 5.0423 5.0423 6.4609 6.4609 7.2408 7.2408 7.5602 7.5602 9.9578 9.9578 12.2377 12.2378 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 = 0.4286-0.1070 0.1076 ( 967 PWs) bands (ev): -4.6501 -4.6501 -0.8639 -0.8639 2.8438 2.8438 3.8948 3.8948 5.5399 5.5399 8.2389 8.2389 9.4706 9.4706 10.2197 10.2197 11.5789 11.5789 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 = 0.4286-0.1070 0.2894 ( 965 PWs) bands (ev): -4.2947 -4.2947 -0.9569 -0.9569 2.2518 2.2518 3.5207 3.5207 4.1337 4.1337 8.9629 8.9629 10.4363 10.4363 11.1569 11.1569 11.7266 11.7266 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 = 0.4286-0.1070-0.8011 ( 968 PWs) bands (ev): -3.6540 -3.6540 -1.5215 -1.5215 1.6643 1.6643 2.5821 2.5821 4.7196 4.7196 8.9705 8.9705 10.0174 10.0174 12.2114 12.2114 12.4487 12.4487 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 = 0.4286-0.1070-0.6194 ( 969 PWs) bands (ev): -2.9422 -2.9422 -2.4320 -2.4320 1.6576 1.6576 2.4681 2.4681 5.4708 5.4708 7.9132 7.9132 11.1277 11.1277 11.8625 11.8625 11.9984 11.9984 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 = 0.4286-0.1070-0.4376 ( 967 PWs) bands (ev): -3.4890 -3.4890 -2.2278 -2.2278 2.3018 2.3018 3.4471 3.4471 5.3471 5.3471 7.4249 7.4249 10.2089 10.2089 10.8830 10.8830 11.9211 11.9211 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 0.0631-0.3198 ( 962 PWs) bands (ev): -4.1452 -4.1452 -1.0971 -1.0971 2.3617 2.3617 3.3893 3.3893 3.9154 3.9154 9.1342 9.1342 10.3654 10.3654 10.8913 10.8913 11.3420 11.3420 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 0.0631-0.1381 ( 967 PWs) bands (ev): -4.6501 -4.6501 -0.8639 -0.8639 2.8438 2.8438 3.8948 3.8948 5.5399 5.5399 8.2389 8.2389 9.4706 9.4706 10.2197 10.2197 11.5789 11.5789 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 0.0631 0.0437 ( 975 PWs) bands (ev): -4.8039 -4.8039 -1.1229 -1.1229 3.3550 3.3550 5.3249 5.3249 6.5386 6.5386 7.2705 7.2705 7.5888 7.5888 10.1278 10.1278 12.3384 12.3384 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 0.0631 0.2254 ( 972 PWs) bands (ev): -4.5835 -4.5835 -1.4691 -1.4691 3.7816 3.7816 4.4108 4.4108 5.5236 5.5236 8.2454 8.2454 8.6199 8.6199 9.5043 9.5043 11.7471 11.7471 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 0.0631-0.8651 ( 968 PWs) bands (ev): -4.0363 -4.0363 -1.7243 -1.7243 2.4285 2.4285 3.3169 3.3169 6.2074 6.2074 7.3594 7.3594 10.3696 10.3696 10.7922 10.7922 12.2124 12.2124 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 0.0631-0.6834 ( 966 PWs) bands (ev): -3.3688 -3.3688 -2.0098 -2.0098 1.6494 1.6494 2.4995 2.4995 5.7708 5.7708 7.8628 7.8628 10.6320 10.6320 12.0908 12.0908 12.4393 12.4393 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 0.0631-0.5016 ( 972 PWs) bands (ev): -3.4579 -3.4579 -1.7670 -1.7670 1.7484 1.7484 2.6220 2.6220 4.5333 4.5333 8.8456 8.8456 9.8860 9.8860 12.2437 12.2437 12.3595 12.3596 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 0.2332-0.3838 ( 966 PWs) bands (ev): -3.7952 -3.7952 -1.0443 -1.0443 1.6343 1.6343 2.9553 2.9553 3.3767 3.3767 8.3399 8.3399 11.4537 11.4537 12.3681 12.3681 12.9888 12.9888 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 0.2332-0.2020 ( 965 PWs) bands (ev): -4.2947 -4.2947 -0.9569 -0.9569 2.2518 2.2518 3.5207 3.5207 4.1337 4.1337 8.9629 8.9629 10.4363 10.4363 11.1569 11.1569 11.7266 11.7266 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 0.2332-0.0203 ( 972 PWs) bands (ev): -4.5835 -4.5835 -1.4691 -1.4691 3.7816 3.7816 4.4108 4.4108 5.5236 5.5236 8.2454 8.2454 8.6199 8.6199 9.5043 9.5043 11.7471 11.7471 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 0.2332 0.1615 ( 981 PWs) bands (ev): -4.5598 -4.5598 -1.9083 -1.9083 5.1005 5.1005 5.6316 5.6316 6.2160 6.2160 6.8968 6.8968 7.2659 7.2659 8.0421 8.0421 13.4634 13.4634 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 0.2332-0.9291 ( 981 PWs) bands (ev): -4.2524 -4.2524 -2.0112 -2.0112 3.4539 3.4539 4.7915 4.7915 5.8389 5.8389 7.6720 7.6721 8.1301 8.1301 9.8189 9.8189 13.0714 13.0714 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 0.2332-0.7473 ( 968 PWs) bands (ev): -3.7861 -3.7861 -1.8046 -1.8046 1.8330 1.8330 3.7990 3.7990 4.5850 4.5850 9.1700 9.1700 9.6233 9.6233 11.5095 11.5095 12.0656 12.0656 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 0.2332-0.5656 ( 978 PWs) bands (ev): -3.4944 -3.4944 -1.5118 -1.5118 1.3128 1.3128 3.1604 3.1604 3.6214 3.6214 8.7038 8.7038 10.8706 10.8706 11.9529 11.9529 13.3843 13.3844 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 = 0.4286-0.7876 0.0000 ( 962 PWs) bands (ev): -3.4036 -3.4036 -1.5815 -1.5815 1.3232 1.3232 3.0944 3.0944 3.5108 3.5108 8.9830 8.9830 10.9151 10.9151 11.5507 11.5507 13.3933 13.3933 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 = 0.4286-0.7876 0.1818 ( 968 PWs) bands (ev): -3.6540 -3.6540 -1.5215 -1.5215 1.6643 1.6643 2.5821 2.5821 4.7196 4.7196 8.9705 8.9705 10.0174 10.0174 12.2114 12.2114 12.4487 12.4487 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 = 0.4286-0.7876 0.3635 ( 968 PWs) bands (ev): -4.0363 -4.0363 -1.7243 -1.7243 2.4285 2.4285 3.3169 3.3169 6.2074 6.2074 7.3594 7.3594 10.3696 10.3696 10.7922 10.7922 12.2124 12.2124 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 = 0.4286-0.7876 0.5453 ( 981 PWs) bands (ev): -4.2524 -4.2524 -2.0112 -2.0112 3.4539 3.4539 4.7915 4.7915 5.8389 5.8389 7.6721 7.6721 8.1301 8.1301 9.8189 9.8189 13.0714 13.0714 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 = 0.4286-0.7876-0.5453 ( 981 PWs) bands (ev): -4.2524 -4.2524 -2.0112 -2.0112 3.4539 3.4539 4.7915 4.7915 5.8389 5.8389 7.6720 7.6721 8.1301 8.1301 9.8189 9.8189 13.0714 13.0714 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 = 0.4286-0.7876-0.3635 ( 968 PWs) bands (ev): -4.0363 -4.0363 -1.7243 -1.7243 2.4285 2.4285 3.3169 3.3169 6.2074 6.2074 7.3594 7.3594 10.3696 10.3696 10.7922 10.7922 12.2124 12.2124 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 = 0.4286-0.7876-0.1818 ( 968 PWs) bands (ev): -3.6540 -3.6540 -1.5215 -1.5215 1.6643 1.6643 2.5821 2.5821 4.7196 4.7196 8.9705 8.9705 10.0174 10.0174 12.2114 12.2114 12.4487 12.4487 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 = 0.4286-0.6174-0.0640 ( 970 PWs) bands (ev): -3.2024 -3.2024 -2.3596 -2.3596 1.8689 1.8689 3.6929 3.6929 4.1683 4.1683 9.1229 9.1229 9.7167 9.7167 11.2426 11.2426 11.9238 11.9238 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 = 0.4286-0.6174 0.1178 ( 969 PWs) bands (ev): -2.9422 -2.9422 -2.4320 -2.4320 1.6576 1.6576 2.4681 2.4681 5.4708 5.4708 7.9132 7.9132 11.1277 11.1277 11.8625 11.8625 11.9984 11.9984 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 = 0.4286-0.6174 0.2995 ( 966 PWs) bands (ev): -3.3688 -3.3688 -2.0098 -2.0098 1.6494 1.6494 2.4995 2.4995 5.7708 5.7708 7.8628 7.8628 10.6320 10.6320 12.0908 12.0908 12.4393 12.4393 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 = 0.4286-0.6174 0.4813 ( 968 PWs) bands (ev): -3.7861 -3.7861 -1.8046 -1.8046 1.8330 1.8330 3.7990 3.7990 4.5850 4.5850 9.1700 9.1700 9.6233 9.6233 11.5095 11.5095 12.0657 12.0657 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 = 0.4286-0.6174-0.6092 ( 968 PWs) bands (ev): -4.0363 -4.0363 -1.7243 -1.7243 2.4285 2.4285 3.3169 3.3169 6.2074 6.2074 7.3594 7.3594 10.3696 10.3696 10.7922 10.7922 12.2124 12.2124 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 = 0.4286-0.6174-0.4275 ( 968 PWs) bands (ev): -4.0295 -4.0295 -1.7421 -1.7421 2.0753 2.0753 4.4114 4.4114 5.3854 5.3854 8.1711 8.1711 8.7657 8.7657 11.5980 11.5980 12.9698 12.9698 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 = 0.4286-0.6174-0.2457 ( 965 PWs) bands (ev): -3.7307 -3.7307 -1.9926 -1.9926 2.5064 2.5064 3.0436 3.0436 5.9485 5.9485 7.4228 7.4228 10.2271 10.2271 10.7595 10.7595 11.9205 11.9206 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 = 0.4286-0.4473-0.1279 ( 966 PWs) bands (ev): -3.4551 -3.4551 -2.6976 -2.6976 3.3164 3.3164 4.5653 4.5653 5.2884 5.2884 7.4918 7.4918 7.9274 7.9274 9.4515 9.4515 13.5903 13.5903 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 = 0.4286-0.4473 0.0538 ( 967 PWs) bands (ev): -3.4890 -3.4890 -2.2278 -2.2278 2.3018 2.3018 3.4471 3.4471 5.3471 5.3471 7.4249 7.4249 10.2089 10.2089 10.8830 10.8830 11.9211 11.9211 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 = 0.4286-0.4473 0.2356 ( 972 PWs) bands (ev): -3.4579 -3.4579 -1.7670 -1.7670 1.7484 1.7484 2.6220 2.6220 4.5333 4.5333 8.8456 8.8456 9.8860 9.8860 12.2437 12.2437 12.3595 12.3595 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 = 0.4286-0.4473 0.4173 ( 978 PWs) bands (ev): -3.4944 -3.4944 -1.5118 -1.5118 1.3128 1.3128 3.1604 3.1604 3.6214 3.6214 8.7038 8.7038 10.8706 10.8706 11.9529 11.9529 13.3844 13.3844 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 = 0.4286-0.4473-0.6732 ( 968 PWs) bands (ev): -3.6540 -3.6540 -1.5215 -1.5215 1.6643 1.6643 2.5821 2.5821 4.7196 4.7196 8.9705 8.9705 10.0174 10.0174 12.2114 12.2114 12.4487 12.4487 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 = 0.4286-0.4473-0.4914 ( 965 PWs) bands (ev): -3.7307 -3.7307 -1.9926 -1.9926 2.5064 2.5064 3.0436 3.0436 5.9485 5.9485 7.4228 7.4228 10.2271 10.2271 10.7595 10.7595 11.9205 11.9205 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 = 0.4286-0.4473-0.3097 ( 966 PWs) bands (ev): -3.6007 -3.6007 -2.5643 -2.5643 3.3235 3.3235 4.4529 4.4529 5.5431 5.5431 7.6698 7.6698 8.0144 8.0144 9.0969 9.0969 13.2432 13.2432 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 6.6935 ev ! total energy = -39.82443669 Ry Harris-Foulkes estimate = -39.82443669 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.69691019 Ry hartree contribution = 0.91603524 Ry xc contribution = -24.47754404 Ry ewald contribution = -23.95983804 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 6 iterations Writing output data file Sb.save init_run : 1.08s CPU 1.19s WALL ( 1 calls) electrons : 23.66s CPU 24.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.80s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 19.05s CPU 19.86s WALL ( 7 calls) sum_band : 4.40s CPU 4.45s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.02s WALL ( 7 calls) newd : 0.18s CPU 0.20s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 2580 calls) cegterg : 18.26s CPU 18.83s WALL ( 1204 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.33s WALL ( 1204 calls) addusdens : 0.08s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 10.12s CPU 10.50s WALL ( 4673 calls) s_psi : 0.47s CPU 0.50s WALL ( 4673 calls) g_psi : 0.01s CPU 0.01s WALL ( 3297 calls) cdiaghg : 7.04s CPU 7.17s WALL ( 4329 calls) cegterg:over : 0.42s CPU 0.38s WALL ( 3297 calls) cegterg:upda : 0.27s CPU 0.31s WALL ( 3297 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 1204 calls) cdiaghg:chol : 0.44s CPU 0.42s WALL ( 4329 calls) cdiaghg:inve : 0.08s CPU 0.10s WALL ( 4329 calls) cdiaghg:para : 0.60s CPU 0.56s WALL ( 8658 calls) Called by h_psi: h_psi:vloc : 9.03s CPU 9.31s WALL ( 4673 calls) h_psi:vnl : 1.08s CPU 1.17s WALL ( 4673 calls) add_vuspsi : 0.60s CPU 0.66s WALL ( 4673 calls) General routines calbec : 0.63s CPU 0.64s WALL ( 5877 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 9.86s CPU 10.14s WALL ( 275752 calls) interpolate : 0.02s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 5.42s CPU 5.49s WALL ( 276019 calls) PWSCF : 27.42s CPU 33.39s WALL This run was terminated on: 21:12:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=