Program PWSCF v.5.1.1 starts on 6Nov2015 at 5: 8:20 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 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 50 50 14 1576 1576 238 Max 51 51 15 1580 1580 241 Sum 2413 2413 689 75715 75715 11487 bravais-lattice index = 14 lattice parameter (alat) = 8.6113 a.u. unit-cell volume = 538.1488 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 8.611322 celldm(2)= 1.000000 celldm(3)= 0.846614 celldm(4)= 0.064350 celldm(5)= 0.064350 celldm(6)= 0.033640 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.033640 0.999434 0.000000 ) a(3) = ( 0.054479 0.052676 0.843216 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.033659 -0.062506 ) b(2) = ( 0.000000 1.000566 -0.062506 ) b(3) = ( 0.000000 0.000000 1.185936 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) C 4.00 12.01070 C( 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= 128 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1694194), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3388388), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5082583), wk = 0.0079365 k( 5) = ( 0.0000000 0.1667610 -0.0104177), wk = 0.0079365 k( 6) = ( 0.0000000 0.1667610 0.1590017), wk = 0.0079365 k( 7) = ( 0.0000000 0.1667610 0.3284211), wk = 0.0079365 k( 8) = ( 0.0000000 0.1667610 0.4978406), wk = 0.0079365 k( 9) = ( 0.0000000 0.1667610 -0.5186760), wk = 0.0079365 k( 10) = ( 0.0000000 0.1667610 -0.3492565), wk = 0.0079365 k( 11) = ( 0.0000000 0.1667610 -0.1798371), wk = 0.0079365 k( 12) = ( 0.0000000 0.3335221 -0.0208354), wk = 0.0079365 k( 13) = ( 0.0000000 0.3335221 0.1485840), wk = 0.0079365 k( 14) = ( 0.0000000 0.3335221 0.3180034), wk = 0.0079365 k( 15) = ( 0.0000000 0.3335221 0.4874229), wk = 0.0079365 k( 16) = ( 0.0000000 0.3335221 -0.5290937), wk = 0.0079365 k( 17) = ( 0.0000000 0.3335221 -0.3596742), wk = 0.0079365 k( 18) = ( 0.0000000 0.3335221 -0.1902548), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5002831 0.0312531), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5002831 0.2006725), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5002831 0.3700919), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5002831 0.5395114), wk = 0.0079365 k( 23) = ( 0.1666667 -0.0056098 -0.0104177), wk = 0.0079365 k( 24) = ( 0.1666667 -0.0056098 0.1590017), wk = 0.0079365 k( 25) = ( 0.1666667 -0.0056098 0.3284211), wk = 0.0079365 k( 26) = ( 0.1666667 -0.0056098 0.4978406), wk = 0.0079365 k( 27) = ( 0.1666667 -0.0056098 -0.5186760), wk = 0.0079365 k( 28) = ( 0.1666667 -0.0056098 -0.3492565), wk = 0.0079365 k( 29) = ( 0.1666667 -0.0056098 -0.1798371), wk = 0.0079365 k( 30) = ( 0.1666667 0.1611513 -0.0208354), wk = 0.0079365 k( 31) = ( 0.1666667 0.1611513 0.1485840), wk = 0.0079365 k( 32) = ( 0.1666667 0.1611513 0.3180034), wk = 0.0079365 k( 33) = ( 0.1666667 0.1611513 0.4874229), wk = 0.0079365 k( 34) = ( 0.1666667 0.1611513 -0.5290937), wk = 0.0079365 k( 35) = ( 0.1666667 0.1611513 -0.3596742), wk = 0.0079365 k( 36) = ( 0.1666667 0.1611513 -0.1902548), wk = 0.0079365 k( 37) = ( 0.1666667 0.3279123 -0.0312531), wk = 0.0079365 k( 38) = ( 0.1666667 0.3279123 0.1381663), wk = 0.0079365 k( 39) = ( 0.1666667 0.3279123 0.3075857), wk = 0.0079365 k( 40) = ( 0.1666667 0.3279123 0.4770052), wk = 0.0079365 k( 41) = ( 0.1666667 0.3279123 -0.5395114), wk = 0.0079365 k( 42) = ( 0.1666667 0.3279123 -0.3700919), wk = 0.0079365 k( 43) = ( 0.1666667 0.3279123 -0.2006725), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5058929 0.0208354), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5058929 0.1902548), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5058929 0.3596742), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5058929 0.5290937), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5058929 -0.4874229), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5058929 -0.3180034), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5058929 -0.1485840), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3391319 0.0104177), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3391319 0.1798371), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3391319 0.3492565), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3391319 0.5186760), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3391319 -0.4978406), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3391319 -0.3284211), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3391319 -0.1590017), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1723708 -0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1723708 0.1694194), wk = 0.0079365 k( 60) = ( 0.1666667 -0.1723708 0.3388388), wk = 0.0079365 k( 61) = ( 0.1666667 -0.1723708 0.5082583), wk = 0.0079365 k( 62) = ( 0.1666667 -0.1723708 -0.5082583), wk = 0.0079365 k( 63) = ( 0.1666667 -0.1723708 -0.3388388), wk = 0.0079365 k( 64) = ( 0.1666667 -0.1723708 -0.1694194), wk = 0.0079365 k( 65) = ( 0.3333333 -0.0112196 -0.0208354), wk = 0.0079365 k( 66) = ( 0.3333333 -0.0112196 0.1485840), wk = 0.0079365 k( 67) = ( 0.3333333 -0.0112196 0.3180034), wk = 0.0079365 k( 68) = ( 0.3333333 -0.0112196 0.4874229), wk = 0.0079365 k( 69) = ( 0.3333333 -0.0112196 -0.5290937), wk = 0.0079365 k( 70) = ( 0.3333333 -0.0112196 -0.3596742), wk = 0.0079365 k( 71) = ( 0.3333333 -0.0112196 -0.1902548), wk = 0.0079365 k( 72) = ( 0.3333333 0.1555415 -0.0312531), wk = 0.0079365 k( 73) = ( 0.3333333 0.1555415 0.1381663), wk = 0.0079365 k( 74) = ( 0.3333333 0.1555415 0.3075857), wk = 0.0079365 k( 75) = ( 0.3333333 0.1555415 0.4770052), wk = 0.0079365 k( 76) = ( 0.3333333 0.1555415 -0.5395114), wk = 0.0079365 k( 77) = ( 0.3333333 0.1555415 -0.3700919), wk = 0.0079365 k( 78) = ( 0.3333333 0.1555415 -0.2006725), wk = 0.0079365 k( 79) = ( 0.3333333 0.3223025 -0.0416708), wk = 0.0079365 k( 80) = ( 0.3333333 0.3223025 0.1277486), wk = 0.0079365 k( 81) = ( 0.3333333 0.3223025 0.2971680), wk = 0.0079365 k( 82) = ( 0.3333333 0.3223025 0.4665875), wk = 0.0079365 k( 83) = ( 0.3333333 0.3223025 -0.5499291), wk = 0.0079365 k( 84) = ( 0.3333333 0.3223025 -0.3805096), wk = 0.0079365 k( 85) = ( 0.3333333 0.3223025 -0.2110902), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5115027 0.0104177), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5115027 0.1798371), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5115027 0.3492565), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5115027 0.5186760), wk = 0.0079365 k( 90) = ( 0.3333333 -0.5115027 -0.4978406), wk = 0.0079365 k( 91) = ( 0.3333333 -0.5115027 -0.3284211), wk = 0.0079365 k( 92) = ( 0.3333333 -0.5115027 -0.1590017), wk = 0.0079365 k( 93) = ( 0.3333333 -0.3447417 0.0000000), wk = 0.0079365 k( 94) = ( 0.3333333 -0.3447417 0.1694194), wk = 0.0079365 k( 95) = ( 0.3333333 -0.3447417 0.3388388), wk = 0.0079365 k( 96) = ( 0.3333333 -0.3447417 0.5082583), wk = 0.0079365 k( 97) = ( 0.3333333 -0.3447417 -0.5082583), wk = 0.0079365 k( 98) = ( 0.3333333 -0.3447417 -0.3388388), wk = 0.0079365 k( 99) = ( 0.3333333 -0.3447417 -0.1694194), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1779806 -0.0104177), wk = 0.0079365 k( 101) = ( 0.3333333 -0.1779806 0.1590017), wk = 0.0079365 k( 102) = ( 0.3333333 -0.1779806 0.3284211), wk = 0.0079365 k( 103) = ( 0.3333333 -0.1779806 0.4978406), wk = 0.0079365 k( 104) = ( 0.3333333 -0.1779806 -0.5186760), wk = 0.0079365 k( 105) = ( 0.3333333 -0.1779806 -0.3492565), wk = 0.0079365 k( 106) = ( 0.3333333 -0.1779806 -0.1798371), wk = 0.0079365 k( 107) = ( -0.5000000 0.0168294 0.0312531), wk = 0.0039683 k( 108) = ( -0.5000000 0.0168294 0.2006725), wk = 0.0079365 k( 109) = ( -0.5000000 0.0168294 0.3700919), wk = 0.0079365 k( 110) = ( -0.5000000 0.0168294 0.5395114), wk = 0.0079365 k( 111) = ( -0.5000000 0.1835904 0.0208354), wk = 0.0079365 k( 112) = ( -0.5000000 0.1835904 0.1902548), wk = 0.0079365 k( 113) = ( -0.5000000 0.1835904 0.3596742), wk = 0.0079365 k( 114) = ( -0.5000000 0.1835904 0.5290937), wk = 0.0079365 k( 115) = ( -0.5000000 0.1835904 -0.4874229), wk = 0.0079365 k( 116) = ( -0.5000000 0.1835904 -0.3180034), wk = 0.0079365 k( 117) = ( -0.5000000 0.1835904 -0.1485840), wk = 0.0079365 k( 118) = ( -0.5000000 0.3503515 0.0104177), wk = 0.0079365 k( 119) = ( -0.5000000 0.3503515 0.1798371), wk = 0.0079365 k( 120) = ( -0.5000000 0.3503515 0.3492565), wk = 0.0079365 k( 121) = ( -0.5000000 0.3503515 0.5186760), wk = 0.0079365 k( 122) = ( -0.5000000 0.3503515 -0.4978406), wk = 0.0079365 k( 123) = ( -0.5000000 0.3503515 -0.3284211), wk = 0.0079365 k( 124) = ( -0.5000000 0.3503515 -0.1590017), wk = 0.0079365 k( 125) = ( -0.5000000 -0.4834538 0.0625062), wk = 0.0039683 k( 126) = ( -0.5000000 -0.4834538 0.2319256), wk = 0.0079365 k( 127) = ( -0.5000000 -0.4834538 0.4013450), wk = 0.0079365 k( 128) = ( -0.5000000 -0.4834538 0.5707645), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0079365 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0079365 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0079365 k( 9) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0079365 k( 10) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0079365 k( 11) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0079365 k( 12) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0079365 k( 13) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0079365 k( 14) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0079365 k( 15) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0079365 k( 16) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0079365 k( 17) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0079365 k( 18) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 23) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0079365 k( 24) = ( 0.1666667 0.0000000 0.1428571), wk = 0.0079365 k( 25) = ( 0.1666667 0.0000000 0.2857143), wk = 0.0079365 k( 26) = ( 0.1666667 0.0000000 0.4285714), wk = 0.0079365 k( 27) = ( 0.1666667 0.0000000 -0.4285714), wk = 0.0079365 k( 28) = ( 0.1666667 0.0000000 -0.2857143), wk = 0.0079365 k( 29) = ( 0.1666667 0.0000000 -0.1428571), wk = 0.0079365 k( 30) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0079365 k( 31) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0079365 k( 32) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0079365 k( 33) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0079365 k( 34) = ( 0.1666667 0.1666667 -0.4285714), wk = 0.0079365 k( 35) = ( 0.1666667 0.1666667 -0.2857143), wk = 0.0079365 k( 36) = ( 0.1666667 0.1666667 -0.1428571), wk = 0.0079365 k( 37) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0079365 k( 39) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0079365 k( 40) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0079365 k( 41) = ( 0.1666667 0.3333333 -0.4285714), wk = 0.0079365 k( 42) = ( 0.1666667 0.3333333 -0.2857143), wk = 0.0079365 k( 43) = ( 0.1666667 0.3333333 -0.1428571), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5000000 -0.4285714), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5000000 -0.2857143), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5000000 -0.1428571), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3333333 -0.4285714), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3333333 -0.2857143), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3333333 -0.1428571), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0079365 k( 60) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0079365 k( 61) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0079365 k( 62) = ( 0.1666667 -0.1666667 -0.4285714), wk = 0.0079365 k( 63) = ( 0.1666667 -0.1666667 -0.2857143), wk = 0.0079365 k( 64) = ( 0.1666667 -0.1666667 -0.1428571), wk = 0.0079365 k( 65) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0079365 k( 66) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0079365 k( 67) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0079365 k( 68) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0079365 k( 69) = ( 0.3333333 0.0000000 -0.4285714), wk = 0.0079365 k( 70) = ( 0.3333333 0.0000000 -0.2857143), wk = 0.0079365 k( 71) = ( 0.3333333 0.0000000 -0.1428571), wk = 0.0079365 k( 72) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0079365 k( 73) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0079365 k( 74) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0079365 k( 75) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0079365 k( 76) = ( 0.3333333 0.1666667 -0.4285714), wk = 0.0079365 k( 77) = ( 0.3333333 0.1666667 -0.2857143), wk = 0.0079365 k( 78) = ( 0.3333333 0.1666667 -0.1428571), wk = 0.0079365 k( 79) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 80) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0079365 k( 81) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0079365 k( 82) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0079365 k( 83) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0079365 k( 84) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0079365 k( 85) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0079365 k( 90) = ( 0.3333333 -0.5000000 -0.4285714), wk = 0.0079365 k( 91) = ( 0.3333333 -0.5000000 -0.2857143), wk = 0.0079365 k( 92) = ( 0.3333333 -0.5000000 -0.1428571), wk = 0.0079365 k( 93) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0079365 k( 94) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0079365 k( 95) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0079365 k( 96) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0079365 k( 97) = ( 0.3333333 -0.3333333 -0.4285714), wk = 0.0079365 k( 98) = ( 0.3333333 -0.3333333 -0.2857143), wk = 0.0079365 k( 99) = ( 0.3333333 -0.3333333 -0.1428571), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0079365 k( 101) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0079365 k( 102) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0079365 k( 103) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0079365 k( 104) = ( 0.3333333 -0.1666667 -0.4285714), wk = 0.0079365 k( 105) = ( 0.3333333 -0.1666667 -0.2857143), wk = 0.0079365 k( 106) = ( 0.3333333 -0.1666667 -0.1428571), wk = 0.0079365 k( 107) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0039683 k( 108) = ( -0.5000000 -0.0000000 0.1428571), wk = 0.0079365 k( 109) = ( -0.5000000 -0.0000000 0.2857143), wk = 0.0079365 k( 110) = ( -0.5000000 -0.0000000 0.4285714), wk = 0.0079365 k( 111) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0079365 k( 112) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0079365 k( 113) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0079365 k( 114) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0079365 k( 115) = ( -0.5000000 0.1666667 -0.4285714), wk = 0.0079365 k( 116) = ( -0.5000000 0.1666667 -0.2857143), wk = 0.0079365 k( 117) = ( -0.5000000 0.1666667 -0.1428571), wk = 0.0079365 k( 118) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0079365 k( 119) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0079365 k( 120) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0079365 k( 121) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0079365 k( 122) = ( -0.5000000 0.3333333 -0.4285714), wk = 0.0079365 k( 123) = ( -0.5000000 0.3333333 -0.2857143), wk = 0.0079365 k( 124) = ( -0.5000000 0.3333333 -0.1428571), wk = 0.0079365 k( 125) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 126) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 127) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 128) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 75715 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 416, 48) NL pseudopotentials 0.40 Mb ( 208, 126) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1577) G-vector shells 0.01 Mb ( 1478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 416, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 126, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.98152, renormalised to 40.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 54.1 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 99.9 secs total energy = -201.71402588 Ry Harris-Foulkes estimate = -202.29307587 Ry estimated scf accuracy < 1.43901706 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 2.8 total cpu time spent up to now is 141.4 secs total energy = -201.79142334 Ry Harris-Foulkes estimate = -201.87849470 Ry estimated scf accuracy < 0.20862132 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.8 total cpu time spent up to now is 210.1 secs total energy = -201.93991075 Ry Harris-Foulkes estimate = -201.97727928 Ry estimated scf accuracy < 0.14639587 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 238.6 secs total energy = -201.89783367 Ry Harris-Foulkes estimate = -201.94320220 Ry estimated scf accuracy < 0.07577747 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.1 total cpu time spent up to now is 299.3 secs total energy = -201.96945686 Ry Harris-Foulkes estimate = -202.05389326 Ry estimated scf accuracy < 0.37160841 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.5 total cpu time spent up to now is 328.6 secs total energy = -201.86456663 Ry Harris-Foulkes estimate = -201.97366457 Ry estimated scf accuracy < 0.21555212 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.9 total cpu time spent up to now is 385.3 secs total energy = -201.94051149 Ry Harris-Foulkes estimate = -201.95046259 Ry estimated scf accuracy < 0.02335839 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 3.2 total cpu time spent up to now is 420.4 secs total energy = -201.94247012 Ry Harris-Foulkes estimate = -201.94340181 Ry estimated scf accuracy < 0.00160949 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 4.6 total cpu time spent up to now is 481.9 secs total energy = -201.94330429 Ry Harris-Foulkes estimate = -201.94384985 Ry estimated scf accuracy < 0.00094418 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 4.0 total cpu time spent up to now is 527.6 secs total energy = -201.94359369 Ry Harris-Foulkes estimate = -201.94361638 Ry estimated scf accuracy < 0.00009685 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 565.4 secs total energy = -201.94359030 Ry Harris-Foulkes estimate = -201.94361052 Ry estimated scf accuracy < 0.00004937 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.9 total cpu time spent up to now is 599.2 secs total energy = -201.94360145 Ry Harris-Foulkes estimate = -201.94359702 Ry estimated scf accuracy < 0.00000426 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.9 total cpu time spent up to now is 648.4 secs total energy = -201.94359910 Ry Harris-Foulkes estimate = -201.94360374 Ry estimated scf accuracy < 0.00001302 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.1 total cpu time spent up to now is 684.8 secs total energy = -201.94359966 Ry Harris-Foulkes estimate = -201.94360019 Ry estimated scf accuracy < 0.00000170 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 720.6 secs total energy = -201.94359978 Ry Harris-Foulkes estimate = -201.94359993 Ry estimated scf accuracy < 0.00000036 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.96E-10, avg # of iterations = 4.0 total cpu time spent up to now is 762.6 secs total energy = -201.94359995 Ry Harris-Foulkes estimate = -201.94359997 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 812.3 secs total energy = -201.94359998 Ry Harris-Foulkes estimate = -201.94359997 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 1.5 total cpu time spent up to now is 843.1 secs total energy = -201.94359997 Ry Harris-Foulkes estimate = -201.94359998 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 871.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9535 PWs) bands (ev): -40.7671 -40.7671 -40.7510 -40.7510 -39.7368 -39.7368 -39.7098 -39.7098 -17.8092 -17.8092 -14.3975 -14.3975 -14.1322 -14.1322 -13.4402 -13.4402 -4.7947 -4.7947 -2.2583 -2.2583 -2.2402 -2.2402 -1.8503 -1.8503 0.1119 0.1119 0.7405 0.7405 1.7820 1.7820 1.9720 1.9720 2.4157 2.4157 2.5003 2.5003 2.7675 2.7675 2.8089 2.8089 7.9043 7.9043 10.3205 10.3205 10.6750 10.6750 11.2071 11.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1694 ( 9504 PWs) bands (ev): -40.7647 -40.7647 -40.7491 -40.7491 -39.7392 -39.7392 -39.7118 -39.7118 -17.7822 -17.7822 -14.3897 -14.3897 -14.1220 -14.1219 -13.5015 -13.5014 -4.7474 -4.7473 -2.3406 -2.3399 -2.3228 -2.3227 -1.8894 -1.8887 0.1540 0.1546 0.8133 0.8136 1.6814 1.6831 1.8758 1.8788 2.4578 2.4609 2.4726 2.4819 2.7833 2.7902 2.8458 2.8478 8.2073 8.2074 10.3246 10.3252 10.8737 10.8745 11.2707 11.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3388 ( 9473 PWs) bands (ev): -40.7595 -40.7595 -40.7446 -40.7446 -39.7447 -39.7447 -39.7165 -39.7165 -17.7193 -17.7193 -14.3720 -14.3720 -14.0980 -14.0979 -13.6410 -13.6409 -4.6390 -4.6390 -2.5147 -2.5140 -2.5002 -2.5001 -1.9663 -1.9657 0.2543 0.2552 0.9195 0.9208 1.5203 1.5225 1.7682 1.7735 2.2245 2.2304 2.4223 2.4252 2.9801 2.9814 2.9923 2.9930 8.8919 8.8922 10.3828 10.3832 11.3886 11.3899 11.5069 11.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5083 ( 9484 PWs) bands (ev): -40.7552 -40.7552 -40.7411 -40.7411 -39.7491 -39.7491 -39.7203 -39.7203 -17.6663 -17.6663 -14.3577 -14.3577 -14.0767 -14.0767 -13.7560 -13.7559 -4.5503 -4.5503 -2.6449 -2.6446 -2.6351 -2.6351 -2.0195 -2.0192 0.3442 0.3447 0.9302 0.9311 1.4136 1.4146 1.7124 1.7154 2.1105 2.1130 2.3538 2.3550 3.0982 3.0984 3.1075 3.1078 9.5060 9.5062 10.4393 10.4393 11.8725 11.8743 11.9262 11.9270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.0104 ( 9485 PWs) bands (ev): -40.7663 -40.7663 -40.7517 -40.7517 -39.7359 -39.7359 -39.7106 -39.7106 -17.8145 -17.8145 -14.3967 -14.3966 -14.1305 -14.1304 -13.4379 -13.4379 -4.7325 -4.7325 -2.3111 -2.3056 -2.2384 -2.2323 -1.9144 -1.9125 0.1517 0.1527 0.7451 0.7465 1.6570 1.6641 1.8851 1.8942 2.4361 2.4422 2.5152 2.5172 2.7660 2.7710 2.8636 2.8699 8.1339 8.1343 10.5291 10.5293 10.7573 10.7580 11.2868 11.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1590 ( 9507 PWs) bands (ev): -40.7640 -40.7640 -40.7497 -40.7497 -39.7383 -39.7383 -39.7127 -39.7127 -17.7891 -17.7891 -14.3894 -14.3893 -14.1207 -14.1206 -13.4898 -13.4897 -4.7190 -4.7189 -2.4351 -2.4319 -2.3189 -2.3152 -1.9405 -1.9391 0.1639 0.1653 0.8419 0.8434 1.5594 1.5700 1.7965 1.8087 2.4542 2.4605 2.6231 2.6300 2.7861 2.7927 2.9989 3.0044 8.2935 8.2941 10.4492 10.4494 10.9180 10.9188 11.5487 11.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.3284 ( 9491 PWs) bands (ev): -40.7589 -40.7589 -40.7452 -40.7452 -39.7437 -39.7437 -39.7174 -39.7174 -17.7262 -17.7262 -14.3732 -14.3731 -14.0991 -14.0990 -13.6238 -13.6238 -4.6311 -4.6309 -2.6301 -2.6293 -2.4843 -2.4832 -2.0039 -2.0028 0.2511 0.2530 0.9595 0.9625 1.4627 1.4729 1.6934 1.7044 2.2946 2.2988 2.5181 2.5211 2.9707 2.9744 3.1816 3.1861 8.8063 8.8071 10.5195 10.5200 11.2775 11.2792 11.9037 11.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.4978 ( 9489 PWs) bands (ev): -40.7547 -40.7547 -40.7416 -40.7416 -39.7481 -39.7481 -39.7212 -39.7212 -17.6714 -17.6713 -14.3602 -14.3602 -14.0821 -14.0820 -13.7396 -13.7396 -4.5341 -4.5338 -2.7496 -2.7481 -2.6099 -2.6083 -2.0519 -2.0506 0.3587 0.3609 0.9677 0.9712 1.4213 1.4250 1.6223 1.6288 2.1688 2.1734 2.4116 2.4175 3.0377 3.0435 3.2618 3.2668 9.3481 9.3495 10.6360 10.6371 11.6149 11.6174 12.1316 12.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.5187 ( 9494 PWs) bands (ev): -40.7547 -40.7547 -40.7416 -40.7416 -39.7481 -39.7481 -39.7212 -39.7212 -17.6690 -17.6690 -14.3606 -14.3606 -14.0818 -14.0817 -13.7489 -13.7488 -4.5033 -4.5030 -2.7104 -2.7066 -2.6055 -2.6013 -2.0656 -2.0640 0.4037 0.4058 0.9453 0.9467 1.4098 1.4127 1.6130 1.6158 2.1477 2.1526 2.3804 2.3885 2.9850 2.9932 3.1845 3.1910 9.4876 9.4889 10.5758 10.5771 11.8085 11.8106 11.9162 11.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.3493 ( 9479 PWs) bands (ev): -40.7588 -40.7588 -40.7453 -40.7453 -39.7437 -39.7437 -39.7174 -39.7174 -17.7212 -17.7212 -14.3738 -14.3738 -14.0989 -14.0988 -13.6445 -13.6445 -4.5617 -4.5615 -2.5387 -2.5339 -2.4715 -2.4663 -2.0354 -2.0338 0.3394 0.3413 0.8945 0.8963 1.4831 1.4861 1.6934 1.6979 2.2242 2.2308 2.4281 2.4350 2.8733 2.8830 2.9791 2.9875 9.0441 9.0447 10.5505 10.5513 11.2736 11.2753 11.7473 11.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.1798 ( 9480 PWs) bands (ev): -40.7640 -40.7640 -40.7498 -40.7498 -39.7383 -39.7383 -39.7126 -39.7126 -17.7854 -17.7854 -14.3898 -14.3897 -14.1208 -14.1207 -13.5064 -13.5063 -4.6632 -4.6631 -2.3575 -2.3556 -2.3034 -2.3009 -1.9650 -1.9632 0.2254 0.2268 0.7878 0.7890 1.6102 1.6141 1.8166 1.8223 2.3975 2.4017 2.4941 2.5001 2.7289 2.7366 2.8261 2.8280 8.4598 8.4602 10.5855 10.5865 10.8299 10.8312 11.3892 11.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.0208 ( 9498 PWs) bands (ev): -40.7644 -40.7644 -40.7535 -40.7535 -39.7340 -39.7340 -39.7124 -39.7124 -17.8251 -17.8251 -14.3917 -14.3916 -14.1314 -14.1314 -13.4323 -13.4323 -4.6005 -4.6004 -2.3577 -2.3524 -2.2699 -2.2637 -2.0550 -2.0526 0.2455 0.2466 0.7657 0.7672 1.3719 1.3758 1.7776 1.7825 2.4225 2.4267 2.4910 2.4929 2.8358 2.8393 3.0180 3.0216 8.5309 8.5314 10.7904 10.7907 11.1781 11.1788 11.8281 11.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335 0.1486 ( 9508 PWs) bands (ev): -40.7623 -40.7623 -40.7514 -40.7514 -39.7363 -39.7363 -39.7145 -39.7145 -17.7992 -17.7992 -14.3847 -14.3847 -14.1243 -14.1242 -13.4814 -13.4814 -4.6027 -4.6027 -2.5168 -2.5131 -2.3187 -2.3142 -2.0614 -2.0592 0.2503 0.2516 0.8640 0.8655 1.2957 1.3049 1.7418 1.7530 2.4307 2.4357 2.6313 2.6370 2.8465 2.8550 3.1225 3.1272 8.5732 8.5739 10.9477 10.9481 11.1887 11.1897 11.8959 11.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335 0.3180 ( 9485 PWs) bands (ev): -40.7574 -40.7574 -40.7467 -40.7467 -39.7416 -39.7416 -39.7194 -39.7194 -17.7350 -17.7350 -14.3701 -14.3701 -14.1096 -14.1095 -13.6077 -13.6077 -4.5462 -4.5461 -2.7357 -2.7340 -2.4563 -2.4540 -2.1062 -2.1048 0.3325 0.3343 0.9712 0.9759 1.2594 1.2707 1.6710 1.6830 2.3108 2.3164 2.6677 2.6722 2.8976 2.9004 3.3165 3.3190 8.8298 8.8307 10.8881 10.8887 11.5419 11.5439 12.1119 12.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335 0.4874 ( 9499 PWs) bands (ev): -40.7534 -40.7534 -40.7429 -40.7429 -39.7458 -39.7458 -39.7233 -39.7233 -17.6790 -17.6790 -14.3594 -14.3593 -14.1010 -14.1009 -13.7138 -13.7138 -4.4733 -4.4731 -2.8707 -2.8705 -2.5693 -2.5689 -2.1377 -2.1365 0.4378 0.4399 0.9911 0.9966 1.2967 1.3038 1.5782 1.5838 2.2392 2.2415 2.5208 2.5217 2.9786 2.9807 3.4171 3.4196 9.1640 9.1651 10.9131 10.9145 11.5614 11.5627 12.2637 12.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.5291 ( 9509 PWs) bands (ev): -40.7534 -40.7534 -40.7429 -40.7429 -39.7459 -39.7459 -39.7233 -39.7233 -17.6767 -17.6767 -14.3604 -14.3603 -14.1001 -14.1000 -13.7231 -13.7230 -4.4408 -4.4405 -2.8391 -2.8372 -2.5685 -2.5662 -2.1420 -2.1404 0.4880 0.4902 0.9766 0.9783 1.2829 1.2909 1.5629 1.5724 2.2182 2.2231 2.4625 2.4688 2.9310 2.9356 3.3468 3.3500 9.2861 9.2876 10.9140 10.9161 11.6303 11.6323 12.0574 12.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.3597 ( 9494 PWs) bands (ev): -40.7573 -40.7573 -40.7467 -40.7467 -39.7416 -39.7416 -39.7194 -39.7194 -17.7300 -17.7300 -14.3720 -14.3719 -14.1080 -14.1079 -13.6286 -13.6286 -4.4727 -4.4724 -2.6488 -2.6449 -2.4574 -2.4527 -2.1252 -2.1232 0.4372 0.4394 0.8973 0.9002 1.2968 1.3052 1.6276 1.6398 2.2497 2.2572 2.5463 2.5528 2.8115 2.8154 3.1463 3.1482 9.0437 9.0447 10.9503 10.9514 11.5369 11.5384 11.8662 11.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3335-0.1903 ( 9490 PWs) bands (ev): -40.7622 -40.7622 -40.7514 -40.7514 -39.7364 -39.7364 -39.7145 -39.7145 -17.7955 -17.7955 -14.3858 -14.3857 -14.1234 -14.1234 -13.4983 -13.4982 -4.5432 -4.5429 -2.4119 -2.4073 -2.3351 -2.3303 -2.0913 -2.0898 0.3258 0.3275 0.7925 0.7943 1.3605 1.3627 1.7048 1.7093 2.3732 2.3772 2.5782 2.5817 2.7360 2.7434 2.9881 2.9910 8.7262 8.7267 10.8614 10.8619 11.1903 11.1911 11.9207 11.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.0313 ( 9486 PWs) bands (ev): -40.7633 -40.7633 -40.7546 -40.7546 -39.7330 -39.7330 -39.7134 -39.7134 -17.8305 -17.8305 -14.3873 -14.3873 -14.1341 -14.1341 -13.4290 -13.4290 -4.5300 -4.5300 -2.3489 -2.3489 -2.3044 -2.3044 -2.1331 -2.1331 0.3062 0.3062 0.7821 0.7821 1.2072 1.2072 1.7433 1.7433 2.3977 2.3977 2.4777 2.4777 2.8864 2.8864 3.0983 3.0983 8.6894 8.6894 10.9027 10.9027 11.6538 11.6538 12.4173 12.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.2007 ( 9493 PWs) bands (ev): -40.7612 -40.7612 -40.7525 -40.7525 -39.7352 -39.7352 -39.7156 -39.7156 -17.8024 -17.8024 -14.3809 -14.3809 -14.1282 -14.1282 -13.4851 -13.4850 -4.5107 -4.5106 -2.5044 -2.4998 -2.3266 -2.3208 -2.1392 -2.1371 0.3462 0.3469 0.8366 0.8376 1.1752 1.1801 1.7023 1.7103 2.3991 2.4037 2.5713 2.5750 2.8434 2.8487 3.1341 3.1364 8.7499 8.7503 11.1689 11.1700 11.4663 11.4673 12.3363 12.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.3701 ( 9502 PWs) bands (ev): -40.7564 -40.7564 -40.7476 -40.7476 -39.7404 -39.7404 -39.7206 -39.7206 -17.7369 -17.7369 -14.3669 -14.3669 -14.1176 -14.1175 -13.6092 -13.6091 -4.4654 -4.4653 -2.7443 -2.7417 -2.4432 -2.4398 -2.1622 -2.1608 0.4383 0.4391 0.9167 0.9205 1.1743 1.1814 1.6556 1.6674 2.2791 2.2859 2.6729 2.6788 2.8174 2.8217 3.3129 3.3135 8.9292 8.9300 11.1533 11.1547 11.7480 11.7500 12.0576 12.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5003 0.5395 ( 9498 PWs) bands (ev): -40.7526 -40.7526 -40.7436 -40.7436 -39.7445 -39.7445 -39.7246 -39.7246 -17.6817 -17.6817 -14.3564 -14.3563 -14.1137 -14.1137 -13.7048 -13.7048 -4.4276 -4.4275 -2.9068 -2.9060 -2.5494 -2.5483 -2.1820 -2.1816 0.5117 0.5120 0.9723 0.9757 1.2133 1.2193 1.5767 1.5827 2.2419 2.2454 2.5433 2.5467 2.9485 2.9500 3.4624 3.4626 9.1292 9.1297 10.9642 10.9648 11.7007 11.7012 12.2382 12.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056-0.0104 ( 9485 PWs) bands (ev): -40.7663 -40.7663 -40.7517 -40.7517 -39.7359 -39.7359 -39.7106 -39.7106 -17.8145 -17.8145 -14.3967 -14.3966 -14.1305 -14.1304 -13.4379 -13.4379 -4.7325 -4.7325 -2.3111 -2.3056 -2.2384 -2.2323 -1.9144 -1.9125 0.1517 0.1527 0.7451 0.7465 1.6570 1.6641 1.8851 1.8942 2.4361 2.4422 2.5152 2.5172 2.7660 2.7710 2.8636 2.8699 8.1339 8.1343 10.5291 10.5293 10.7573 10.7580 11.2868 11.2881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056 0.1590 ( 9507 PWs) bands (ev): -40.7640 -40.7640 -40.7497 -40.7497 -39.7383 -39.7383 -39.7127 -39.7127 -17.7891 -17.7891 -14.3894 -14.3893 -14.1207 -14.1206 -13.4898 -13.4897 -4.7190 -4.7189 -2.4351 -2.4319 -2.3189 -2.3152 -1.9405 -1.9391 0.1639 0.1653 0.8419 0.8434 1.5594 1.5700 1.7965 1.8087 2.4542 2.4605 2.6231 2.6300 2.7861 2.7927 2.9989 3.0044 8.2935 8.2941 10.4492 10.4494 10.9180 10.9188 11.5487 11.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056 0.3284 ( 9491 PWs) bands (ev): -40.7589 -40.7589 -40.7452 -40.7452 -39.7437 -39.7437 -39.7174 -39.7174 -17.7262 -17.7262 -14.3732 -14.3731 -14.0991 -14.0990 -13.6238 -13.6238 -4.6311 -4.6309 -2.6301 -2.6293 -2.4843 -2.4832 -2.0039 -2.0028 0.2511 0.2530 0.9595 0.9625 1.4627 1.4729 1.6934 1.7044 2.2946 2.2988 2.5181 2.5211 2.9707 2.9744 3.1816 3.1861 8.8063 8.8071 10.5195 10.5200 11.2775 11.2792 11.9037 11.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056 0.4978 ( 9489 PWs) bands (ev): -40.7547 -40.7547 -40.7416 -40.7416 -39.7481 -39.7481 -39.7212 -39.7212 -17.6714 -17.6713 -14.3602 -14.3602 -14.0821 -14.0820 -13.7396 -13.7396 -4.5341 -4.5338 -2.7496 -2.7481 -2.6099 -2.6083 -2.0519 -2.0506 0.3587 0.3609 0.9677 0.9712 1.4213 1.4250 1.6223 1.6288 2.1688 2.1734 2.4116 2.4175 3.0377 3.0435 3.2618 3.2668 9.3481 9.3495 10.6360 10.6371 11.6149 11.6174 12.1316 12.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056-0.5187 ( 9494 PWs) bands (ev): -40.7547 -40.7547 -40.7416 -40.7416 -39.7481 -39.7481 -39.7212 -39.7212 -17.6690 -17.6690 -14.3606 -14.3606 -14.0818 -14.0817 -13.7489 -13.7488 -4.5033 -4.5030 -2.7104 -2.7066 -2.6055 -2.6013 -2.0656 -2.0640 0.4037 0.4058 0.9453 0.9467 1.4098 1.4127 1.6130 1.6158 2.1477 2.1526 2.3804 2.3885 2.9850 2.9932 3.1845 3.1910 9.4876 9.4889 10.5758 10.5771 11.8085 11.8106 11.9162 11.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056-0.3493 ( 9479 PWs) bands (ev): -40.7588 -40.7588 -40.7453 -40.7453 -39.7437 -39.7437 -39.7174 -39.7174 -17.7212 -17.7212 -14.3738 -14.3738 -14.0989 -14.0988 -13.6445 -13.6445 -4.5617 -4.5615 -2.5387 -2.5339 -2.4715 -2.4663 -2.0354 -2.0338 0.3394 0.3413 0.8945 0.8963 1.4831 1.4861 1.6934 1.6979 2.2242 2.2308 2.4281 2.4350 2.8733 2.8830 2.9791 2.9875 9.0441 9.0447 10.5505 10.5513 11.2736 11.2753 11.7473 11.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0056-0.1798 ( 9480 PWs) bands (ev): -40.7640 -40.7640 -40.7498 -40.7498 -39.7383 -39.7383 -39.7126 -39.7126 -17.7854 -17.7854 -14.3898 -14.3897 -14.1208 -14.1207 -13.5064 -13.5063 -4.6632 -4.6631 -2.3575 -2.3556 -2.3034 -2.3009 -1.9650 -1.9632 0.2254 0.2268 0.7878 0.7890 1.6102 1.6141 1.8166 1.8223 2.3975 2.4017 2.4941 2.5001 2.7289 2.7366 2.8261 2.8280 8.4598 8.4602 10.5855 10.5865 10.8299 10.8312 11.3892 11.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612-0.0208 ( 9490 PWs) bands (ev): -40.7658 -40.7658 -40.7521 -40.7521 -39.7356 -39.7356 -39.7109 -39.7109 -17.8205 -17.8205 -14.3880 -14.3880 -14.1348 -14.1348 -13.4360 -13.4360 -4.6812 -4.6811 -2.3507 -2.3495 -2.2394 -2.2391 -1.9745 -1.9719 0.1903 0.1905 0.7652 0.7666 1.6014 1.6031 1.7278 1.7300 2.5455 2.5483 2.5669 2.5728 2.7641 2.7658 2.8618 2.8692 8.3274 8.3275 10.6460 10.6464 11.1090 11.1104 11.1257 11.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612 0.1486 ( 9505 PWs) bands (ev): -40.7636 -40.7636 -40.7501 -40.7501 -39.7379 -39.7379 -39.7130 -39.7130 -17.7967 -17.7967 -14.3805 -14.3805 -14.1260 -14.1260 -13.4787 -13.4787 -4.7019 -4.7018 -2.4648 -2.4645 -2.3613 -2.3611 -2.0037 -2.0023 0.1723 0.1731 0.8853 0.8864 1.5583 1.5601 1.6305 1.6318 2.5454 2.5487 2.6716 2.6783 2.9662 2.9665 3.0127 3.0186 8.3581 8.3582 10.5484 10.5490 11.1562 11.1564 11.5590 11.5604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612 0.3180 ( 9516 PWs) bands (ev): -40.7586 -40.7586 -40.7455 -40.7455 -39.7432 -39.7432 -39.7178 -39.7178 -17.7338 -17.7338 -14.3637 -14.3637 -14.1081 -14.1081 -13.6081 -13.6080 -4.6359 -4.6358 -2.6447 -2.6444 -2.5489 -2.5487 -2.0577 -2.0571 0.2374 0.2385 1.0198 1.0227 1.5080 1.5091 1.5492 1.5524 2.3653 2.3675 2.6071 2.6101 3.1765 3.1792 3.1929 3.1936 8.6955 8.6961 10.6226 10.6237 11.4729 11.4735 11.9453 11.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612 0.4874 ( 9494 PWs) bands (ev): -40.7544 -40.7544 -40.7419 -40.7419 -39.7475 -39.7475 -39.7217 -39.7217 -17.6772 -17.6772 -14.3501 -14.3501 -14.0964 -14.0964 -13.7255 -13.7255 -4.5340 -4.5338 -2.7523 -2.7518 -2.6629 -2.6626 -2.0912 -2.0909 0.3458 0.3469 1.0097 1.0154 1.4771 1.4776 1.5267 1.5335 2.2467 2.2492 2.4508 2.4521 3.2090 3.2104 3.2318 3.2330 9.1643 9.1656 10.6898 10.6912 11.8453 11.8473 11.9204 11.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612-0.5291 ( 9490 PWs) bands (ev): -40.7544 -40.7544 -40.7419 -40.7419 -39.7476 -39.7476 -39.7217 -39.7217 -17.6725 -17.6725 -14.3502 -14.3502 -14.0977 -14.0976 -13.7430 -13.7429 -4.4750 -4.4748 -2.6971 -2.6967 -2.6272 -2.6269 -2.1079 -2.1074 0.4233 0.4239 0.9477 0.9514 1.4611 1.4612 1.5322 1.5364 2.2312 2.2321 2.3528 2.3529 3.0865 3.0869 3.1002 3.1022 9.3693 9.3706 10.6138 10.6151 11.8023 11.8033 12.0953 12.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612-0.3597 ( 9459 PWs) bands (ev): -40.7585 -40.7585 -40.7456 -40.7456 -39.7433 -39.7433 -39.7177 -39.7177 -17.7238 -17.7238 -14.3639 -14.3639 -14.1102 -14.1101 -13.6482 -13.6481 -4.5009 -4.5008 -2.5138 -2.5136 -2.4635 -2.4631 -2.1032 -2.1020 0.3957 0.3959 0.8804 0.8809 1.4903 1.4906 1.6107 1.6116 2.2847 2.2866 2.3825 2.3825 2.8795 2.8816 2.9000 2.9011 9.0721 9.0724 10.6506 10.6513 11.4541 11.4545 11.7939 11.7957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1612-0.1903 ( 9474 PWs) bands (ev): -40.7636 -40.7636 -40.7501 -40.7501 -39.7380 -39.7380 -39.7129 -39.7129 -17.7892 -17.7892 -14.3807 -14.3807 -14.1273 -14.1273 -13.5115 -13.5114 -4.5915 -4.5914 -2.3631 -2.3617 -2.2868 -2.2864 -2.0364 -2.0337 0.2862 0.2864 0.7852 0.7859 1.5677 1.5683 1.7153 1.7155 2.4587 2.4590 2.4669 2.4720 2.6845 2.6875 2.7927 2.7969 8.6325 8.6326 10.7628 10.7637 10.9762 10.9765 11.3757 11.3772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279-0.0313 ( 9506 PWs) bands (ev): -40.7643 -40.7643 -40.7536 -40.7536 -39.7341 -39.7341 -39.7123 -39.7123 -17.8316 -17.8316 -14.3808 -14.3808 -14.1352 -14.1352 -13.4319 -13.4319 -4.5631 -4.5630 -2.4260 -2.4234 -2.2602 -2.2584 -2.0866 -2.0832 0.2829 0.2835 0.7802 0.7815 1.3422 1.3442 1.6222 1.6241 2.5471 2.5506 2.5984 2.6045 2.8374 2.8441 2.9852 2.9923 8.5505 8.5515 10.9473 10.9477 11.3673 11.3682 11.8138 11.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.1382 ( 9516 PWs) bands (ev): -40.7622 -40.7622 -40.7514 -40.7514 -39.7363 -39.7363 -39.7145 -39.7145 -17.8073 -17.8073 -14.3738 -14.3738 -14.1288 -14.1288 -13.4720 -13.4720 -4.6003 -4.6003 -2.5342 -2.5312 -2.3684 -2.3657 -2.1275 -2.1250 0.2616 0.2624 0.8966 0.8976 1.3190 1.3265 1.5891 1.5974 2.5572 2.5595 2.7336 2.7424 2.9785 2.9910 3.1154 3.1236 8.5275 8.5283 11.0325 11.0336 11.4152 11.4156 11.8577 11.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.3076 ( 9514 PWs) bands (ev): -40.7573 -40.7573 -40.7467 -40.7467 -39.7415 -39.7415 -39.7195 -39.7195 -17.7431 -17.7431 -14.3583 -14.3583 -14.1180 -14.1180 -13.5937 -13.5937 -4.5668 -4.5667 -2.7173 -2.7151 -2.5359 -2.5337 -2.1828 -2.1814 0.3232 0.3242 1.0286 1.0318 1.3223 1.3323 1.5614 1.5732 2.3895 2.3941 2.7319 2.7375 3.1136 3.1166 3.3323 3.3339 8.6710 8.6715 10.9441 10.9445 11.6998 11.7013 11.9619 11.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279 0.4770 ( 9505 PWs) bands (ev): -40.7534 -40.7534 -40.7429 -40.7429 -39.7456 -39.7456 -39.7235 -39.7235 -17.6853 -17.6853 -14.3460 -14.3460 -14.1152 -14.1152 -13.7018 -13.7018 -4.4908 -4.4907 -2.8377 -2.8368 -2.6360 -2.6350 -2.2053 -2.2044 0.4287 0.4297 1.0390 1.0449 1.3696 1.3770 1.5301 1.5379 2.2725 2.2776 2.5701 2.5753 3.1390 3.1398 3.4099 3.4110 8.9493 8.9498 10.8316 10.8318 11.6374 11.6392 12.0956 12.0969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279-0.5395 ( 9512 PWs) bands (ev): -40.7533 -40.7533 -40.7429 -40.7429 -39.7457 -39.7457 -39.7234 -39.7234 -17.6806 -17.6806 -14.3462 -14.3462 -14.1171 -14.1170 -13.7184 -13.7184 -4.4333 -4.4331 -2.7973 -2.7967 -2.5940 -2.5928 -2.2075 -2.2064 0.5055 0.5061 0.9849 0.9883 1.3461 1.3547 1.5321 1.5417 2.2693 2.2709 2.4403 2.4427 3.0111 3.0123 3.3001 3.3018 9.0749 9.0757 10.8422 10.8427 11.6553 11.6578 12.1833 12.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279-0.3701 ( 9507 PWs) bands (ev): -40.7572 -40.7572 -40.7468 -40.7468 -39.7415 -39.7415 -39.7194 -39.7194 -17.7331 -17.7331 -14.3586 -14.3586 -14.1205 -14.1205 -13.6330 -13.6330 -4.4327 -4.4325 -2.6111 -2.6085 -2.4432 -2.4391 -2.2035 -2.2009 0.4838 0.4841 0.8952 0.8961 1.3132 1.3228 1.5767 1.5891 2.3171 2.3232 2.4767 2.4808 2.8125 2.8140 3.0951 3.0966 8.9064 8.9071 10.9898 10.9902 11.7380 11.7393 11.9710 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3279-0.2007 ( 9499 PWs) bands (ev): -40.7621 -40.7621 -40.7515 -40.7515 -39.7364 -39.7364 -39.7145 -39.7145 -17.7998 -17.7998 -14.3740 -14.3740 -14.1301 -14.1300 -13.5046 -13.5046 -4.4878 -4.4877 -2.4292 -2.4260 -2.3166 -2.3132 -2.1387 -2.1351 0.3790 0.3797 0.7957 0.7963 1.3319 1.3367 1.6099 1.6167 2.4523 2.4568 2.5623 2.5719 2.7088 2.7173 2.9452 2.9493 8.6957 8.6966 11.0593 11.0598 11.3566 11.3571 11.8838 11.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059 0.0208 ( 9508 PWs) bands (ev): -40.7630 -40.7630 -40.7548 -40.7548 -39.7327 -39.7327 -39.7135 -39.7135 -17.8367 -17.8367 -14.3826 -14.3825 -14.1309 -14.1308 -13.4298 -13.4298 -4.4950 -4.4950 -2.4547 -2.4512 -2.2958 -2.2939 -2.1249 -2.1213 0.3410 0.3416 0.7734 0.7747 1.1735 1.1763 1.6221 1.6257 2.5074 2.5123 2.5950 2.5991 2.8957 2.8995 3.0675 3.0702 8.5682 8.5699 11.1290 11.1295 11.8228 11.8234 12.3294 12.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059 0.1903 ( 9509 PWs) bands (ev): -40.7610 -40.7610 -40.7526 -40.7526 -39.7350 -39.7350 -39.7158 -39.7158 -17.8102 -17.8102 -14.3770 -14.3769 -14.1250 -14.1249 -13.4766 -13.4766 -4.5121 -4.5120 -2.5282 -2.5232 -2.3773 -2.3727 -2.1937 -2.1905 0.3622 0.3636 0.8458 0.8480 1.1873 1.1897 1.5860 1.5905 2.5424 2.5454 2.7029 2.7121 2.9329 2.9440 3.1282 3.1325 8.6007 8.6024 11.2764 11.2777 11.6177 11.6196 12.2783 12.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059 0.3597 ( 9511 PWs) bands (ev): -40.7563 -40.7563 -40.7477 -40.7477 -39.7400 -39.7400 -39.7208 -39.7208 -17.7447 -17.7447 -14.3641 -14.3640 -14.1167 -14.1166 -13.5956 -13.5955 -4.4897 -4.4894 -2.7184 -2.7143 -2.5277 -2.5237 -2.2479 -2.2458 0.4474 0.4493 0.9558 0.9601 1.2352 1.2409 1.5742 1.5849 2.3614 2.3674 2.7291 2.7363 3.0233 3.0271 3.3251 3.3258 8.7328 8.7343 11.1801 11.1825 11.7251 11.7271 12.0009 12.0025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059 0.5291 ( 9510 PWs) bands (ev): -40.7524 -40.7524 -40.7438 -40.7438 -39.7441 -39.7441 -39.7249 -39.7249 -17.6876 -17.6876 -14.3537 -14.3536 -14.1177 -14.1176 -13.6923 -13.6923 -4.4466 -4.4463 -2.8676 -2.8655 -2.6191 -2.6170 -2.2707 -2.2691 0.5401 0.5423 1.0196 1.0229 1.2869 1.2926 1.5480 1.5568 2.2482 2.2550 2.5925 2.6001 3.0832 3.0867 3.4609 3.4628 8.9069 8.9078 10.9418 10.9439 11.5725 11.5737 12.1293 12.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059-0.4874 ( 9503 PWs) bands (ev): -40.7524 -40.7524 -40.7438 -40.7438 -39.7441 -39.7441 -39.7249 -39.7249 -17.6853 -17.6853 -14.3531 -14.3529 -14.1202 -14.1201 -13.6998 -13.6998 -4.4204 -4.4202 -2.8630 -2.8626 -2.5762 -2.5748 -2.2693 -2.2675 0.5727 0.5749 1.0057 1.0075 1.2592 1.2639 1.5483 1.5524 2.2690 2.2717 2.5160 2.5204 3.0089 3.0105 3.4240 3.4252 8.9078 8.9085 11.0385 11.0396 11.5025 11.5048 12.2445 12.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059-0.3180 ( 9510 PWs) bands (ev): -40.7562 -40.7562 -40.7478 -40.7478 -39.7401 -39.7401 -39.7208 -39.7208 -17.7398 -17.7398 -14.3629 -14.3628 -14.1203 -14.1202 -13.6140 -13.6140 -4.4270 -4.4268 -2.7095 -2.7077 -2.4370 -2.4325 -2.2408 -2.2371 0.5090 0.5103 0.9190 0.9228 1.1810 1.1902 1.6141 1.6253 2.3327 2.3372 2.5968 2.5993 2.8238 2.8255 3.2632 3.2638 8.7518 8.7530 11.2683 11.2693 11.7331 11.7356 12.1385 12.1392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5059-0.1486 ( 9497 PWs) bands (ev): -40.7609 -40.7609 -40.7527 -40.7527 -39.7350 -39.7350 -39.7158 -39.7158 -17.8065 -17.8065 -14.3763 -14.3762 -14.1269 -14.1268 -13.4923 -13.4923 -4.4576 -4.4575 -2.5165 -2.5129 -2.3477 -2.3434 -2.1491 -2.1450 0.4020 0.4024 0.8185 0.8199 1.1584 1.1652 1.6337 1.6433 2.4704 2.4745 2.5612 2.5677 2.8145 2.8181 3.0967 3.0982 8.6191 8.6207 11.3690 11.3708 11.6769 11.6776 12.1632 12.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391 0.0104 ( 9496 PWs) bands (ev): -40.7637 -40.7637 -40.7542 -40.7542 -39.7332 -39.7332 -39.7132 -39.7132 -17.8308 -17.8308 -14.3948 -14.3946 -14.1219 -14.1218 -13.4327 -13.4327 -4.5526 -4.5525 -2.4432 -2.4404 -2.2583 -2.2566 -2.0684 -2.0641 0.2777 0.2790 0.7421 0.7444 1.3183 1.3252 1.6884 1.6971 2.5162 2.5231 2.5783 2.5851 2.8283 2.8297 3.0111 3.0164 8.4354 8.4372 11.0008 11.0012 11.3936 11.3944 11.8967 11.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391 0.1798 ( 9489 PWs) bands (ev): -40.7615 -40.7615 -40.7521 -40.7521 -39.7355 -39.7355 -39.7153 -39.7153 -17.8027 -17.8026 -14.3904 -14.3902 -14.1134 -14.1133 -13.4893 -13.4893 -4.5314 -4.5312 -2.4897 -2.4869 -2.3306 -2.3291 -2.1472 -2.1439 0.3408 0.3430 0.7945 0.7974 1.3219 1.3252 1.6250 1.6289 2.5181 2.5213 2.6497 2.6597 2.8370 2.8480 3.0023 3.0075 8.5579 8.5595 11.0139 11.0152 11.3676 11.3682 12.0924 12.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391 0.3493 ( 9496 PWs) bands (ev): -40.7567 -40.7567 -40.7473 -40.7473 -39.7407 -39.7407 -39.7203 -39.7203 -17.7371 -17.7371 -14.3796 -14.3794 -14.0990 -14.0989 -13.6138 -13.6138 -4.4830 -4.4826 -2.6601 -2.6549 -2.5150 -2.5098 -2.2054 -2.2028 0.4628 0.4662 0.9294 0.9340 1.3024 1.3070 1.5827 1.5914 2.3241 2.3310 2.5923 2.5997 2.9956 2.9999 3.1622 3.1666 8.8180 8.8194 11.0878 11.0898 11.4998 11.5028 12.0838 12.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391 0.5187 ( 9511 PWs) bands (ev): -40.7528 -40.7528 -40.7434 -40.7434 -39.7449 -39.7449 -39.7243 -39.7243 -17.6818 -17.6818 -14.3702 -14.3701 -14.0949 -14.0947 -13.7084 -13.7084 -4.4429 -4.4424 -2.8224 -2.8184 -2.6315 -2.6272 -2.2306 -2.2281 0.5539 0.5579 1.0362 1.0375 1.2808 1.2877 1.5736 1.5838 2.1975 2.2061 2.4969 2.5068 3.0372 3.0442 3.3602 3.3657 9.0592 9.0604 11.0108 11.0133 11.6008 11.6037 12.0469 12.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391-0.4978 ( 9492 PWs) bands (ev): -40.7528 -40.7528 -40.7434 -40.7434 -39.7449 -39.7449 -39.7242 -39.7242 -17.6818 -17.6818 -14.3692 -14.3691 -14.0968 -14.0966 -13.7075 -13.7075 -4.4462 -4.4457 -2.8462 -2.8443 -2.5960 -2.5940 -2.2307 -2.2283 0.5402 0.5441 1.0298 1.0330 1.2887 1.2922 1.5746 1.5777 2.2345 2.2404 2.4819 2.4897 3.0153 3.0206 3.3811 3.3856 9.0028 9.0035 11.0703 11.0719 11.4702 11.4716 12.2364 12.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391-0.3284 ( 9496 PWs) bands (ev): -40.7567 -40.7567 -40.7473 -40.7473 -39.7406 -39.7406 -39.7203 -39.7203 -17.7371 -17.7371 -14.3778 -14.3777 -14.1022 -14.1020 -13.6124 -13.6123 -4.4889 -4.4887 -2.7190 -2.7181 -2.4447 -2.4422 -2.1929 -2.1899 0.4299 0.4329 0.9418 0.9474 1.2668 1.2776 1.6363 1.6464 2.3459 2.3487 2.5926 2.5951 2.8896 2.8919 3.2493 3.2525 8.7380 8.7393 11.1097 11.1102 11.4748 11.4779 12.2090 12.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3391-0.1590 ( 9496 PWs) bands (ev): -40.7616 -40.7616 -40.7521 -40.7521 -39.7355 -39.7355 -39.7153 -39.7153 -17.8027 -17.8026 -14.3893 -14.3892 -14.1152 -14.1151 -13.4885 -13.4885 -4.5349 -4.5348 -2.5374 -2.5347 -2.3146 -2.3104 -2.1009 -2.0967 0.3147 0.3164 0.8166 0.8194 1.2791 1.2892 1.6910 1.7034 2.4803 2.4851 2.6252 2.6328 2.7900 2.7950 3.0836 3.0874 8.5112 8.5130 11.1648 11.1664 11.3463 11.3475 11.9336 11.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724-0.0000 ( 9491 PWs) bands (ev): -40.7654 -40.7654 -40.7526 -40.7526 -39.7348 -39.7348 -39.7116 -39.7116 -17.8196 -17.8196 -14.4016 -14.4014 -14.1220 -14.1219 -13.4368 -13.4367 -4.6715 -4.6714 -2.3755 -2.3717 -2.2276 -2.2228 -1.9613 -1.9575 0.1888 0.1904 0.7294 0.7317 1.5496 1.5595 1.8238 1.8365 2.5009 2.5048 2.5136 2.5212 2.7767 2.7789 2.8992 2.9056 8.2233 8.2244 10.7746 10.7749 10.8030 10.8035 11.4866 11.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724 0.1694 ( 9484 PWs) bands (ev): -40.7631 -40.7631 -40.7506 -40.7506 -39.7372 -39.7372 -39.7137 -39.7137 -17.7921 -17.7921 -14.3960 -14.3959 -14.1121 -14.1119 -13.4957 -13.4957 -4.6366 -4.6364 -2.4583 -2.4562 -2.2939 -2.2905 -2.0104 -2.0073 0.2376 0.2398 0.7967 0.7992 1.4966 1.5066 1.7638 1.7763 2.4845 2.4898 2.5649 2.5726 2.7498 2.7540 2.9565 2.9610 8.4221 8.4231 10.7153 10.7158 10.9271 10.9284 11.6986 11.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724 0.3388 ( 9486 PWs) bands (ev): -40.7581 -40.7581 -40.7460 -40.7460 -39.7425 -39.7425 -39.7185 -39.7185 -17.7278 -17.7278 -14.3832 -14.3831 -14.0912 -14.0911 -13.6279 -13.6278 -4.5555 -4.5552 -2.6350 -2.6335 -2.4657 -2.4641 -2.0868 -2.0845 0.3550 0.3582 0.9245 0.9283 1.4200 1.4259 1.6723 1.6792 2.2957 2.3021 2.4833 2.4910 2.9192 2.9259 3.1195 3.1266 8.8724 8.8732 10.7449 10.7453 11.2235 11.2261 12.0685 12.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724 0.5083 ( 9494 PWs) bands (ev): -40.7540 -40.7540 -40.7423 -40.7423 -39.7469 -39.7469 -39.7224 -39.7224 -17.6736 -17.6736 -14.3726 -14.3725 -14.0777 -14.0775 -13.7324 -13.7323 -4.4876 -4.4872 -2.7654 -2.7609 -2.6207 -2.6159 -2.1261 -2.1234 0.4584 0.4624 0.9980 0.9993 1.3651 1.3670 1.6249 1.6291 2.1318 2.1396 2.4346 2.4459 2.9901 2.9994 3.2753 3.2824 9.2839 9.2842 10.8149 10.8157 11.5725 11.5754 12.1020 12.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724-0.5083 ( 9494 PWs) bands (ev): -40.7540 -40.7540 -40.7423 -40.7423 -39.7469 -39.7469 -39.7224 -39.7224 -17.6736 -17.6736 -14.3726 -14.3725 -14.0777 -14.0775 -13.7324 -13.7323 -4.4876 -4.4872 -2.7654 -2.7609 -2.6207 -2.6159 -2.1261 -2.1234 0.4584 0.4624 0.9980 0.9993 1.3651 1.3670 1.6249 1.6291 2.1318 2.1396 2.4346 2.4459 2.9901 2.9994 3.2753 3.2824 9.2839 9.2842 10.8149 10.8157 11.5725 11.5754 12.1020 12.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724-0.3388 ( 9486 PWs) bands (ev): -40.7581 -40.7581 -40.7460 -40.7460 -39.7425 -39.7425 -39.7185 -39.7185 -17.7278 -17.7278 -14.3832 -14.3831 -14.0912 -14.0911 -13.6279 -13.6278 -4.5555 -4.5552 -2.6350 -2.6335 -2.4657 -2.4641 -2.0868 -2.0845 0.3550 0.3582 0.9245 0.9283 1.4200 1.4259 1.6723 1.6792 2.2957 2.3021 2.4833 2.4910 2.9192 2.9259 3.1195 3.1266 8.8724 8.8732 10.7449 10.7453 11.2235 11.2261 12.0685 12.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1724-0.1694 ( 9484 PWs) bands (ev): -40.7631 -40.7631 -40.7506 -40.7506 -39.7372 -39.7372 -39.7137 -39.7137 -17.7921 -17.7921 -14.3960 -14.3959 -14.1121 -14.1119 -13.4957 -13.4957 -4.6366 -4.6364 -2.4583 -2.4562 -2.2939 -2.2905 -2.0104 -2.0073 0.2376 0.2398 0.7967 0.7992 1.4966 1.5066 1.7638 1.7763 2.4845 2.4898 2.5649 2.5726 2.7498 2.7540 2.9565 2.9610 8.4221 8.4231 10.7153 10.7158 10.9271 10.9284 11.6986 11.6995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112-0.0208 ( 9498 PWs) bands (ev): -40.7644 -40.7644 -40.7535 -40.7535 -39.7340 -39.7340 -39.7124 -39.7124 -17.8251 -17.8251 -14.3917 -14.3916 -14.1314 -14.1314 -13.4323 -13.4323 -4.6005 -4.6004 -2.3577 -2.3524 -2.2699 -2.2637 -2.0550 -2.0526 0.2455 0.2466 0.7657 0.7672 1.3719 1.3758 1.7776 1.7825 2.4225 2.4267 2.4910 2.4929 2.8358 2.8393 3.0180 3.0216 8.5309 8.5314 10.7904 10.7907 11.1781 11.1788 11.8281 11.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112 0.1486 ( 9508 PWs) bands (ev): -40.7623 -40.7623 -40.7514 -40.7514 -39.7363 -39.7363 -39.7145 -39.7145 -17.7992 -17.7992 -14.3847 -14.3847 -14.1243 -14.1242 -13.4814 -13.4814 -4.6027 -4.6027 -2.5168 -2.5131 -2.3187 -2.3142 -2.0614 -2.0592 0.2503 0.2516 0.8640 0.8655 1.2957 1.3049 1.7418 1.7530 2.4307 2.4357 2.6313 2.6370 2.8465 2.8550 3.1225 3.1272 8.5732 8.5739 10.9477 10.9481 11.1887 11.1897 11.8959 11.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112 0.3180 ( 9485 PWs) bands (ev): -40.7574 -40.7574 -40.7467 -40.7467 -39.7416 -39.7416 -39.7194 -39.7194 -17.7350 -17.7350 -14.3701 -14.3701 -14.1096 -14.1095 -13.6077 -13.6077 -4.5462 -4.5461 -2.7357 -2.7340 -2.4563 -2.4540 -2.1062 -2.1048 0.3325 0.3343 0.9712 0.9759 1.2594 1.2707 1.6710 1.6830 2.3108 2.3164 2.6677 2.6722 2.8976 2.9004 3.3165 3.3190 8.8298 8.8307 10.8881 10.8887 11.5419 11.5439 12.1119 12.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112 0.4874 ( 9499 PWs) bands (ev): -40.7534 -40.7534 -40.7429 -40.7429 -39.7458 -39.7458 -39.7233 -39.7233 -17.6790 -17.6790 -14.3594 -14.3593 -14.1010 -14.1009 -13.7138 -13.7138 -4.4733 -4.4731 -2.8707 -2.8705 -2.5693 -2.5689 -2.1377 -2.1365 0.4378 0.4399 0.9911 0.9966 1.2967 1.3038 1.5782 1.5838 2.2392 2.2415 2.5208 2.5217 2.9786 2.9807 3.4171 3.4196 9.1640 9.1651 10.9131 10.9145 11.5614 11.5627 12.2637 12.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112-0.5291 ( 9509 PWs) bands (ev): -40.7534 -40.7534 -40.7429 -40.7429 -39.7459 -39.7459 -39.7233 -39.7233 -17.6767 -17.6767 -14.3604 -14.3603 -14.1001 -14.1000 -13.7231 -13.7230 -4.4408 -4.4405 -2.8391 -2.8372 -2.5685 -2.5662 -2.1420 -2.1404 0.4880 0.4902 0.9766 0.9783 1.2829 1.2909 1.5629 1.5724 2.2182 2.2231 2.4625 2.4688 2.9310 2.9356 3.3468 3.3500 9.2861 9.2876 10.9140 10.9161 11.6303 11.6323 12.0574 12.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112-0.3597 ( 9494 PWs) bands (ev): -40.7573 -40.7573 -40.7467 -40.7467 -39.7416 -39.7416 -39.7194 -39.7194 -17.7300 -17.7300 -14.3720 -14.3719 -14.1080 -14.1079 -13.6286 -13.6286 -4.4727 -4.4724 -2.6488 -2.6449 -2.4574 -2.4527 -2.1252 -2.1232 0.4372 0.4394 0.8973 0.9002 1.2968 1.3052 1.6276 1.6398 2.2497 2.2572 2.5463 2.5528 2.8115 2.8154 3.1463 3.1482 9.0437 9.0447 10.9503 10.9514 11.5369 11.5384 11.8662 11.8683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0112-0.1903 ( 9490 PWs) bands (ev): -40.7622 -40.7622 -40.7514 -40.7514 -39.7364 -39.7364 -39.7145 -39.7145 -17.7955 -17.7955 -14.3858 -14.3857 -14.1234 -14.1234 -13.4983 -13.4982 -4.5432 -4.5429 -2.4119 -2.4073 -2.3351 -2.3303 -2.0913 -2.0898 0.3258 0.3275 0.7925 0.7943 1.3605 1.3627 1.7048 1.7093 2.3732 2.3772 2.5782 2.5817 2.7360 2.7434 2.9881 2.9910 8.7262 8.7267 10.8614 10.8619 11.1903 11.1911 11.9207 11.9221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555-0.0313 ( 9506 PWs) bands (ev): -40.7643 -40.7643 -40.7536 -40.7536 -39.7341 -39.7341 -39.7123 -39.7123 -17.8316 -17.8316 -14.3808 -14.3808 -14.1352 -14.1352 -13.4319 -13.4319 -4.5631 -4.5630 -2.4260 -2.4234 -2.2602 -2.2584 -2.0866 -2.0832 0.2829 0.2835 0.7802 0.7815 1.3422 1.3442 1.6222 1.6241 2.5471 2.5506 2.5984 2.6045 2.8374 2.8441 2.9852 2.9923 8.5505 8.5515 10.9473 10.9477 11.3673 11.3682 11.8138 11.8150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555 0.1382 ( 9516 PWs) bands (ev): -40.7622 -40.7622 -40.7514 -40.7514 -39.7363 -39.7363 -39.7145 -39.7145 -17.8073 -17.8073 -14.3738 -14.3738 -14.1288 -14.1288 -13.4720 -13.4720 -4.6003 -4.6003 -2.5342 -2.5312 -2.3684 -2.3657 -2.1275 -2.1250 0.2616 0.2624 0.8966 0.8976 1.3190 1.3265 1.5891 1.5974 2.5572 2.5595 2.7336 2.7424 2.9785 2.9910 3.1154 3.1236 8.5275 8.5283 11.0325 11.0336 11.4152 11.4156 11.8577 11.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555 0.3076 ( 9514 PWs) bands (ev): -40.7573 -40.7573 -40.7467 -40.7467 -39.7415 -39.7415 -39.7195 -39.7195 -17.7431 -17.7431 -14.3583 -14.3583 -14.1180 -14.1180 -13.5937 -13.5937 -4.5668 -4.5667 -2.7173 -2.7151 -2.5359 -2.5337 -2.1828 -2.1814 0.3232 0.3242 1.0286 1.0318 1.3223 1.3323 1.5614 1.5732 2.3895 2.3941 2.7319 2.7375 3.1136 3.1166 3.3323 3.3339 8.6710 8.6715 10.9441 10.9445 11.6998 11.7013 11.9619 11.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555 0.4770 ( 9505 PWs) bands (ev): -40.7534 -40.7534 -40.7429 -40.7429 -39.7456 -39.7456 -39.7235 -39.7235 -17.6853 -17.6853 -14.3460 -14.3460 -14.1152 -14.1152 -13.7018 -13.7018 -4.4908 -4.4907 -2.8377 -2.8368 -2.6360 -2.6350 -2.2053 -2.2044 0.4287 0.4297 1.0390 1.0449 1.3696 1.3770 1.5301 1.5379 2.2725 2.2776 2.5701 2.5753 3.1390 3.1398 3.4099 3.4110 8.9493 8.9498 10.8316 10.8318 11.6374 11.6392 12.0956 12.0969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555-0.5395 ( 9512 PWs) bands (ev): -40.7533 -40.7533 -40.7429 -40.7429 -39.7457 -39.7457 -39.7234 -39.7234 -17.6806 -17.6806 -14.3462 -14.3462 -14.1171 -14.1170 -13.7184 -13.7184 -4.4333 -4.4331 -2.7973 -2.7967 -2.5940 -2.5928 -2.2075 -2.2064 0.5055 0.5061 0.9849 0.9883 1.3461 1.3547 1.5321 1.5417 2.2693 2.2709 2.4403 2.4427 3.0111 3.0123 3.3001 3.3018 9.0749 9.0757 10.8422 10.8427 11.6553 11.6578 12.1833 12.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555-0.3701 ( 9507 PWs) bands (ev): -40.7572 -40.7572 -40.7468 -40.7468 -39.7415 -39.7415 -39.7194 -39.7194 -17.7331 -17.7331 -14.3586 -14.3586 -14.1205 -14.1205 -13.6330 -13.6330 -4.4327 -4.4325 -2.6111 -2.6085 -2.4432 -2.4391 -2.2035 -2.2009 0.4838 0.4841 0.8952 0.8961 1.3132 1.3228 1.5767 1.5891 2.3171 2.3232 2.4767 2.4808 2.8125 2.8140 3.0951 3.0966 8.9064 8.9071 10.9898 10.9902 11.7380 11.7393 11.9710 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1555-0.2007 ( 9499 PWs) bands (ev): -40.7621 -40.7621 -40.7515 -40.7515 -39.7364 -39.7364 -39.7145 -39.7145 -17.7998 -17.7998 -14.3740 -14.3740 -14.1301 -14.1300 -13.5046 -13.5046 -4.4878 -4.4877 -2.4292 -2.4260 -2.3166 -2.3132 -2.1387 -2.1351 0.3790 0.3797 0.7957 0.7963 1.3319 1.3367 1.6099 1.6167 2.4523 2.4568 2.5623 2.5719 2.7088 2.7173 2.9452 2.9493 8.6957 8.6966 11.0593 11.0598 11.3566 11.3571 11.8838 11.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223-0.0417 ( 9520 PWs) bands (ev): -40.7635 -40.7635 -40.7543 -40.7543 -39.7332 -39.7332 -39.7130 -39.7130 -17.8436 -17.8436 -14.3692 -14.3692 -14.1346 -14.1346 -13.4308 -13.4308 -4.4749 -4.4749 -2.5469 -2.5448 -2.2362 -2.2359 -2.1697 -2.1662 0.3734 0.3738 0.7756 0.7766 1.2935 1.2950 1.3616 1.3628 2.6670 2.6700 2.7746 2.7849 2.8484 2.8485 3.0229 3.0328 8.4312 8.4327 11.3552 11.3554 11.8288 11.8296 12.1067 12.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223 0.1277 ( 9509 PWs) bands (ev): -40.7614 -40.7614 -40.7522 -40.7522 -39.7354 -39.7354 -39.7153 -39.7153 -17.8187 -17.8187 -14.3624 -14.3624 -14.1312 -14.1312 -13.4679 -13.4679 -4.5296 -4.5295 -2.6046 -2.6022 -2.3643 -2.3641 -2.2398 -2.2364 0.3484 0.3491 0.8881 0.8892 1.3246 1.3257 1.3940 1.3953 2.6257 2.6267 2.8781 2.8856 3.0299 3.0321 3.1388 3.1465 8.4190 8.4207 11.4126 11.4132 11.6772 11.6791 12.1049 12.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223 0.2972 ( 9519 PWs) bands (ev): -40.7566 -40.7566 -40.7473 -40.7473 -39.7404 -39.7404 -39.7204 -39.7204 -17.7532 -17.7532 -14.3473 -14.3473 -14.1286 -14.1286 -13.5817 -13.5817 -4.5310 -4.5310 -2.7159 -2.7142 -2.5622 -2.5620 -2.3324 -2.3299 0.4103 0.4112 1.0364 1.0384 1.3644 1.3650 1.4542 1.4568 2.4549 2.4565 2.8219 2.8241 3.2723 3.2749 3.2846 3.2865 8.4789 8.4802 10.9679 10.9704 11.7703 11.7724 12.0412 12.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223 0.4666 ( 9480 PWs) bands (ev): -40.7527 -40.7527 -40.7435 -40.7435 -39.7444 -39.7444 -39.7245 -39.7245 -17.6944 -17.6944 -14.3351 -14.3351 -14.1353 -14.1353 -13.6810 -13.6809 -4.4826 -4.4826 -2.8070 -2.8062 -2.6832 -2.6829 -2.3593 -2.3578 0.5199 0.5208 1.0836 1.0874 1.3961 1.3963 1.5006 1.5053 2.3158 2.3175 2.6419 2.6421 3.3217 3.3231 3.3769 3.3780 8.6432 8.6438 10.6453 10.6473 11.5697 11.5722 12.0749 12.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223-0.5499 ( 9518 PWs) bands (ev): -40.7527 -40.7527 -40.7435 -40.7435 -39.7445 -39.7445 -39.7245 -39.7245 -17.6897 -17.6897 -14.3352 -14.3352 -14.1378 -14.1377 -13.6970 -13.6970 -4.4296 -4.4295 -2.7575 -2.7572 -2.6483 -2.6481 -2.3548 -2.3537 0.5977 0.5983 1.0321 1.0346 1.3948 1.3948 1.4722 1.4744 2.2945 2.2950 2.5100 2.5102 3.2156 3.2169 3.2669 3.2679 8.7061 8.7062 10.7535 10.7549 11.5404 11.5425 12.2280 12.2291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223-0.3805 ( 9492 PWs) bands (ev): -40.7565 -40.7565 -40.7474 -40.7474 -39.7404 -39.7404 -39.7204 -39.7204 -17.7434 -17.7434 -14.3475 -14.3475 -14.1316 -14.1316 -13.6205 -13.6205 -4.4045 -4.4043 -2.5745 -2.5740 -2.4779 -2.4776 -2.3615 -2.3600 0.5738 0.5741 0.9193 0.9202 1.3476 1.3486 1.4149 1.4166 2.3816 2.3818 2.5443 2.5465 3.0384 3.0411 3.0496 3.0503 8.5881 8.5887 11.0984 11.1001 11.8081 11.8094 12.2661 12.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3223-0.2111 ( 9509 PWs) bands (ev): -40.7613 -40.7613 -40.7522 -40.7522 -39.7354 -39.7354 -39.7153 -39.7153 -17.8113 -17.8113 -14.3626 -14.3626 -14.1323 -14.1323 -13.5006 -13.5005 -4.4196 -4.4194 -2.4987 -2.4969 -2.2896 -2.2894 -2.2647 -2.2616 0.4706 0.4707 0.7990 0.7995 1.2986 1.3002 1.3724 1.3731 2.5577 2.5602 2.6729 2.6810 2.8509 2.8514 2.9466 2.9542 8.4814 8.4826 11.3476 11.3490 11.7797 11.7802 12.1573 12.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115 0.0104 ( 9517 PWs) bands (ev): -40.7626 -40.7626 -40.7552 -40.7552 -39.7323 -39.7323 -39.7139 -39.7139 -17.8492 -17.8492 -14.3690 -14.3689 -14.1296 -14.1295 -13.4302 -13.4302 -4.4232 -4.4232 -2.5977 -2.5952 -2.2675 -2.2633 -2.1778 -2.1739 0.4325 0.4334 0.7581 0.7596 1.1336 1.1407 1.3684 1.3761 2.6947 2.6995 2.7537 2.7609 2.9796 2.9891 3.0335 3.0422 8.3185 8.3202 11.5492 11.5498 12.2197 12.2206 12.3584 12.3603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115 0.1798 ( 9497 PWs) bands (ev): -40.7605 -40.7605 -40.7530 -40.7530 -39.7344 -39.7344 -39.7162 -39.7162 -17.8222 -17.8221 -14.3632 -14.3631 -14.1273 -14.1272 -13.4737 -13.4737 -4.4599 -4.4597 -2.6171 -2.6137 -2.3567 -2.3533 -2.2874 -2.2835 0.4459 0.4472 0.8436 0.8457 1.1801 1.1840 1.4075 1.4113 2.6340 2.6365 2.8684 2.8779 3.0358 3.0483 3.1030 3.1101 8.3404 8.3421 11.5299 11.5317 11.9305 11.9321 12.4216 12.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115 0.3493 ( 9518 PWs) bands (ev): -40.7559 -40.7559 -40.7481 -40.7481 -39.7393 -39.7393 -39.7214 -39.7214 -17.7553 -17.7553 -14.3502 -14.3501 -14.1281 -14.1280 -13.5842 -13.5842 -4.4750 -4.4748 -2.6930 -2.6892 -2.5554 -2.5527 -2.4065 -2.4032 0.5334 0.5351 0.9905 0.9939 1.2537 1.2554 1.4879 1.4925 2.4464 2.4492 2.8120 2.8154 3.1958 3.1975 3.2863 3.2878 8.4166 8.4182 11.0742 11.0778 11.6792 11.6822 12.2786 12.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115 0.5187 ( 9499 PWs) bands (ev): -40.7521 -40.7521 -40.7441 -40.7441 -39.7433 -39.7433 -39.7256 -39.7256 -17.6972 -17.6972 -14.3398 -14.3397 -14.1385 -14.1384 -13.6725 -13.6725 -4.4578 -4.4575 -2.7962 -2.7932 -2.6839 -2.6811 -2.4427 -2.4406 0.6393 0.6413 1.0831 1.0857 1.2964 1.2997 1.5517 1.5573 2.3024 2.3064 2.6522 2.6563 3.2772 3.2823 3.4243 3.4290 8.5382 8.5391 10.6303 10.6326 11.4961 11.4983 12.1398 12.1404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115-0.4978 ( 9515 PWs) bands (ev): -40.7520 -40.7520 -40.7441 -40.7441 -39.7433 -39.7433 -39.7256 -39.7256 -17.6949 -17.6949 -14.3396 -14.3395 -14.1403 -14.1401 -13.6802 -13.6802 -4.4330 -4.4328 -2.7807 -2.7793 -2.6520 -2.6502 -2.4408 -2.4390 0.6795 0.6815 1.0686 1.0692 1.2891 1.2902 1.5270 1.5276 2.2949 2.2974 2.5862 2.5894 3.2184 3.2217 3.3843 3.3875 8.5384 8.5389 10.7478 10.7492 11.4418 11.4432 12.2099 12.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115-0.3284 ( 9510 PWs) bands (ev): -40.7558 -40.7558 -40.7481 -40.7481 -39.7394 -39.7394 -39.7214 -39.7214 -17.7504 -17.7504 -14.3499 -14.3498 -14.1304 -14.1303 -13.6032 -13.6031 -4.4148 -4.4146 -2.6380 -2.6365 -2.4944 -2.4895 -2.4174 -2.4126 0.6131 0.6147 0.9483 0.9515 1.2212 1.2292 1.4624 1.4706 2.4060 2.4070 2.6713 2.6739 3.0479 3.0505 3.2199 3.2206 8.4209 8.4218 11.2525 11.2555 11.6518 11.6549 12.3471 12.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5115-0.1590 ( 9504 PWs) bands (ev): -40.7605 -40.7605 -40.7531 -40.7531 -39.7344 -39.7344 -39.7162 -39.7162 -17.8185 -17.8185 -14.3631 -14.3630 -14.1282 -14.1281 -13.4899 -13.4899 -4.4062 -4.4061 -2.5692 -2.5668 -2.3584 -2.3566 -2.2478 -2.2457 0.5014 0.5023 0.8077 0.8100 1.1516 1.1610 1.3974 1.4076 2.5877 2.5899 2.7482 2.7577 2.9404 2.9505 3.0535 3.0579 8.3403 8.3416 11.5252 11.5281 12.0874 12.0895 12.2840 12.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447 0.0000 ( 9488 PWs) bands (ev): -40.7627 -40.7627 -40.7551 -40.7551 -39.7322 -39.7322 -39.7140 -39.7140 -17.8428 -17.8428 -14.3838 -14.3837 -14.1206 -14.1204 -13.4317 -13.4317 -4.4637 -4.4636 -2.5564 -2.5532 -2.2659 -2.2623 -2.1302 -2.1261 0.3649 0.3660 0.7392 0.7415 1.2036 1.2139 1.4842 1.4960 2.6662 2.6758 2.7178 2.7248 2.8785 2.8799 3.0179 3.0269 8.3367 8.3388 11.3741 11.3750 11.8850 11.8861 12.1364 12.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447 0.1694 ( 9497 PWs) bands (ev): -40.7606 -40.7606 -40.7530 -40.7530 -39.7345 -39.7345 -39.7162 -39.7162 -17.8141 -17.8141 -14.3793 -14.3791 -14.1157 -14.1156 -13.4849 -13.4849 -4.4628 -4.4627 -2.5775 -2.5742 -2.3333 -2.3311 -2.2258 -2.2223 0.4169 0.4188 0.8069 0.8102 1.2178 1.2279 1.4950 1.5058 2.6006 2.6035 2.7613 2.7719 2.9021 2.9081 3.0486 3.0549 8.3862 8.3881 11.3921 11.3948 11.7661 11.7669 12.2560 12.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447 0.3388 ( 9497 PWs) bands (ev): -40.7559 -40.7559 -40.7481 -40.7481 -39.7395 -39.7395 -39.7213 -39.7213 -17.7473 -17.7473 -14.3691 -14.3689 -14.1100 -14.1099 -13.6008 -13.6007 -4.4534 -4.4530 -2.6830 -2.6800 -2.5015 -2.4994 -2.3515 -2.3483 0.5408 0.5439 0.9605 0.9657 1.2541 1.2603 1.5192 1.5243 2.4095 2.4122 2.6726 2.6768 3.0878 3.0911 3.1939 3.1985 8.5232 8.5246 11.2835 11.2867 11.5321 11.5350 12.3339 12.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447 0.5083 ( 9512 PWs) bands (ev): -40.7521 -40.7521 -40.7441 -40.7441 -39.7435 -39.7435 -39.7254 -39.7254 -17.6909 -17.6909 -14.3610 -14.3608 -14.1142 -14.1140 -13.6867 -13.6867 -4.4386 -4.4382 -2.7958 -2.7913 -2.6681 -2.6638 -2.3815 -2.3791 0.6455 0.6492 1.0918 1.0949 1.2593 1.2637 1.5629 1.5697 2.2702 2.2768 2.5443 2.5514 3.1758 3.1836 3.3708 3.3784 8.6940 8.6946 10.9108 10.9123 11.5122 11.5142 12.1567 12.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447-0.5083 ( 9512 PWs) bands (ev): -40.7521 -40.7521 -40.7441 -40.7441 -39.7435 -39.7435 -39.7254 -39.7254 -17.6909 -17.6909 -14.3610 -14.3608 -14.1142 -14.1140 -13.6867 -13.6867 -4.4386 -4.4382 -2.7958 -2.7913 -2.6681 -2.6638 -2.3815 -2.3791 0.6455 0.6492 1.0918 1.0949 1.2593 1.2637 1.5629 1.5697 2.2702 2.2768 2.5443 2.5514 3.1758 3.1836 3.3708 3.3784 8.6940 8.6946 10.9108 10.9123 11.5122 11.5142 12.1567 12.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447-0.3388 ( 9497 PWs) bands (ev): -40.7559 -40.7559 -40.7481 -40.7481 -39.7395 -39.7395 -39.7213 -39.7213 -17.7473 -17.7473 -14.3691 -14.3689 -14.1100 -14.1099 -13.6008 -13.6007 -4.4534 -4.4530 -2.6830 -2.6800 -2.5015 -2.4994 -2.3515 -2.3483 0.5408 0.5439 0.9605 0.9657 1.2541 1.2603 1.5192 1.5243 2.4095 2.4122 2.6726 2.6768 3.0878 3.0911 3.1939 3.1985 8.5232 8.5246 11.2835 11.2867 11.5321 11.5350 12.3339 12.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3447-0.1694 ( 9497 PWs) bands (ev): -40.7606 -40.7606 -40.7530 -40.7530 -39.7345 -39.7345 -39.7162 -39.7162 -17.8141 -17.8141 -14.3793 -14.3791 -14.1157 -14.1156 -13.4849 -13.4849 -4.4628 -4.4627 -2.5775 -2.5742 -2.3333 -2.3311 -2.2258 -2.2223 0.4169 0.4188 0.8069 0.8102 1.2178 1.2279 1.4950 1.5058 2.6006 2.6035 2.7613 2.7719 2.9021 2.9081 3.0486 3.0549 8.3862 8.3881 11.3921 11.3948 11.7661 11.7669 12.2560 12.2570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780-0.0104 ( 9496 PWs) bands (ev): -40.7637 -40.7637 -40.7542 -40.7542 -39.7332 -39.7332 -39.7132 -39.7132 -17.8308 -17.8308 -14.3948 -14.3946 -14.1219 -14.1218 -13.4327 -13.4327 -4.5526 -4.5525 -2.4432 -2.4404 -2.2583 -2.2566 -2.0684 -2.0641 0.2777 0.2790 0.7421 0.7444 1.3183 1.3252 1.6884 1.6971 2.5162 2.5231 2.5783 2.5851 2.8283 2.8297 3.0111 3.0164 8.4354 8.4372 11.0008 11.0012 11.3936 11.3944 11.8967 11.8988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780 0.1590 ( 9496 PWs) bands (ev): -40.7616 -40.7616 -40.7521 -40.7521 -39.7355 -39.7355 -39.7153 -39.7153 -17.8027 -17.8026 -14.3893 -14.3892 -14.1152 -14.1151 -13.4885 -13.4885 -4.5349 -4.5348 -2.5374 -2.5347 -2.3146 -2.3104 -2.1009 -2.0967 0.3147 0.3164 0.8166 0.8194 1.2791 1.2892 1.6910 1.7034 2.4803 2.4851 2.6252 2.6328 2.7900 2.7950 3.0836 3.0874 8.5112 8.5130 11.1648 11.1664 11.3463 11.3475 11.9336 11.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780 0.3284 ( 9496 PWs) bands (ev): -40.7567 -40.7567 -40.7473 -40.7473 -39.7406 -39.7406 -39.7203 -39.7203 -17.7371 -17.7371 -14.3778 -14.3777 -14.1022 -14.1020 -13.6124 -13.6123 -4.4889 -4.4887 -2.7190 -2.7181 -2.4447 -2.4422 -2.1929 -2.1899 0.4299 0.4329 0.9418 0.9474 1.2668 1.2776 1.6363 1.6464 2.3459 2.3487 2.5926 2.5951 2.8896 2.8919 3.2493 3.2525 8.7380 8.7393 11.1097 11.1102 11.4748 11.4779 12.2090 12.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780 0.4978 ( 9492 PWs) bands (ev): -40.7528 -40.7528 -40.7434 -40.7434 -39.7449 -39.7449 -39.7242 -39.7242 -17.6818 -17.6818 -14.3692 -14.3691 -14.0968 -14.0966 -13.7075 -13.7075 -4.4462 -4.4457 -2.8462 -2.8443 -2.5960 -2.5940 -2.2307 -2.2283 0.5402 0.5441 1.0298 1.0330 1.2887 1.2922 1.5746 1.5777 2.2345 2.2404 2.4819 2.4897 3.0153 3.0206 3.3811 3.3856 9.0028 9.0035 11.0703 11.0719 11.4702 11.4716 12.2364 12.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780-0.5187 ( 9511 PWs) bands (ev): -40.7528 -40.7528 -40.7434 -40.7434 -39.7449 -39.7449 -39.7243 -39.7243 -17.6818 -17.6818 -14.3702 -14.3701 -14.0949 -14.0947 -13.7084 -13.7084 -4.4429 -4.4424 -2.8224 -2.8184 -2.6315 -2.6272 -2.2306 -2.2281 0.5539 0.5579 1.0362 1.0375 1.2808 1.2877 1.5736 1.5838 2.1975 2.2061 2.4969 2.5068 3.0372 3.0442 3.3602 3.3657 9.0592 9.0604 11.0108 11.0133 11.6008 11.6037 12.0469 12.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780-0.3493 ( 9496 PWs) bands (ev): -40.7567 -40.7567 -40.7473 -40.7473 -39.7407 -39.7407 -39.7203 -39.7203 -17.7371 -17.7371 -14.3796 -14.3794 -14.0990 -14.0989 -13.6138 -13.6138 -4.4830 -4.4826 -2.6601 -2.6549 -2.5150 -2.5098 -2.2054 -2.2028 0.4628 0.4662 0.9294 0.9340 1.3024 1.3070 1.5827 1.5914 2.3241 2.3310 2.5923 2.5997 2.9956 2.9999 3.1622 3.1666 8.8180 8.8194 11.0878 11.0898 11.4998 11.5028 12.0838 12.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1780-0.1798 ( 9489 PWs) bands (ev): -40.7615 -40.7615 -40.7521 -40.7521 -39.7355 -39.7355 -39.7153 -39.7153 -17.8027 -17.8026 -14.3904 -14.3902 -14.1134 -14.1133 -13.4893 -13.4893 -4.5314 -4.5312 -2.4897 -2.4869 -2.3306 -2.3291 -2.1472 -2.1439 0.3408 0.3430 0.7945 0.7974 1.3219 1.3252 1.6250 1.6289 2.5181 2.5213 2.6497 2.6597 2.8370 2.8480 3.0023 3.0075 8.5579 8.5595 11.0139 11.0152 11.3676 11.3682 12.0924 12.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0168 0.0313 ( 9486 PWs) bands (ev): -40.7633 -40.7633 -40.7546 -40.7546 -39.7330 -39.7330 -39.7134 -39.7134 -17.8305 -17.8305 -14.3873 -14.3873 -14.1341 -14.1341 -13.4290 -13.4290 -4.5300 -4.5300 -2.3489 -2.3489 -2.3044 -2.3044 -2.1331 -2.1331 0.3062 0.3062 0.7821 0.7821 1.2072 1.2072 1.7433 1.7433 2.3977 2.3977 2.4777 2.4777 2.8864 2.8864 3.0983 3.0983 8.6894 8.6894 10.9027 10.9027 11.6538 11.6538 12.4173 12.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0168 0.2007 ( 9493 PWs) bands (ev): -40.7612 -40.7612 -40.7525 -40.7525 -39.7352 -39.7352 -39.7156 -39.7156 -17.8024 -17.8024 -14.3809 -14.3809 -14.1282 -14.1282 -13.4851 -13.4850 -4.5107 -4.5106 -2.5044 -2.4998 -2.3266 -2.3208 -2.1392 -2.1371 0.3462 0.3469 0.8366 0.8376 1.1752 1.1801 1.7023 1.7103 2.3991 2.4037 2.5713 2.5750 2.8434 2.8487 3.1341 3.1364 8.7499 8.7503 11.1689 11.1700 11.4663 11.4673 12.3363 12.3385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0168 0.3701 ( 9502 PWs) bands (ev): -40.7564 -40.7564 -40.7476 -40.7476 -39.7404 -39.7404 -39.7206 -39.7206 -17.7369 -17.7369 -14.3669 -14.3669 -14.1176 -14.1175 -13.6092 -13.6091 -4.4654 -4.4653 -2.7443 -2.7417 -2.4432 -2.4398 -2.1622 -2.1608 0.4383 0.4391 0.9167 0.9205 1.1743 1.1814 1.6556 1.6674 2.2791 2.2859 2.6729 2.6788 2.8174 2.8217 3.3129 3.3135 8.9292 8.9300 11.1533 11.1547 11.7480 11.7500 12.0576 12.0583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0168 0.5395 ( 9498 PWs) bands (ev): -40.7526 -40.7526 -40.7436 -40.7436 -39.7445 -39.7445 -39.7246 -39.7246 -17.6817 -17.6817 -14.3564 -14.3563 -14.1137 -14.1137 -13.7048 -13.7048 -4.4276 -4.4275 -2.9068 -2.9060 -2.5494 -2.5483 -2.1820 -2.1816 0.5117 0.5120 0.9723 0.9757 1.2133 1.2193 1.5767 1.5827 2.2419 2.2454 2.5433 2.5467 2.9485 2.9500 3.4624 3.4626 9.1292 9.1297 10.9642 10.9648 11.7007 11.7012 12.2382 12.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836 0.0208 ( 9508 PWs) bands (ev): -40.7630 -40.7630 -40.7548 -40.7548 -39.7327 -39.7327 -39.7135 -39.7135 -17.8367 -17.8367 -14.3826 -14.3825 -14.1309 -14.1308 -13.4298 -13.4298 -4.4950 -4.4950 -2.4547 -2.4512 -2.2958 -2.2939 -2.1249 -2.1213 0.3410 0.3416 0.7734 0.7747 1.1735 1.1763 1.6221 1.6257 2.5074 2.5123 2.5950 2.5991 2.8957 2.8995 3.0675 3.0702 8.5682 8.5699 11.1290 11.1295 11.8228 11.8234 12.3294 12.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836 0.1903 ( 9509 PWs) bands (ev): -40.7610 -40.7610 -40.7526 -40.7526 -39.7350 -39.7350 -39.7158 -39.7158 -17.8102 -17.8102 -14.3770 -14.3769 -14.1250 -14.1249 -13.4766 -13.4766 -4.5121 -4.5120 -2.5282 -2.5232 -2.3773 -2.3727 -2.1937 -2.1905 0.3622 0.3636 0.8458 0.8480 1.1873 1.1897 1.5860 1.5905 2.5424 2.5454 2.7029 2.7121 2.9329 2.9440 3.1282 3.1325 8.6007 8.6024 11.2764 11.2777 11.6177 11.6196 12.2783 12.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836 0.3597 ( 9511 PWs) bands (ev): -40.7563 -40.7563 -40.7477 -40.7477 -39.7400 -39.7400 -39.7208 -39.7208 -17.7447 -17.7447 -14.3641 -14.3640 -14.1167 -14.1166 -13.5956 -13.5955 -4.4897 -4.4894 -2.7184 -2.7143 -2.5277 -2.5237 -2.2479 -2.2458 0.4474 0.4493 0.9558 0.9601 1.2352 1.2409 1.5742 1.5849 2.3614 2.3674 2.7291 2.7363 3.0233 3.0271 3.3251 3.3258 8.7328 8.7343 11.1801 11.1825 11.7251 11.7271 12.0009 12.0025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836 0.5291 ( 9510 PWs) bands (ev): -40.7524 -40.7524 -40.7438 -40.7438 -39.7441 -39.7441 -39.7249 -39.7249 -17.6876 -17.6876 -14.3537 -14.3536 -14.1177 -14.1176 -13.6923 -13.6923 -4.4466 -4.4463 -2.8676 -2.8655 -2.6191 -2.6170 -2.2707 -2.2691 0.5401 0.5423 1.0196 1.0229 1.2869 1.2926 1.5480 1.5568 2.2482 2.2550 2.5925 2.6001 3.0832 3.0867 3.4609 3.4628 8.9069 8.9078 10.9418 10.9439 11.5725 11.5737 12.1293 12.1304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836-0.4874 ( 9503 PWs) bands (ev): -40.7524 -40.7524 -40.7438 -40.7438 -39.7441 -39.7441 -39.7249 -39.7249 -17.6853 -17.6853 -14.3531 -14.3529 -14.1202 -14.1201 -13.6998 -13.6998 -4.4204 -4.4202 -2.8630 -2.8626 -2.5762 -2.5748 -2.2693 -2.2675 0.5727 0.5749 1.0057 1.0075 1.2592 1.2639 1.5483 1.5524 2.2690 2.2717 2.5160 2.5204 3.0089 3.0105 3.4240 3.4252 8.9078 8.9085 11.0385 11.0396 11.5025 11.5048 12.2445 12.2458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836-0.3180 ( 9510 PWs) bands (ev): -40.7562 -40.7562 -40.7478 -40.7478 -39.7401 -39.7401 -39.7208 -39.7208 -17.7398 -17.7398 -14.3629 -14.3628 -14.1203 -14.1202 -13.6140 -13.6140 -4.4270 -4.4268 -2.7095 -2.7077 -2.4370 -2.4325 -2.2408 -2.2371 0.5090 0.5103 0.9190 0.9228 1.1810 1.1902 1.6141 1.6253 2.3327 2.3372 2.5968 2.5993 2.8238 2.8255 3.2632 3.2638 8.7518 8.7530 11.2683 11.2693 11.7331 11.7356 12.1385 12.1392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1836-0.1486 ( 9497 PWs) bands (ev): -40.7609 -40.7609 -40.7527 -40.7527 -39.7350 -39.7350 -39.7158 -39.7158 -17.8065 -17.8065 -14.3763 -14.3762 -14.1269 -14.1268 -13.4923 -13.4923 -4.4576 -4.4575 -2.5165 -2.5129 -2.3477 -2.3434 -2.1491 -2.1450 0.4020 0.4024 0.8185 0.8199 1.1584 1.1652 1.6337 1.6433 2.4704 2.4745 2.5612 2.5677 2.8145 2.8181 3.0967 3.0982 8.6191 8.6207 11.3690 11.3708 11.6769 11.6776 12.1632 12.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504 0.0104 ( 9517 PWs) bands (ev): -40.7626 -40.7626 -40.7552 -40.7552 -39.7323 -39.7323 -39.7139 -39.7139 -17.8492 -17.8492 -14.3690 -14.3689 -14.1296 -14.1295 -13.4302 -13.4302 -4.4232 -4.4232 -2.5977 -2.5952 -2.2675 -2.2633 -2.1778 -2.1739 0.4325 0.4334 0.7581 0.7596 1.1336 1.1407 1.3684 1.3761 2.6947 2.6995 2.7537 2.7609 2.9796 2.9891 3.0335 3.0422 8.3185 8.3202 11.5492 11.5498 12.2197 12.2206 12.3584 12.3603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504 0.1798 ( 9497 PWs) bands (ev): -40.7605 -40.7605 -40.7530 -40.7530 -39.7344 -39.7344 -39.7162 -39.7162 -17.8222 -17.8221 -14.3632 -14.3631 -14.1273 -14.1272 -13.4737 -13.4737 -4.4599 -4.4597 -2.6171 -2.6137 -2.3567 -2.3533 -2.2874 -2.2835 0.4459 0.4472 0.8436 0.8457 1.1801 1.1840 1.4075 1.4113 2.6340 2.6365 2.8684 2.8779 3.0358 3.0483 3.1030 3.1101 8.3404 8.3421 11.5299 11.5317 11.9305 11.9321 12.4216 12.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504 0.3493 ( 9518 PWs) bands (ev): -40.7559 -40.7559 -40.7481 -40.7481 -39.7393 -39.7393 -39.7214 -39.7214 -17.7553 -17.7553 -14.3502 -14.3501 -14.1281 -14.1280 -13.5842 -13.5842 -4.4750 -4.4748 -2.6930 -2.6892 -2.5554 -2.5527 -2.4065 -2.4032 0.5334 0.5351 0.9905 0.9939 1.2537 1.2554 1.4879 1.4925 2.4464 2.4492 2.8120 2.8154 3.1958 3.1975 3.2863 3.2878 8.4166 8.4182 11.0742 11.0778 11.6792 11.6822 12.2786 12.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504 0.5187 ( 9499 PWs) bands (ev): -40.7521 -40.7521 -40.7441 -40.7441 -39.7433 -39.7433 -39.7256 -39.7256 -17.6972 -17.6972 -14.3398 -14.3397 -14.1385 -14.1384 -13.6725 -13.6725 -4.4578 -4.4575 -2.7962 -2.7932 -2.6839 -2.6811 -2.4427 -2.4406 0.6393 0.6413 1.0831 1.0857 1.2964 1.2997 1.5517 1.5573 2.3024 2.3064 2.6522 2.6563 3.2772 3.2823 3.4243 3.4290 8.5382 8.5391 10.6303 10.6326 11.4961 11.4983 12.1398 12.1404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504-0.4978 ( 9515 PWs) bands (ev): -40.7520 -40.7520 -40.7441 -40.7441 -39.7433 -39.7433 -39.7256 -39.7256 -17.6949 -17.6949 -14.3396 -14.3395 -14.1403 -14.1401 -13.6802 -13.6802 -4.4330 -4.4328 -2.7807 -2.7793 -2.6520 -2.6502 -2.4408 -2.4390 0.6795 0.6815 1.0686 1.0692 1.2891 1.2902 1.5270 1.5276 2.2949 2.2974 2.5862 2.5894 3.2184 3.2217 3.3843 3.3875 8.5384 8.5389 10.7478 10.7492 11.4418 11.4432 12.2099 12.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504-0.3284 ( 9510 PWs) bands (ev): -40.7558 -40.7558 -40.7481 -40.7481 -39.7394 -39.7394 -39.7214 -39.7214 -17.7504 -17.7504 -14.3499 -14.3498 -14.1304 -14.1303 -13.6032 -13.6031 -4.4148 -4.4146 -2.6380 -2.6365 -2.4944 -2.4895 -2.4174 -2.4126 0.6131 0.6147 0.9483 0.9515 1.2212 1.2292 1.4624 1.4706 2.4060 2.4070 2.6713 2.6739 3.0479 3.0505 3.2199 3.2206 8.4209 8.4218 11.2525 11.2555 11.6518 11.6549 12.3471 12.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3504-0.1590 ( 9504 PWs) bands (ev): -40.7605 -40.7605 -40.7531 -40.7531 -39.7344 -39.7344 -39.7162 -39.7162 -17.8185 -17.8185 -14.3631 -14.3630 -14.1282 -14.1281 -13.4899 -13.4899 -4.4062 -4.4061 -2.5692 -2.5668 -2.3584 -2.3566 -2.2478 -2.2457 0.5014 0.5023 0.8077 0.8100 1.1516 1.1610 1.3974 1.4076 2.5877 2.5899 2.7482 2.7577 2.9404 2.9505 3.0535 3.0579 8.3403 8.3416 11.5252 11.5281 12.0874 12.0895 12.2840 12.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4835 0.0625 ( 9512 PWs) bands (ev): -40.7623 -40.7623 -40.7555 -40.7555 -39.7320 -39.7320 -39.7141 -39.7141 -17.8554 -17.8554 -14.3598 -14.3598 -14.1318 -14.1318 -13.4298 -13.4298 -4.3864 -4.3864 -2.6519 -2.6519 -2.2367 -2.2367 -2.2306 -2.2306 0.5010 0.5010 0.7503 0.7503 1.1160 1.1160 1.2365 1.2365 2.7182 2.7182 2.8903 2.8903 2.9566 2.9566 3.1105 3.1105 8.1902 8.1902 11.6932 11.6932 12.4672 12.4672 12.5175 12.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4835 0.2319 ( 9505 PWs) bands (ev): -40.7602 -40.7602 -40.7533 -40.7533 -39.7341 -39.7341 -39.7164 -39.7164 -17.8263 -17.8263 -14.3535 -14.3535 -14.1323 -14.1323 -13.4797 -13.4797 -4.4070 -4.4069 -2.6297 -2.6281 -2.3358 -2.3353 -2.3278 -2.3267 0.5383 0.5387 0.8213 0.8232 1.1485 1.1486 1.3022 1.3046 2.6289 2.6291 2.9079 2.9092 3.0397 3.0407 3.1059 3.1067 8.2072 8.2076 11.5668 11.5689 12.2250 12.2282 12.5374 12.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4835 0.4013 ( 9508 PWs) bands (ev): -40.7556 -40.7556 -40.7483 -40.7483 -39.7390 -39.7390 -39.7217 -39.7217 -17.7582 -17.7582 -14.3392 -14.3392 -14.1398 -14.1398 -13.5870 -13.5870 -4.4386 -4.4384 -2.6451 -2.6420 -2.5284 -2.5279 -2.4999 -2.4965 0.6359 0.6364 0.9761 0.9783 1.2088 1.2089 1.4473 1.4508 2.4421 2.4435 2.8047 2.8055 3.2241 3.2249 3.2370 3.2378 8.2716 8.2723 11.0884 11.0888 11.6457 11.6460 12.4072 12.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4835 0.5708 ( 9526 PWs) bands (ev): -40.7519 -40.7519 -40.7443 -40.7443 -39.7429 -39.7429 -39.7260 -39.7260 -17.7008 -17.7008 -14.3276 -14.3276 -14.1557 -14.1557 -13.6655 -13.6655 -4.4515 -4.4514 -2.7594 -2.7587 -2.6769 -2.6768 -2.5319 -2.5312 0.7291 0.7292 1.0906 1.0915 1.2473 1.2473 1.5679 1.5698 2.3084 2.3094 2.6786 2.6789 3.3513 3.3515 3.3937 3.3938 8.3766 8.3770 10.4905 10.4912 11.4347 11.4350 12.1897 12.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8950 ev ! total energy = -201.94359996 Ry Harris-Foulkes estimate = -201.94359997 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.81025847 Ry hartree contribution = 70.56132776 Ry xc contribution = -49.70195586 Ry ewald contribution = -110.99271339 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Li4CO4.save init_run : 20.26s CPU 31.32s WALL ( 1 calls) electrons : 799.96s CPU 817.13s WALL ( 1 calls) Called by init_run: wfcinit : 17.50s CPU 19.55s WALL ( 1 calls) potinit : 0.30s CPU 1.85s WALL ( 1 calls) Called by electrons: c_bands : 711.62s CPU 725.31s WALL ( 19 calls) sum_band : 86.29s CPU 87.98s WALL ( 19 calls) v_of_rho : 0.23s CPU 1.42s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.21s CPU 0.79s WALL ( 20 calls) newd : 1.53s CPU 1.75s WALL ( 20 calls) mix_rho : 0.30s CPU 1.26s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.05s CPU 2.92s WALL ( 4992 calls) cegterg : 688.70s CPU 702.01s WALL ( 2432 calls) Called by sum_band: sum_band:bec : 2.91s CPU 3.91s WALL ( 2432 calls) addusdens : 0.65s CPU 0.66s WALL ( 19 calls) Called by *egterg: h_psi : 414.54s CPU 422.26s WALL ( 10269 calls) s_psi : 30.66s CPU 30.67s WALL ( 10269 calls) g_psi : 1.16s CPU 1.24s WALL ( 7709 calls) cdiaghg : 129.61s CPU 129.24s WALL ( 10141 calls) cegterg:over : 54.61s CPU 52.46s WALL ( 7709 calls) cegterg:upda : 16.43s CPU 19.31s WALL ( 7709 calls) cegterg:last : 7.02s CPU 7.92s WALL ( 2435 calls) Called by h_psi: h_psi:vloc : 337.44s CPU 342.85s WALL ( 10269 calls) h_psi:vnl : 76.06s CPU 77.69s WALL ( 10269 calls) add_vuspsi : 23.86s CPU 27.50s WALL ( 10269 calls) General routines calbec : 69.53s CPU 66.70s WALL ( 12701 calls) fft : 0.31s CPU 2.69s WALL ( 376 calls) fftw : 386.52s CPU 387.94s WALL ( 1534524 calls) Parallel routines fft_scatter : 251.07s CPU 245.05s WALL ( 1534900 calls) PWSCF : 14m 5.43s CPU 15m29.90s WALL This run was terminated on: 5:23:49 6Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=