Program PWSCF v.5.1.1 starts on 12Oct2015 at 19:16:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 43 25 7 1076 465 80 Max 44 26 8 1078 487 84 Sum 2083 1215 369 51671 22859 3943 bravais-lattice index = 14 lattice parameter (alat) = 8.9938 a.u. unit-cell volume = 523.8343 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.993835 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.480768 celldm(5)= -0.480768 celldm(6)= -0.038464 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.038464 0.999260 0.000000 ) a(3) = ( -0.480768 -0.499630 0.720577 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.038492 0.693888 ) b(2) = ( 0.000000 1.000741 0.693888 ) b(3) = ( 0.000000 0.000000 1.387776 ) 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 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= 234 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 0.1982537), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3965074), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5947611), wk = 0.0079365 k( 5) = ( 0.0000000 0.1667901 0.1156480), wk = 0.0039683 k( 6) = ( 0.0000000 0.1667901 0.3139017), wk = 0.0039683 k( 7) = ( 0.0000000 0.1667901 0.5121554), wk = 0.0039683 k( 8) = ( 0.0000000 0.1667901 0.7104091), wk = 0.0039683 k( 9) = ( 0.0000000 0.1667901 -0.4791131), wk = 0.0039683 k( 10) = ( 0.0000000 0.1667901 -0.2808594), wk = 0.0039683 k( 11) = ( 0.0000000 0.1667901 -0.0826057), wk = 0.0039683 k( 12) = ( 0.0000000 0.3335802 0.2312960), wk = 0.0039683 k( 13) = ( 0.0000000 0.3335802 0.4295497), wk = 0.0039683 k( 14) = ( 0.0000000 0.3335802 0.6278034), wk = 0.0039683 k( 15) = ( 0.0000000 0.3335802 0.8260571), wk = 0.0039683 k( 16) = ( 0.0000000 0.3335802 -0.3634651), wk = 0.0039683 k( 17) = ( 0.0000000 0.3335802 -0.1652114), wk = 0.0039683 k( 18) = ( 0.0000000 0.3335802 0.0330423), wk = 0.0039683 k( 19) = ( 0.0000000 -0.5003703 -0.3469440), wk = 0.0019841 k( 20) = ( 0.0000000 -0.5003703 -0.1486903), wk = 0.0039683 k( 21) = ( 0.0000000 -0.5003703 0.0495634), wk = 0.0039683 k( 22) = ( 0.0000000 -0.5003703 0.2478171), wk = 0.0039683 k( 23) = ( 0.1666667 0.0064154 0.1156480), wk = 0.0039683 k( 24) = ( 0.1666667 0.0064154 0.3139017), wk = 0.0039683 k( 25) = ( 0.1666667 0.0064154 0.5121554), wk = 0.0039683 k( 26) = ( 0.1666667 0.0064154 0.7104091), wk = 0.0039683 k( 27) = ( 0.1666667 0.0064154 -0.4791131), wk = 0.0039683 k( 28) = ( 0.1666667 0.0064154 -0.2808594), wk = 0.0039683 k( 29) = ( 0.1666667 0.0064154 -0.0826057), wk = 0.0039683 k( 30) = ( 0.1666667 0.1732054 0.2312960), wk = 0.0039683 k( 31) = ( 0.1666667 0.1732054 0.4295497), wk = 0.0039683 k( 32) = ( 0.1666667 0.1732054 0.6278034), wk = 0.0039683 k( 33) = ( 0.1666667 0.1732054 0.8260571), wk = 0.0039683 k( 34) = ( 0.1666667 0.1732054 -0.3634651), wk = 0.0039683 k( 35) = ( 0.1666667 0.1732054 -0.1652114), wk = 0.0039683 k( 36) = ( 0.1666667 0.1732054 0.0330423), wk = 0.0039683 k( 37) = ( 0.1666667 0.3399955 0.3469440), wk = 0.0039683 k( 38) = ( 0.1666667 0.3399955 0.5451977), wk = 0.0039683 k( 39) = ( 0.1666667 0.3399955 0.7434514), wk = 0.0039683 k( 40) = ( 0.1666667 0.3399955 0.9417051), wk = 0.0039683 k( 41) = ( 0.1666667 0.3399955 -0.2478171), wk = 0.0039683 k( 42) = ( 0.1666667 0.3399955 -0.0495634), wk = 0.0039683 k( 43) = ( 0.1666667 0.3399955 0.1486903), wk = 0.0039683 k( 44) = ( 0.1666667 -0.4939549 -0.2312960), wk = 0.0039683 k( 45) = ( 0.1666667 -0.4939549 -0.0330423), wk = 0.0039683 k( 46) = ( 0.1666667 -0.4939549 0.1652114), wk = 0.0039683 k( 47) = ( 0.1666667 -0.4939549 0.3634651), wk = 0.0039683 k( 48) = ( 0.1666667 -0.4939549 -0.8260571), wk = 0.0039683 k( 49) = ( 0.1666667 -0.4939549 -0.6278034), wk = 0.0039683 k( 50) = ( 0.1666667 -0.4939549 -0.4295497), wk = 0.0039683 k( 51) = ( 0.1666667 -0.3271648 -0.1156480), wk = 0.0039683 k( 52) = ( 0.1666667 -0.3271648 0.0826057), wk = 0.0039683 k( 53) = ( 0.1666667 -0.3271648 0.2808594), wk = 0.0039683 k( 54) = ( 0.1666667 -0.3271648 0.4791131), wk = 0.0039683 k( 55) = ( 0.1666667 -0.3271648 -0.7104091), wk = 0.0039683 k( 56) = ( 0.1666667 -0.3271648 -0.5121554), wk = 0.0039683 k( 57) = ( 0.1666667 -0.3271648 -0.3139017), wk = 0.0039683 k( 58) = ( 0.1666667 -0.1603747 0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1603747 0.1982537), wk = 0.0079365 k( 60) = ( 0.1666667 -0.1603747 0.3965074), wk = 0.0079365 k( 61) = ( 0.1666667 -0.1603747 0.5947611), wk = 0.0079365 k( 62) = ( 0.3333333 0.0128307 0.2312960), wk = 0.0039683 k( 63) = ( 0.3333333 0.0128307 0.4295497), wk = 0.0039683 k( 64) = ( 0.3333333 0.0128307 0.6278034), wk = 0.0039683 k( 65) = ( 0.3333333 0.0128307 0.8260571), wk = 0.0039683 k( 66) = ( 0.3333333 0.0128307 -0.3634651), wk = 0.0039683 k( 67) = ( 0.3333333 0.0128307 -0.1652114), wk = 0.0039683 k( 68) = ( 0.3333333 0.0128307 0.0330423), wk = 0.0039683 k( 69) = ( 0.3333333 0.1796208 0.3469440), wk = 0.0039683 k( 70) = ( 0.3333333 0.1796208 0.5451977), wk = 0.0039683 k( 71) = ( 0.3333333 0.1796208 0.7434514), wk = 0.0039683 k( 72) = ( 0.3333333 0.1796208 0.9417051), wk = 0.0039683 k( 73) = ( 0.3333333 0.1796208 -0.2478171), wk = 0.0039683 k( 74) = ( 0.3333333 0.1796208 -0.0495634), wk = 0.0039683 k( 75) = ( 0.3333333 0.1796208 0.1486903), wk = 0.0039683 k( 76) = ( 0.3333333 0.3464109 0.4625920), wk = 0.0039683 k( 77) = ( 0.3333333 0.3464109 0.6608457), wk = 0.0039683 k( 78) = ( 0.3333333 0.3464109 0.8590994), wk = 0.0039683 k( 79) = ( 0.3333333 0.3464109 1.0573531), wk = 0.0039683 k( 80) = ( 0.3333333 0.3464109 -0.1321691), wk = 0.0039683 k( 81) = ( 0.3333333 0.3464109 0.0660846), wk = 0.0039683 k( 82) = ( 0.3333333 0.3464109 0.2643383), wk = 0.0039683 k( 83) = ( 0.3333333 -0.4875396 -0.1156480), wk = 0.0039683 k( 84) = ( 0.3333333 -0.4875396 0.0826057), wk = 0.0039683 k( 85) = ( 0.3333333 -0.4875396 0.2808594), wk = 0.0039683 k( 86) = ( 0.3333333 -0.4875396 0.4791131), wk = 0.0039683 k( 87) = ( 0.3333333 -0.4875396 -0.7104091), wk = 0.0039683 k( 88) = ( 0.3333333 -0.4875396 -0.5121554), wk = 0.0039683 k( 89) = ( 0.3333333 -0.4875396 -0.3139017), wk = 0.0039683 k( 90) = ( 0.3333333 -0.3207495 0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3207495 0.1982537), wk = 0.0079365 k( 92) = ( 0.3333333 -0.3207495 0.3965074), wk = 0.0079365 k( 93) = ( 0.3333333 -0.3207495 0.5947611), wk = 0.0079365 k( 94) = ( 0.3333333 -0.1539594 0.1156480), wk = 0.0039683 k( 95) = ( 0.3333333 -0.1539594 0.3139017), wk = 0.0039683 k( 96) = ( 0.3333333 -0.1539594 0.5121554), wk = 0.0039683 k( 97) = ( 0.3333333 -0.1539594 0.7104091), wk = 0.0039683 k( 98) = ( 0.3333333 -0.1539594 -0.4791131), wk = 0.0039683 k( 99) = ( 0.3333333 -0.1539594 -0.2808594), wk = 0.0039683 k( 100) = ( 0.3333333 -0.1539594 -0.0826057), wk = 0.0039683 k( 101) = ( -0.5000000 -0.0192461 -0.3469440), wk = 0.0019841 k( 102) = ( -0.5000000 -0.0192461 -0.1486903), wk = 0.0039683 k( 103) = ( -0.5000000 -0.0192461 0.0495634), wk = 0.0039683 k( 104) = ( -0.5000000 -0.0192461 0.2478171), wk = 0.0039683 k( 105) = ( -0.5000000 0.1475440 -0.2312960), wk = 0.0039683 k( 106) = ( -0.5000000 0.1475440 -0.0330423), wk = 0.0039683 k( 107) = ( -0.5000000 0.1475440 0.1652114), wk = 0.0039683 k( 108) = ( -0.5000000 0.1475440 0.3634651), wk = 0.0039683 k( 109) = ( -0.5000000 0.1475440 -0.8260571), wk = 0.0039683 k( 110) = ( -0.5000000 0.1475440 -0.6278034), wk = 0.0039683 k( 111) = ( -0.5000000 0.1475440 -0.4295497), wk = 0.0039683 k( 112) = ( -0.5000000 0.3143341 -0.1156480), wk = 0.0039683 k( 113) = ( -0.5000000 0.3143341 0.0826057), wk = 0.0039683 k( 114) = ( -0.5000000 0.3143341 0.2808594), wk = 0.0039683 k( 115) = ( -0.5000000 0.3143341 0.4791131), wk = 0.0039683 k( 116) = ( -0.5000000 0.3143341 -0.7104091), wk = 0.0039683 k( 117) = ( -0.5000000 0.3143341 -0.5121554), wk = 0.0039683 k( 118) = ( -0.5000000 0.3143341 -0.3139017), wk = 0.0039683 k( 119) = ( -0.5000000 -0.5196163 -0.6938880), wk = 0.0039683 k( 120) = ( -0.5000000 -0.5196163 -0.4956343), wk = 0.0079365 k( 121) = ( -0.5000000 -0.5196163 -0.2973806), wk = 0.0079365 k( 122) = ( -0.5000000 -0.5196163 -0.0991269), wk = 0.0079365 k( 123) = ( 0.0000000 -0.1667901 0.1156480), wk = 0.0039683 k( 124) = ( 0.0000000 -0.1667901 0.3139017), wk = 0.0039683 k( 125) = ( 0.0000000 -0.1667901 0.5121554), wk = 0.0039683 k( 126) = ( 0.0000000 -0.1667901 0.7104091), wk = 0.0039683 k( 127) = ( 0.0000000 -0.1667901 -0.4791131), wk = 0.0039683 k( 128) = ( 0.0000000 -0.1667901 -0.2808594), wk = 0.0039683 k( 129) = ( 0.0000000 -0.1667901 -0.0826057), wk = 0.0039683 k( 130) = ( 0.0000000 -0.3335802 0.2312960), wk = 0.0039683 k( 131) = ( 0.0000000 -0.3335802 0.4295497), wk = 0.0039683 k( 132) = ( 0.0000000 -0.3335802 0.6278034), wk = 0.0039683 k( 133) = ( 0.0000000 -0.3335802 0.8260571), wk = 0.0039683 k( 134) = ( 0.0000000 -0.3335802 -0.3634651), wk = 0.0039683 k( 135) = ( 0.0000000 -0.3335802 -0.1652114), wk = 0.0039683 k( 136) = ( 0.0000000 -0.3335802 0.0330423), wk = 0.0039683 k( 137) = ( 0.0000000 0.5003703 -0.3469440), wk = 0.0019841 k( 138) = ( 0.0000000 0.5003703 -0.1486903), wk = 0.0039683 k( 139) = ( 0.0000000 0.5003703 0.0495634), wk = 0.0039683 k( 140) = ( 0.0000000 0.5003703 0.2478171), wk = 0.0039683 k( 141) = ( -0.1666667 -0.0064154 0.1156480), wk = 0.0039683 k( 142) = ( -0.1666667 -0.0064154 0.3139017), wk = 0.0039683 k( 143) = ( -0.1666667 -0.0064154 0.5121554), wk = 0.0039683 k( 144) = ( -0.1666667 -0.0064154 0.7104091), wk = 0.0039683 k( 145) = ( -0.1666667 -0.0064154 -0.4791131), wk = 0.0039683 k( 146) = ( -0.1666667 -0.0064154 -0.2808594), wk = 0.0039683 k( 147) = ( -0.1666667 -0.0064154 -0.0826057), wk = 0.0039683 k( 148) = ( -0.1666667 -0.1732054 0.2312960), wk = 0.0039683 k( 149) = ( -0.1666667 -0.1732054 0.4295497), wk = 0.0039683 k( 150) = ( -0.1666667 -0.1732054 0.6278034), wk = 0.0039683 k( 151) = ( -0.1666667 -0.1732054 0.8260571), wk = 0.0039683 k( 152) = ( -0.1666667 -0.1732054 -0.3634651), wk = 0.0039683 k( 153) = ( -0.1666667 -0.1732054 -0.1652114), wk = 0.0039683 k( 154) = ( -0.1666667 -0.1732054 0.0330423), wk = 0.0039683 k( 155) = ( -0.1666667 -0.3399955 0.3469440), wk = 0.0039683 k( 156) = ( -0.1666667 -0.3399955 0.5451977), wk = 0.0039683 k( 157) = ( -0.1666667 -0.3399955 0.7434514), wk = 0.0039683 k( 158) = ( -0.1666667 -0.3399955 0.9417051), wk = 0.0039683 k( 159) = ( -0.1666667 -0.3399955 -0.2478171), wk = 0.0039683 k( 160) = ( -0.1666667 -0.3399955 -0.0495634), wk = 0.0039683 k( 161) = ( -0.1666667 -0.3399955 0.1486903), wk = 0.0039683 k( 162) = ( -0.1666667 0.4939549 -0.2312960), wk = 0.0039683 k( 163) = ( -0.1666667 0.4939549 -0.0330423), wk = 0.0039683 k( 164) = ( -0.1666667 0.4939549 0.1652114), wk = 0.0039683 k( 165) = ( -0.1666667 0.4939549 0.3634651), wk = 0.0039683 k( 166) = ( -0.1666667 0.4939549 -0.8260571), wk = 0.0039683 k( 167) = ( -0.1666667 0.4939549 -0.6278034), wk = 0.0039683 k( 168) = ( -0.1666667 0.4939549 -0.4295497), wk = 0.0039683 k( 169) = ( -0.1666667 0.3271648 -0.1156480), wk = 0.0039683 k( 170) = ( -0.1666667 0.3271648 0.0826057), wk = 0.0039683 k( 171) = ( -0.1666667 0.3271648 0.2808594), wk = 0.0039683 k( 172) = ( -0.1666667 0.3271648 0.4791131), wk = 0.0039683 k( 173) = ( -0.1666667 0.3271648 -0.7104091), wk = 0.0039683 k( 174) = ( -0.1666667 0.3271648 -0.5121554), wk = 0.0039683 k( 175) = ( -0.1666667 0.3271648 -0.3139017), wk = 0.0039683 k( 176) = ( -0.1666667 0.1603747 0.1982537), wk = 0.0079365 k( 177) = ( -0.1666667 0.1603747 0.3965074), wk = 0.0079365 k( 178) = ( -0.1666667 0.1603747 0.5947611), wk = 0.0079365 k( 179) = ( -0.3333333 -0.0128307 0.2312960), wk = 0.0039683 k( 180) = ( -0.3333333 -0.0128307 0.4295497), wk = 0.0039683 k( 181) = ( -0.3333333 -0.0128307 0.6278034), wk = 0.0039683 k( 182) = ( -0.3333333 -0.0128307 0.8260571), wk = 0.0039683 k( 183) = ( -0.3333333 -0.0128307 -0.3634651), wk = 0.0039683 k( 184) = ( -0.3333333 -0.0128307 -0.1652114), wk = 0.0039683 k( 185) = ( -0.3333333 -0.0128307 0.0330423), wk = 0.0039683 k( 186) = ( -0.3333333 -0.1796208 0.3469440), wk = 0.0039683 k( 187) = ( -0.3333333 -0.1796208 0.5451977), wk = 0.0039683 k( 188) = ( -0.3333333 -0.1796208 0.7434514), wk = 0.0039683 k( 189) = ( -0.3333333 -0.1796208 0.9417051), wk = 0.0039683 k( 190) = ( -0.3333333 -0.1796208 -0.2478171), wk = 0.0039683 k( 191) = ( -0.3333333 -0.1796208 -0.0495634), wk = 0.0039683 k( 192) = ( -0.3333333 -0.1796208 0.1486903), wk = 0.0039683 k( 193) = ( -0.3333333 -0.3464109 0.4625920), wk = 0.0039683 k( 194) = ( -0.3333333 -0.3464109 0.6608457), wk = 0.0039683 k( 195) = ( -0.3333333 -0.3464109 0.8590994), wk = 0.0039683 k( 196) = ( -0.3333333 -0.3464109 1.0573531), wk = 0.0039683 k( 197) = ( -0.3333333 -0.3464109 -0.1321691), wk = 0.0039683 k( 198) = ( -0.3333333 -0.3464109 0.0660846), wk = 0.0039683 k( 199) = ( -0.3333333 -0.3464109 0.2643383), wk = 0.0039683 k( 200) = ( -0.3333333 0.4875396 -0.1156480), wk = 0.0039683 k( 201) = ( -0.3333333 0.4875396 0.0826057), wk = 0.0039683 k( 202) = ( -0.3333333 0.4875396 0.2808594), wk = 0.0039683 k( 203) = ( -0.3333333 0.4875396 0.4791131), wk = 0.0039683 k( 204) = ( -0.3333333 0.4875396 -0.7104091), wk = 0.0039683 k( 205) = ( -0.3333333 0.4875396 -0.5121554), wk = 0.0039683 k( 206) = ( -0.3333333 0.4875396 -0.3139017), wk = 0.0039683 k( 207) = ( -0.3333333 0.3207495 0.1982537), wk = 0.0079365 k( 208) = ( -0.3333333 0.3207495 0.3965074), wk = 0.0079365 k( 209) = ( -0.3333333 0.3207495 0.5947611), wk = 0.0079365 k( 210) = ( -0.3333333 0.1539594 0.1156480), wk = 0.0039683 k( 211) = ( -0.3333333 0.1539594 0.3139017), wk = 0.0039683 k( 212) = ( -0.3333333 0.1539594 0.5121554), wk = 0.0039683 k( 213) = ( -0.3333333 0.1539594 0.7104091), wk = 0.0039683 k( 214) = ( -0.3333333 0.1539594 -0.4791131), wk = 0.0039683 k( 215) = ( -0.3333333 0.1539594 -0.2808594), wk = 0.0039683 k( 216) = ( -0.3333333 0.1539594 -0.0826057), wk = 0.0039683 k( 217) = ( 0.5000000 0.0192461 -0.3469440), wk = 0.0019841 k( 218) = ( 0.5000000 0.0192461 -0.1486903), wk = 0.0039683 k( 219) = ( 0.5000000 0.0192461 0.0495634), wk = 0.0039683 k( 220) = ( 0.5000000 0.0192461 0.2478171), wk = 0.0039683 k( 221) = ( 0.5000000 -0.1475440 -0.2312960), wk = 0.0039683 k( 222) = ( 0.5000000 -0.1475440 -0.0330423), wk = 0.0039683 k( 223) = ( 0.5000000 -0.1475440 0.1652114), wk = 0.0039683 k( 224) = ( 0.5000000 -0.1475440 0.3634651), wk = 0.0039683 k( 225) = ( 0.5000000 -0.1475440 -0.8260571), wk = 0.0039683 k( 226) = ( 0.5000000 -0.1475440 -0.6278034), wk = 0.0039683 k( 227) = ( 0.5000000 -0.1475440 -0.4295497), wk = 0.0039683 k( 228) = ( 0.5000000 -0.3143341 -0.1156480), wk = 0.0039683 k( 229) = ( 0.5000000 -0.3143341 0.0826057), wk = 0.0039683 k( 230) = ( 0.5000000 -0.3143341 0.2808594), wk = 0.0039683 k( 231) = ( 0.5000000 -0.3143341 0.4791131), wk = 0.0039683 k( 232) = ( 0.5000000 -0.3143341 -0.7104091), wk = 0.0039683 k( 233) = ( 0.5000000 -0.3143341 -0.5121554), wk = 0.0039683 k( 234) = ( 0.5000000 -0.3143341 -0.3139017), wk = 0.0039683 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 = 0.0039683 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0039683 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0039683 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0039683 k( 9) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0039683 k( 10) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0039683 k( 11) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0039683 k( 12) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0039683 k( 13) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0039683 k( 14) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0039683 k( 15) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0039683 k( 16) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0039683 k( 17) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0039683 k( 18) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0039683 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019841 k( 20) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0039683 k( 21) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0039683 k( 22) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0039683 k( 23) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0039683 k( 24) = ( 0.1666667 0.0000000 0.1428571), wk = 0.0039683 k( 25) = ( 0.1666667 0.0000000 0.2857143), wk = 0.0039683 k( 26) = ( 0.1666667 0.0000000 0.4285714), wk = 0.0039683 k( 27) = ( 0.1666667 0.0000000 -0.4285714), wk = 0.0039683 k( 28) = ( 0.1666667 0.0000000 -0.2857143), wk = 0.0039683 k( 29) = ( 0.1666667 0.0000000 -0.1428571), wk = 0.0039683 k( 30) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0039683 k( 31) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0039683 k( 32) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0039683 k( 33) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0039683 k( 34) = ( 0.1666667 0.1666667 -0.4285714), wk = 0.0039683 k( 35) = ( 0.1666667 0.1666667 -0.2857143), wk = 0.0039683 k( 36) = ( 0.1666667 0.1666667 -0.1428571), wk = 0.0039683 k( 37) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0039683 k( 38) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0039683 k( 39) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0039683 k( 40) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0039683 k( 41) = ( 0.1666667 0.3333333 -0.4285714), wk = 0.0039683 k( 42) = ( 0.1666667 0.3333333 -0.2857143), wk = 0.0039683 k( 43) = ( 0.1666667 0.3333333 -0.1428571), wk = 0.0039683 k( 44) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0039683 k( 45) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0039683 k( 46) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0039683 k( 47) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0039683 k( 48) = ( 0.1666667 -0.5000000 -0.4285714), wk = 0.0039683 k( 49) = ( 0.1666667 -0.5000000 -0.2857143), wk = 0.0039683 k( 50) = ( 0.1666667 -0.5000000 -0.1428571), wk = 0.0039683 k( 51) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0039683 k( 52) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0039683 k( 53) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0039683 k( 54) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0039683 k( 55) = ( 0.1666667 -0.3333333 -0.4285714), wk = 0.0039683 k( 56) = ( 0.1666667 -0.3333333 -0.2857143), wk = 0.0039683 k( 57) = ( 0.1666667 -0.3333333 -0.1428571), wk = 0.0039683 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) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0039683 k( 63) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0039683 k( 64) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0039683 k( 65) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0039683 k( 66) = ( 0.3333333 0.0000000 -0.4285714), wk = 0.0039683 k( 67) = ( 0.3333333 0.0000000 -0.2857143), wk = 0.0039683 k( 68) = ( 0.3333333 0.0000000 -0.1428571), wk = 0.0039683 k( 69) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0039683 k( 70) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0039683 k( 71) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0039683 k( 72) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0039683 k( 73) = ( 0.3333333 0.1666667 -0.4285714), wk = 0.0039683 k( 74) = ( 0.3333333 0.1666667 -0.2857143), wk = 0.0039683 k( 75) = ( 0.3333333 0.1666667 -0.1428571), wk = 0.0039683 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0039683 k( 77) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0039683 k( 78) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0039683 k( 79) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0039683 k( 80) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0039683 k( 81) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0039683 k( 82) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0039683 k( 83) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0039683 k( 84) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0039683 k( 85) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0039683 k( 86) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0039683 k( 87) = ( 0.3333333 -0.5000000 -0.4285714), wk = 0.0039683 k( 88) = ( 0.3333333 -0.5000000 -0.2857143), wk = 0.0039683 k( 89) = ( 0.3333333 -0.5000000 -0.1428571), wk = 0.0039683 k( 90) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0079365 k( 92) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0079365 k( 93) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0079365 k( 94) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0039683 k( 95) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0039683 k( 96) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0039683 k( 97) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0039683 k( 98) = ( 0.3333333 -0.1666667 -0.4285714), wk = 0.0039683 k( 99) = ( 0.3333333 -0.1666667 -0.2857143), wk = 0.0039683 k( 100) = ( 0.3333333 -0.1666667 -0.1428571), wk = 0.0039683 k( 101) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019841 k( 102) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0039683 k( 103) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0039683 k( 104) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0039683 k( 105) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0039683 k( 106) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0039683 k( 107) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0039683 k( 108) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0039683 k( 109) = ( -0.5000000 0.1666667 -0.4285714), wk = 0.0039683 k( 110) = ( -0.5000000 0.1666667 -0.2857143), wk = 0.0039683 k( 111) = ( -0.5000000 0.1666667 -0.1428571), wk = 0.0039683 k( 112) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0039683 k( 113) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0039683 k( 114) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0039683 k( 115) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0039683 k( 116) = ( -0.5000000 0.3333333 -0.4285714), wk = 0.0039683 k( 117) = ( -0.5000000 0.3333333 -0.2857143), wk = 0.0039683 k( 118) = ( -0.5000000 0.3333333 -0.1428571), wk = 0.0039683 k( 119) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 120) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 121) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 122) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 k( 123) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0039683 k( 124) = ( 0.0000000 -0.1666667 0.3095238), wk = 0.0039683 k( 125) = ( 0.0000000 -0.1666667 0.4523810), wk = 0.0039683 k( 126) = ( 0.0000000 -0.1666667 0.5952381), wk = 0.0039683 k( 127) = ( 0.0000000 -0.1666667 -0.2619048), wk = 0.0039683 k( 128) = ( 0.0000000 -0.1666667 -0.1190476), wk = 0.0039683 k( 129) = ( 0.0000000 -0.1666667 0.0238095), wk = 0.0039683 k( 130) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0039683 k( 131) = ( 0.0000000 -0.3333333 0.4761905), wk = 0.0039683 k( 132) = ( 0.0000000 -0.3333333 0.6190476), wk = 0.0039683 k( 133) = ( 0.0000000 -0.3333333 0.7619048), wk = 0.0039683 k( 134) = ( 0.0000000 -0.3333333 -0.0952381), wk = 0.0039683 k( 135) = ( 0.0000000 -0.3333333 0.0476190), wk = 0.0039683 k( 136) = ( 0.0000000 -0.3333333 0.1904762), wk = 0.0039683 k( 137) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0019841 k( 138) = ( 0.0000000 0.5000000 -0.3571429), wk = 0.0039683 k( 139) = ( 0.0000000 0.5000000 -0.2142857), wk = 0.0039683 k( 140) = ( 0.0000000 0.5000000 -0.0714286), wk = 0.0039683 k( 141) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0039683 k( 142) = ( -0.1666667 0.0000000 0.3095238), wk = 0.0039683 k( 143) = ( -0.1666667 0.0000000 0.4523810), wk = 0.0039683 k( 144) = ( -0.1666667 0.0000000 0.5952381), wk = 0.0039683 k( 145) = ( -0.1666667 0.0000000 -0.2619048), wk = 0.0039683 k( 146) = ( -0.1666667 0.0000000 -0.1190476), wk = 0.0039683 k( 147) = ( -0.1666667 0.0000000 0.0238095), wk = 0.0039683 k( 148) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0039683 k( 149) = ( -0.1666667 -0.1666667 0.4761905), wk = 0.0039683 k( 150) = ( -0.1666667 -0.1666667 0.6190476), wk = 0.0039683 k( 151) = ( -0.1666667 -0.1666667 0.7619048), wk = 0.0039683 k( 152) = ( -0.1666667 -0.1666667 -0.0952381), wk = 0.0039683 k( 153) = ( -0.1666667 -0.1666667 0.0476190), wk = 0.0039683 k( 154) = ( -0.1666667 -0.1666667 0.1904762), wk = 0.0039683 k( 155) = ( -0.1666667 -0.3333333 0.5000000), wk = 0.0039683 k( 156) = ( -0.1666667 -0.3333333 0.6428571), wk = 0.0039683 k( 157) = ( -0.1666667 -0.3333333 0.7857143), wk = 0.0039683 k( 158) = ( -0.1666667 -0.3333333 0.9285714), wk = 0.0039683 k( 159) = ( -0.1666667 -0.3333333 0.0714286), wk = 0.0039683 k( 160) = ( -0.1666667 -0.3333333 0.2142857), wk = 0.0039683 k( 161) = ( -0.1666667 -0.3333333 0.3571429), wk = 0.0039683 k( 162) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0039683 k( 163) = ( -0.1666667 0.5000000 -0.1904762), wk = 0.0039683 k( 164) = ( -0.1666667 0.5000000 -0.0476190), wk = 0.0039683 k( 165) = ( -0.1666667 0.5000000 0.0952381), wk = 0.0039683 k( 166) = ( -0.1666667 0.5000000 -0.7619048), wk = 0.0039683 k( 167) = ( -0.1666667 0.5000000 -0.6190476), wk = 0.0039683 k( 168) = ( -0.1666667 0.5000000 -0.4761905), wk = 0.0039683 k( 169) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0039683 k( 170) = ( -0.1666667 0.3333333 -0.0238095), wk = 0.0039683 k( 171) = ( -0.1666667 0.3333333 0.1190476), wk = 0.0039683 k( 172) = ( -0.1666667 0.3333333 0.2619048), wk = 0.0039683 k( 173) = ( -0.1666667 0.3333333 -0.5952381), wk = 0.0039683 k( 174) = ( -0.1666667 0.3333333 -0.4523810), wk = 0.0039683 k( 175) = ( -0.1666667 0.3333333 -0.3095238), wk = 0.0039683 k( 176) = ( -0.1666667 0.1666667 0.1428571), wk = 0.0079365 k( 177) = ( -0.1666667 0.1666667 0.2857143), wk = 0.0079365 k( 178) = ( -0.1666667 0.1666667 0.4285714), wk = 0.0079365 k( 179) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0039683 k( 180) = ( -0.3333333 0.0000000 0.4761905), wk = 0.0039683 k( 181) = ( -0.3333333 0.0000000 0.6190476), wk = 0.0039683 k( 182) = ( -0.3333333 0.0000000 0.7619048), wk = 0.0039683 k( 183) = ( -0.3333333 0.0000000 -0.0952381), wk = 0.0039683 k( 184) = ( -0.3333333 0.0000000 0.0476190), wk = 0.0039683 k( 185) = ( -0.3333333 0.0000000 0.1904762), wk = 0.0039683 k( 186) = ( -0.3333333 -0.1666667 0.5000000), wk = 0.0039683 k( 187) = ( -0.3333333 -0.1666667 0.6428571), wk = 0.0039683 k( 188) = ( -0.3333333 -0.1666667 0.7857143), wk = 0.0039683 k( 189) = ( -0.3333333 -0.1666667 0.9285714), wk = 0.0039683 k( 190) = ( -0.3333333 -0.1666667 0.0714286), wk = 0.0039683 k( 191) = ( -0.3333333 -0.1666667 0.2142857), wk = 0.0039683 k( 192) = ( -0.3333333 -0.1666667 0.3571429), wk = 0.0039683 k( 193) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0039683 k( 194) = ( -0.3333333 -0.3333333 0.8095238), wk = 0.0039683 k( 195) = ( -0.3333333 -0.3333333 0.9523810), wk = 0.0039683 k( 196) = ( -0.3333333 -0.3333333 1.0952381), wk = 0.0039683 k( 197) = ( -0.3333333 -0.3333333 0.2380952), wk = 0.0039683 k( 198) = ( -0.3333333 -0.3333333 0.3809524), wk = 0.0039683 k( 199) = ( -0.3333333 -0.3333333 0.5238095), wk = 0.0039683 k( 200) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0039683 k( 201) = ( -0.3333333 0.5000000 -0.0238095), wk = 0.0039683 k( 202) = ( -0.3333333 0.5000000 0.1190476), wk = 0.0039683 k( 203) = ( -0.3333333 0.5000000 0.2619048), wk = 0.0039683 k( 204) = ( -0.3333333 0.5000000 -0.5952381), wk = 0.0039683 k( 205) = ( -0.3333333 0.5000000 -0.4523810), wk = 0.0039683 k( 206) = ( -0.3333333 0.5000000 -0.3095238), wk = 0.0039683 k( 207) = ( -0.3333333 0.3333333 0.1428571), wk = 0.0079365 k( 208) = ( -0.3333333 0.3333333 0.2857143), wk = 0.0079365 k( 209) = ( -0.3333333 0.3333333 0.4285714), wk = 0.0079365 k( 210) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0039683 k( 211) = ( -0.3333333 0.1666667 0.3095238), wk = 0.0039683 k( 212) = ( -0.3333333 0.1666667 0.4523810), wk = 0.0039683 k( 213) = ( -0.3333333 0.1666667 0.5952381), wk = 0.0039683 k( 214) = ( -0.3333333 0.1666667 -0.2619048), wk = 0.0039683 k( 215) = ( -0.3333333 0.1666667 -0.1190476), wk = 0.0039683 k( 216) = ( -0.3333333 0.1666667 0.0238095), wk = 0.0039683 k( 217) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0019841 k( 218) = ( 0.5000000 0.0000000 -0.3571429), wk = 0.0039683 k( 219) = ( 0.5000000 0.0000000 -0.2142857), wk = 0.0039683 k( 220) = ( 0.5000000 0.0000000 -0.0714286), wk = 0.0039683 k( 221) = ( 0.5000000 -0.1666667 -0.3333333), wk = 0.0039683 k( 222) = ( 0.5000000 -0.1666667 -0.1904762), wk = 0.0039683 k( 223) = ( 0.5000000 -0.1666667 -0.0476190), wk = 0.0039683 k( 224) = ( 0.5000000 -0.1666667 0.0952381), wk = 0.0039683 k( 225) = ( 0.5000000 -0.1666667 -0.7619048), wk = 0.0039683 k( 226) = ( 0.5000000 -0.1666667 -0.6190476), wk = 0.0039683 k( 227) = ( 0.5000000 -0.1666667 -0.4761905), wk = 0.0039683 k( 228) = ( 0.5000000 -0.3333333 -0.1666667), wk = 0.0039683 k( 229) = ( 0.5000000 -0.3333333 -0.0238095), wk = 0.0039683 k( 230) = ( 0.5000000 -0.3333333 0.1190476), wk = 0.0039683 k( 231) = ( 0.5000000 -0.3333333 0.2619048), wk = 0.0039683 k( 232) = ( 0.5000000 -0.3333333 -0.5952381), wk = 0.0039683 k( 233) = ( 0.5000000 -0.3333333 -0.4523810), wk = 0.0039683 k( 234) = ( 0.5000000 -0.3333333 -0.3095238), wk = 0.0039683 Dense grid: 51671 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22859 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 136, 40) NL pseudopotentials 0.13 Mb ( 68, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1077) G-vector shells 0.00 Mb ( 501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 136, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99757, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 50.0 secs per-process dynamical memory: 58.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 117.5 secs total energy = -148.74533732 Ry Harris-Foulkes estimate = -149.55065962 Ry estimated scf accuracy < 2.00041692 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 142.4 secs total energy = -148.51118484 Ry Harris-Foulkes estimate = -148.84224257 Ry estimated scf accuracy < 0.53806172 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 3.2 total cpu time spent up to now is 188.5 secs total energy = -148.87010782 Ry Harris-Foulkes estimate = -149.01315214 Ry estimated scf accuracy < 0.39366944 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 1.0 total cpu time spent up to now is 212.9 secs total energy = -148.77852185 Ry Harris-Foulkes estimate = -148.88414543 Ry estimated scf accuracy < 0.14084358 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 3.8 total cpu time spent up to now is 266.6 secs total energy = -148.90399444 Ry Harris-Foulkes estimate = -149.05600361 Ry estimated scf accuracy < 0.49927560 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 1.0 negative rho (up, down): 2.289E-04 0.000E+00 total cpu time spent up to now is 291.0 secs total energy = -149.33667655 Ry Harris-Foulkes estimate = -148.91397590 Ry estimated scf accuracy < 0.22795265 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 3.7 total cpu time spent up to now is 343.4 secs total energy = -148.67488220 Ry Harris-Foulkes estimate = -149.43996997 Ry estimated scf accuracy < 1.55928821 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 3.9 total cpu time spent up to now is 397.5 secs total energy = -148.88945872 Ry Harris-Foulkes estimate = -148.89765687 Ry estimated scf accuracy < 0.03316223 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.1 total cpu time spent up to now is 425.3 secs total energy = -148.87953740 Ry Harris-Foulkes estimate = -148.88987871 Ry estimated scf accuracy < 0.01831836 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-05, avg # of iterations = 4.1 total cpu time spent up to now is 473.4 secs total energy = -148.88714622 Ry Harris-Foulkes estimate = -148.88709675 Ry estimated scf accuracy < 0.00152995 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.78E-06, avg # of iterations = 5.8 total cpu time spent up to now is 513.9 secs total energy = -148.88716725 Ry Harris-Foulkes estimate = -148.88720154 Ry estimated scf accuracy < 0.00168305 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.1 total cpu time spent up to now is 538.7 secs total energy = -148.88734878 Ry Harris-Foulkes estimate = -148.88716945 Ry estimated scf accuracy < 0.00162521 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.3 total cpu time spent up to now is 564.1 secs total energy = -148.88621977 Ry Harris-Foulkes estimate = -148.88735403 Ry estimated scf accuracy < 0.00198540 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 3.7 total cpu time spent up to now is 599.3 secs total energy = -148.88659587 Ry Harris-Foulkes estimate = -148.88651495 Ry estimated scf accuracy < 0.00004698 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 4.1 total cpu time spent up to now is 651.9 secs total energy = -148.88664803 Ry Harris-Foulkes estimate = -148.88667019 Ry estimated scf accuracy < 0.00018097 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 676.4 secs total energy = -148.88660992 Ry Harris-Foulkes estimate = -148.88664859 Ry estimated scf accuracy < 0.00013938 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.3 total cpu time spent up to now is 705.0 secs total energy = -148.88659281 Ry Harris-Foulkes estimate = -148.88661465 Ry estimated scf accuracy < 0.00005688 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 747.7 secs total energy = -148.88660983 Ry Harris-Foulkes estimate = -148.88660973 Ry estimated scf accuracy < 0.00000100 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 3.2 total cpu time spent up to now is 791.1 secs total energy = -148.88661089 Ry Harris-Foulkes estimate = -148.88661031 Ry estimated scf accuracy < 0.00000209 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 2.2 total cpu time spent up to now is 818.7 secs total energy = -148.88660836 Ry Harris-Foulkes estimate = -148.88661096 Ry estimated scf accuracy < 0.00000340 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 4.0 total cpu time spent up to now is 872.1 secs total energy = -148.88660876 Ry Harris-Foulkes estimate = -148.88661147 Ry estimated scf accuracy < 0.00000540 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 917.7 secs total energy = -148.88660970 Ry Harris-Foulkes estimate = -148.88660969 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 942.2 secs total energy = -148.88660970 Ry Harris-Foulkes estimate = -148.88660970 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 966.6 secs total energy = -148.88660969 Ry Harris-Foulkes estimate = -148.88660971 Ry estimated scf accuracy < 0.00000007 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 991.0 secs total energy = -148.88660967 Ry Harris-Foulkes estimate = -148.88660969 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 4.3 total cpu time spent up to now is 1030.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -19.7075 -19.7075 -16.2740 -16.2740 -16.2634 -16.2634 -16.0886 -16.0886 -8.2122 -8.2122 -4.5493 -4.5493 -4.5347 -4.5347 -4.4114 -4.4114 -1.5234 -1.5234 -1.2511 -1.2511 -0.4158 -0.4158 -0.3908 -0.3908 -0.3354 -0.3354 2.2688 2.2688 2.2821 2.2821 2.3346 2.3346 8.1349 8.1349 12.3870 12.3870 12.4731 12.4731 12.4873 12.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 ( 2836 PWs) bands (ev): -19.6509 -19.6509 -16.3997 -16.3995 -16.2710 -16.2707 -16.1029 -16.1026 -7.9549 -7.9549 -4.6461 -4.6433 -4.4131 -4.4116 -4.2974 -4.2951 -1.5374 -1.5366 -1.1597 -1.1593 -0.6164 -0.6146 -0.4858 -0.4804 -0.4193 -0.4135 2.0309 2.0412 2.1201 2.1211 2.1964 2.2050 8.5126 8.5127 12.2790 12.2870 12.7219 12.7375 12.7759 12.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3965 ( 2860 PWs) bands (ev): -19.5098 -19.5098 -16.6971 -16.6971 -16.2750 -16.2746 -16.1361 -16.1356 -7.2810 -7.2809 -4.9655 -4.9640 -4.0843 -4.0804 -4.0129 -4.0090 -1.6134 -1.6113 -1.0846 -1.0840 -0.8479 -0.8463 -0.7053 -0.7000 -0.6625 -0.6555 1.5046 1.5100 1.8073 1.8081 1.8608 1.8650 9.5081 9.5082 11.9893 11.9920 13.4949 13.5076 13.5939 13.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5948 ( 2870 PWs) bands (ev): -19.3776 -19.3776 -16.9461 -16.9461 -16.2755 -16.2753 -16.1647 -16.1645 -6.4232 -6.4231 -5.5405 -5.5399 -3.7622 -3.7567 -3.7321 -3.7265 -1.6467 -1.6435 -1.4844 -1.4826 -0.9915 -0.9816 -0.9604 -0.9501 -0.3732 -0.3731 0.9290 0.9302 1.5938 1.5946 1.6212 1.6222 10.7176 10.7177 11.6636 11.6643 14.2819 14.2886 14.4145 14.4217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1156 ( 2835 PWs) bands (ev): -19.6500 -19.6500 -16.3767 -16.3765 -16.2746 -16.2744 -16.1262 -16.1259 -7.9533 -7.9533 -4.5485 -4.5453 -4.4604 -4.4541 -4.3467 -4.3415 -1.4730 -1.4724 -1.2201 -1.2197 -0.7121 -0.7112 -0.4178 -0.4113 -0.3748 -0.3682 1.9655 1.9779 2.0359 2.0483 2.3072 2.3099 8.5276 8.5277 12.2251 12.2275 12.7428 12.7601 12.8559 12.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3139 ( 2850 PWs) bands (ev): -19.5485 -19.5483 -16.6092 -16.6061 -16.2808 -16.2778 -16.1358 -16.1338 -7.4856 -7.4854 -4.7597 -4.7585 -4.2368 -4.2301 -4.1309 -4.1251 -1.5264 -1.5246 -1.1462 -1.1441 -1.0017 -1.0011 -0.5537 -0.5498 -0.4292 -0.4242 1.5244 1.5291 1.7459 1.7500 2.1440 2.1468 9.2592 9.2596 11.9567 11.9588 13.2779 13.2933 13.4160 13.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5122 ( 2860 PWs) bands (ev): -19.4149 -19.4145 -16.8717 -16.8676 -16.2826 -16.2785 -16.1641 -16.1610 -6.7442 -6.7439 -5.2330 -5.2309 -3.9108 -3.9048 -3.8433 -3.8380 -1.6801 -1.6776 -1.4560 -1.4522 -0.9521 -0.9507 -0.6278 -0.6241 -0.4606 -0.4594 1.0650 1.0679 1.4352 1.4366 1.8107 1.8133 10.3930 10.3935 11.7496 11.7511 13.7511 13.7583 14.1690 14.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7104 ( 2855 PWs) bands (ev): -19.3577 -19.3572 -16.9748 -16.9706 -16.2812 -16.2767 -16.1781 -16.1748 -6.1747 -6.1722 -5.7095 -5.7042 -3.7528 -3.7507 -3.7282 -3.7256 -1.7596 -1.7590 -1.4979 -1.4944 -1.0919 -1.0901 -0.7528 -0.7480 -0.2345 -0.2334 0.8453 0.8472 1.3202 1.3218 1.6646 1.6658 11.1284 11.1287 11.5435 11.5453 13.8481 13.8518 14.3194 14.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.4791 ( 2859 PWs) bands (ev): -19.4350 -19.4346 -16.8343 -16.8305 -16.2814 -16.2776 -16.1602 -16.1579 -6.8753 -6.8749 -5.1435 -5.1404 -3.9451 -3.9428 -3.8985 -3.8967 -1.6036 -1.6012 -1.4424 -1.4405 -0.9385 -0.9368 -0.5990 -0.5949 -0.5344 -0.5321 1.1619 1.1655 1.4688 1.4727 1.8578 1.8594 10.2063 10.2067 11.7616 11.7626 13.7137 13.7202 14.0694 14.0791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.2809 ( 2847 PWs) bands (ev): -19.5700 -19.5699 -16.5633 -16.5606 -16.2791 -16.2765 -16.1325 -16.1313 -7.5877 -7.5875 -4.7108 -4.7073 -4.2829 -4.2787 -4.1773 -4.1739 -1.4888 -1.4872 -1.0935 -1.0917 -1.0464 -1.0437 -0.5263 -0.5253 -0.4087 -0.4068 1.6178 1.6244 1.7931 1.7999 2.1909 2.1929 9.1023 9.1025 11.9764 11.9793 13.2371 13.2401 13.2721 13.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668-0.0826 ( 2834 PWs) bands (ev): -19.6587 -19.6587 -16.3549 -16.3537 -16.2744 -16.2732 -16.1274 -16.1269 -7.9920 -7.9920 -4.5441 -4.5413 -4.4656 -4.4599 -4.3672 -4.3620 -1.4754 -1.4749 -1.2319 -1.2316 -0.6575 -0.6569 -0.4230 -0.4178 -0.3670 -0.3617 2.0082 2.0187 2.0791 2.0894 2.3035 2.3066 8.4672 8.4673 12.2632 12.2659 12.6946 12.7115 12.8005 12.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.2313 ( 2842 PWs) bands (ev): -19.5229 -19.5229 -16.6407 -16.6406 -16.2868 -16.2866 -16.1544 -16.1542 -7.3903 -7.3902 -4.6000 -4.5980 -4.2781 -4.2722 -4.1726 -4.1675 -1.4120 -1.4091 -1.2936 -1.2907 -1.1080 -1.1071 -0.4693 -0.4532 -0.4322 -0.4159 1.3632 1.3713 1.4705 1.4788 2.3123 2.3132 9.5484 9.5485 11.6908 11.6916 13.1378 13.1381 13.6741 13.6808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.4295 ( 2856 PWs) bands (ev): -19.4425 -19.4421 -16.8063 -16.8018 -16.2920 -16.2874 -16.1647 -16.1617 -6.9806 -6.9803 -4.8677 -4.8646 -4.0855 -4.0800 -3.9885 -3.9837 -1.7359 -1.7346 -1.3185 -1.3151 -0.9898 -0.9884 -0.4900 -0.4871 -0.3901 -0.3857 1.0610 1.0637 1.1884 1.1905 2.1557 2.1571 10.4117 10.4123 11.4133 11.4145 12.8567 12.8584 14.2393 14.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.6278 ( 2852 PWs) bands (ev): -19.3836 -19.3829 -16.9129 -16.9064 -16.2919 -16.2845 -16.1846 -16.1799 -6.5411 -6.5403 -5.2813 -5.2764 -3.9111 -3.9089 -3.8363 -3.8317 -1.8537 -1.8530 -1.3194 -1.3136 -1.1768 -1.1732 -0.3918 -0.3837 -0.2356 -0.2340 0.8538 0.8596 1.0470 1.0516 1.8780 1.8799 11.0566 11.0571 11.4726 11.4748 13.1158 13.1170 14.0579 14.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.8261 ( 2857 PWs) bands (ev): -19.3968 -19.3962 -16.8898 -16.8838 -16.2915 -16.2848 -16.1799 -16.1760 -6.6600 -6.6594 -5.1694 -5.1647 -3.9283 -3.9262 -3.8894 -3.8854 -1.8316 -1.8313 -1.2959 -1.2914 -1.1445 -1.1424 -0.3961 -0.3888 -0.3140 -0.3099 0.8989 0.9045 1.0839 1.0883 1.9512 1.9524 10.9609 10.9613 11.3757 11.3775 13.0157 13.0174 14.1962 14.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.3635 ( 2850 PWs) bands (ev): -19.4702 -19.4700 -16.7525 -16.7493 -16.2902 -16.2870 -16.1587 -16.1571 -7.1356 -7.1353 -4.7447 -4.7406 -4.1536 -4.1481 -4.0645 -4.0610 -1.6318 -1.6312 -1.2914 -1.2901 -1.0101 -1.0085 -0.5439 -0.5431 -0.3886 -0.3863 1.1693 1.1781 1.2658 1.2747 2.2393 2.2399 10.1021 10.1024 11.4624 11.4630 12.9030 12.9038 14.0773 14.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336-0.1652 ( 2843 PWs) bands (ev): -19.5436 -19.5435 -16.5938 -16.5919 -16.2865 -16.2842 -16.1578 -16.1567 -7.4797 -7.4796 -4.6034 -4.6019 -4.2837 -4.2768 -4.2134 -4.2067 -1.3675 -1.3642 -1.2483 -1.2444 -1.1410 -1.1400 -0.4790 -0.4710 -0.3910 -0.3831 1.4342 1.4396 1.5943 1.5997 2.2931 2.2945 9.3503 9.3506 11.8167 11.8175 13.2934 13.2996 13.5005 13.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3336 0.0330 ( 2839 PWs) bands (ev): -19.5658 -19.5656 -16.5394 -16.5345 -16.2856 -16.2798 -16.1667 -16.1642 -7.5708 -7.5706 -4.6473 -4.6432 -4.2782 -4.2742 -4.2335 -4.2303 -1.3903 -1.3894 -1.1851 -1.1833 -1.0858 -1.0812 -0.5422 -0.5393 -0.3226 -0.3217 1.5052 1.5084 1.8029 1.8051 2.1967 2.1989 9.1492 9.1495 11.9818 11.9842 13.2360 13.2417 13.3959 13.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004-0.3469 ( 2856 PWs) bands (ev): -19.4516 -19.4516 -16.7821 -16.7821 -16.2927 -16.2927 -16.1624 -16.1624 -7.0729 -7.0729 -4.6344 -4.6344 -4.1759 -4.1759 -4.0795 -4.0795 -1.7633 -1.7633 -1.1629 -1.1629 -1.0020 -1.0020 -0.5196 -0.5196 -0.4732 -0.4732 1.0358 1.0358 1.1780 1.1780 2.3157 2.3157 10.6912 10.6912 10.9423 10.9423 12.5213 12.5213 14.4452 14.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004-0.1487 ( 2849 PWs) bands (ev): -19.4524 -19.4520 -16.7759 -16.7710 -16.2941 -16.2885 -16.1747 -16.1717 -7.0345 -7.0342 -4.8132 -4.8087 -4.1141 -4.1114 -4.0263 -4.0224 -1.6824 -1.6818 -1.2475 -1.2444 -1.0986 -1.0953 -0.4963 -0.4895 -0.3275 -0.3239 1.0019 1.0060 1.2739 1.2773 2.1679 2.1691 10.2959 10.2966 11.4582 11.4591 12.9428 12.9450 14.1685 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.0496 ( 2851 PWs) bands (ev): -19.4528 -19.4523 -16.7717 -16.7654 -16.2940 -16.2865 -16.1815 -16.1775 -7.0120 -7.0115 -4.8961 -4.8917 -4.0800 -4.0793 -4.0080 -4.0039 -1.6522 -1.6511 -1.3181 -1.3150 -1.0850 -1.0804 -0.4747 -0.4665 -0.2778 -0.2752 0.9449 0.9484 1.3950 1.3970 2.0549 2.0568 10.1812 10.1822 11.6510 11.6520 13.4450 13.4483 13.8246 13.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5004 0.2478 ( 2855 PWs) bands (ev): -19.4519 -19.4517 -16.7808 -16.7781 -16.2938 -16.2908 -16.1664 -16.1650 -7.0614 -7.0611 -4.6991 -4.6963 -4.1354 -4.1326 -4.0760 -4.0747 -1.7427 -1.7422 -1.1888 -1.1868 -1.0374 -1.0362 -0.4962 -0.4806 -0.4481 -0.4334 1.0195 1.0208 1.2087 1.2093 2.2736 2.2742 10.4899 10.4903 11.1847 11.1853 12.6314 12.6324 14.3477 14.3489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064 0.1156 ( 2835 PWs) bands (ev): -19.6500 -19.6500 -16.3767 -16.3765 -16.2746 -16.2744 -16.1262 -16.1259 -7.9533 -7.9533 -4.5485 -4.5453 -4.4604 -4.4541 -4.3467 -4.3415 -1.4730 -1.4724 -1.2201 -1.2197 -0.7121 -0.7112 -0.4178 -0.4113 -0.3748 -0.3682 1.9655 1.9779 2.0359 2.0483 2.3072 2.3099 8.5276 8.5277 12.2251 12.2275 12.7428 12.7601 12.8559 12.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064 0.3139 ( 2850 PWs) bands (ev): -19.5485 -19.5483 -16.6093 -16.6064 -16.2797 -16.2769 -16.1362 -16.1348 -7.4851 -7.4849 -4.7651 -4.7617 -4.2300 -4.2262 -4.1328 -4.1300 -1.4995 -1.4976 -1.1533 -1.1526 -1.0162 -1.0150 -0.5603 -0.5591 -0.4284 -0.4262 1.5394 1.5454 1.7361 1.7422 2.1429 2.1450 9.2640 9.2642 11.9309 11.9336 13.3362 13.3446 13.3941 13.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064 0.5122 ( 2860 PWs) bands (ev): -19.4149 -19.4145 -16.8717 -16.8678 -16.2814 -16.2774 -16.1649 -16.1623 -6.7421 -6.7416 -5.2397 -5.2365 -3.8936 -3.8908 -3.8571 -3.8545 -1.6388 -1.6367 -1.4658 -1.4634 -0.9715 -0.9698 -0.6317 -0.6276 -0.4793 -0.4780 1.0918 1.0949 1.4273 1.4307 1.8058 1.8072 10.4018 10.4022 11.7331 11.7338 13.7549 13.7605 14.1629 14.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064 0.7104 ( 2855 PWs) bands (ev): -19.3577 -19.3572 -16.9748 -16.9705 -16.2814 -16.2768 -16.1780 -16.1747 -6.1758 -6.1734 -5.7077 -5.7026 -3.7564 -3.7538 -3.7249 -3.7222 -1.7632 -1.7625 -1.4985 -1.4949 -1.0898 -1.0880 -0.7517 -0.7470 -0.2312 -0.2302 0.8409 0.8429 1.3210 1.3224 1.6653 1.6667 11.1270 11.1273 11.5449 11.5469 13.8465 13.8505 14.3218 14.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064-0.4791 ( 2859 PWs) bands (ev): -19.4350 -19.4346 -16.8342 -16.8303 -16.2827 -16.2787 -16.1594 -16.1565 -6.8771 -6.8768 -5.1368 -5.1348 -3.9612 -3.9549 -3.8870 -3.8814 -1.6505 -1.6478 -1.4283 -1.4245 -0.9165 -0.9150 -0.5976 -0.5941 -0.5155 -0.5137 1.1356 1.1387 1.4777 1.4794 1.8625 1.8652 10.1973 10.1978 11.7813 11.7830 13.7080 13.7158 14.0675 14.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064-0.2809 ( 2847 PWs) bands (ev): -19.5700 -19.5699 -16.5632 -16.5603 -16.2800 -16.2773 -16.1321 -16.1304 -7.5881 -7.5879 -4.7060 -4.7049 -4.2881 -4.2814 -4.1764 -4.1706 -1.5094 -1.5080 -1.0753 -1.0739 -1.0474 -1.0464 -0.5204 -0.5156 -0.4111 -0.4056 1.6054 1.6107 1.8023 1.8071 2.1914 2.1941 9.0987 9.0990 12.0006 12.0027 13.1646 13.1813 13.3020 13.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0064-0.0826 ( 2834 PWs) bands (ev): -19.6587 -19.6587 -16.3549 -16.3539 -16.2741 -16.2732 -16.1273 -16.1271 -7.9920 -7.9920 -4.5452 -4.5409 -4.4656 -4.4596 -4.3669 -4.3620 -1.4744 -1.4739 -1.2328 -1.2324 -0.6572 -0.6561 -0.4237 -0.4208 -0.3649 -0.3618 2.0096 2.0212 2.0765 2.0880 2.3037 2.3067 8.4674 8.4674 12.2581 12.2617 12.7081 12.7252 12.7917 12.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.2313 ( 2835 PWs) bands (ev): -19.5668 -19.5666 -16.5369 -16.5318 -16.2856 -16.2796 -16.1672 -16.1646 -7.5747 -7.5744 -4.6499 -4.6461 -4.2744 -4.2717 -4.2359 -4.2339 -1.3968 -1.3958 -1.1836 -1.1815 -1.0764 -1.0714 -0.5441 -0.5407 -0.3214 -0.3200 1.5055 1.5084 1.8197 1.8211 2.1872 2.1896 9.1402 9.1406 11.9942 11.9966 13.2155 13.2228 13.3969 13.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.4295 ( 2842 PWs) bands (ev): -19.4518 -19.4513 -16.8020 -16.7963 -16.2850 -16.2784 -16.1559 -16.1542 -6.9854 -6.9852 -5.0226 -5.0190 -4.0071 -4.0014 -3.9733 -3.9677 -1.6124 -1.6079 -1.4501 -1.4417 -0.9423 -0.9407 -0.5542 -0.5460 -0.3944 -0.3911 1.0608 1.0651 1.5253 1.5291 1.9403 1.9426 10.1121 10.1129 11.7381 11.7395 13.7843 13.7901 13.8826 13.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.6278 ( 2848 PWs) bands (ev): -19.3636 -19.3629 -16.9724 -16.9664 -16.2813 -16.2738 -16.1691 -16.1675 -6.2480 -6.2458 -5.6357 -5.6298 -3.8009 -3.7956 -3.7502 -3.7477 -1.8034 -1.7967 -1.5827 -1.5682 -0.9007 -0.8937 -0.7462 -0.7415 -0.2057 -0.2035 0.8561 0.8610 1.4075 1.4141 1.5430 1.5468 11.0856 11.0859 11.6206 11.6228 13.9315 13.9347 14.2056 14.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.8261 ( 2846 PWs) bands (ev): -19.3838 -19.3831 -16.9351 -16.9291 -16.2824 -16.2752 -16.1652 -16.1636 -6.4915 -6.4909 -5.4168 -5.4125 -3.8470 -3.8408 -3.8044 -3.7999 -1.7689 -1.7633 -1.5469 -1.5345 -0.9273 -0.9233 -0.6517 -0.6448 -0.2848 -0.2808 0.8937 0.8992 1.4119 1.4179 1.6654 1.6685 10.8218 10.8225 11.6596 11.6611 13.8881 13.8917 14.1373 14.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.3635 ( 2843 PWs) bands (ev): -19.4921 -19.4917 -16.7167 -16.7112 -16.2857 -16.2793 -16.1543 -16.1523 -7.2094 -7.2091 -4.8669 -4.8634 -4.1029 -4.0991 -4.0664 -4.0624 -1.5115 -1.5077 -1.3795 -1.3732 -0.9859 -0.9832 -0.5774 -0.5715 -0.3526 -0.3517 1.1898 1.1935 1.6168 1.6196 2.0565 2.0588 9.7509 9.7515 11.8008 11.8025 13.5894 13.5978 13.7648 13.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.1652 ( 2838 PWs) bands (ev): -19.5954 -19.5953 -16.4521 -16.4472 -16.2852 -16.2793 -16.1858 -16.1828 -7.7049 -7.7047 -4.5890 -4.5852 -4.3325 -4.3293 -4.3006 -4.2989 -1.3678 -1.3672 -1.2466 -1.2463 -0.9266 -0.9246 -0.5170 -0.5147 -0.3471 -0.3460 1.6706 1.6733 1.9086 1.9095 2.1907 2.1931 8.9197 8.9200 12.1109 12.1133 13.0811 13.0876 13.2063 13.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732 0.0330 ( 2824 PWs) bands (ev): -19.6259 -19.6259 -16.3111 -16.3066 -16.2840 -16.2785 -16.2549 -16.2517 -7.8396 -7.8396 -4.5481 -4.5469 -4.3775 -4.3766 -4.3651 -4.3648 -1.3410 -1.3408 -1.3285 -1.3282 -0.6567 -0.6563 -0.4886 -0.4881 -0.4620 -0.4618 1.9616 1.9644 2.0103 2.0109 2.0761 2.0785 8.6912 8.6912 12.2898 12.2906 12.9442 12.9466 12.9609 12.9632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3400 0.3469 ( 2848 PWs) bands (ev): -19.4526 -19.4521 -16.7742 -16.7687 -16.2940 -16.2877 -16.1774 -16.1741 -7.0254 -7.0249 -4.8501 -4.8460 -4.0807 -4.0799 -4.0335 -4.0297 -1.6784 -1.6774 -1.2847 -1.2820 -1.0761 -1.0725 -0.4771 -0.4688 -0.3171 -0.3125 0.9633 0.9662 1.3354 1.3369 2.1236 2.1250 10.2390 10.2398 11.5532 11.5541 13.1121 13.1140 14.0207 14.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3400 0.5452 ( 2849 PWs) bands (ev): -19.3887 -19.3880 -16.9198 -16.9131 -16.2875 -16.2795 -16.1678 -16.1654 -6.5739 -6.5733 -5.2779 -5.2730 -3.9035 -3.8973 -3.8534 -3.8478 -1.8549 -1.8523 -1.4344 -1.4248 -1.0187 -1.0163 -0.4750 -0.4656 -0.2262 -0.2169 0.8295 0.8381 1.1773 1.1838 1.8646 1.8663 11.0119 11.0123 11.4503 11.4525 13.1465 13.1480 14.3186 14.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3400 0.7435 ( 2846 PWs) bands (ev): -19.3723 -19.3714 -16.9536 -16.9466 -16.2848 -16.2764 -16.1695 -16.1672 -6.3869 -6.3857 -5.4707 -5.4650 -3.8582 -3.8518 -3.7952 -3.7907 -1.8632 -1.8588 -1.5146 -1.5024 -0.9670 -0.9633 -0.5567 -0.5502 -0.1764 -0.1708 0.8346 0.8430 1.2196 1.2267 1.7038 1.7060 11.1109 11.1113 11.5701 11.5727 13.4083 13.4099 14.1698 14.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3400 0.9417 ( 2853 PWs) bands (ev): -19.4177 -19.4170 -16.8572 -16.8509 -16.2912 -16.2839 -16.1687 -16.1658 -6.8090 -6.8086 -5.0418 -5.0371 -3.9983 -3.9948 -3.9318 -3.9269 -1.7932 -1.7920 -1.3370 -1.3304 -1.0681 -1.0657 -0.4327 -0.4214 -0.2885 -0.2787 0.8683 0.8750 1.2107 1.2157 2.0285 2.0300 10.6867 10.6877 11.4262 11.4271 13.0305 13.0321 14.2501 14.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3400-0.2478 ( 2853 PWs) bands (ev): -19.4863 -19.4860 -16.6823 -16.6776 -16.2954 -16.2905 -16.1976 -16.1937 -7.1984 -7.1981 -4.7381 -4.7339 -4.1747 -4.1722 -4.0890 -4.0854 -1.4840 -1.4832 -1.2697 -1.2692 -1.1294 -1.1258 -0.5445 -0.5403 -0.3349 -0.3335 1.1663 1.1693 1.4342 1.4369 2.1399 2.1412 9.8532 9.8538 11.7130 11.7142 13.2653 13.2699 13.8794 13.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3400-0.0496 ( 2840 PWs) bands (ev): -19.5268 -19.5266 -16.5380 -16.5336 -16.2967 -16.2917 -16.2559 -16.2510 -7.3777 -7.3775 -4.7238 -4.7216 -4.1878 -4.1843 -4.1660 -4.1624 -1.3827 -1.3822 -1.1566 -1.1542 -1.0858 -1.0820 -0.5828 -0.5790 -0.4620 -0.4594 1.4629 1.4660 1.6860 1.6896 1.9623 1.9646 9.4207 9.4210 12.0524 12.0531 13.5078 13.5196 13.6017 13.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3400 0.1487 ( 2846 PWs) bands (ev): -19.5125 -19.5123 -16.5960 -16.5919 -16.2948 -16.2929 -16.2276 -16.2240 -7.3174 -7.3171 -4.7150 -4.7120 -4.1813 -4.1800 -4.1496 -4.1471 -1.3534 -1.3521 -1.2593 -1.2580 -1.1244 -1.1224 -0.5638 -0.5591 -0.4042 -0.4002 1.3492 1.3530 1.5592 1.5633 2.0730 2.0746 9.5678 9.5682 11.9131 11.9138 13.5442 13.5530 13.6665 13.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940-0.2313 ( 2857 PWs) bands (ev): -19.4294 -19.4289 -16.8309 -16.8260 -16.2913 -16.2862 -16.1689 -16.1661 -6.8978 -6.8974 -4.9475 -4.9430 -4.0247 -4.0203 -3.9731 -3.9700 -1.7595 -1.7590 -1.2934 -1.2905 -1.0476 -1.0459 -0.4795 -0.4757 -0.3717 -0.3670 1.0255 1.0328 1.1470 1.1540 2.1045 2.1054 10.5848 10.5854 11.3585 11.3590 12.8892 12.8905 14.2635 14.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940-0.0330 ( 2846 PWs) bands (ev): -19.4324 -19.4318 -16.8408 -16.8351 -16.2845 -16.2778 -16.1581 -16.1565 -6.8670 -6.8668 -5.1077 -5.1039 -3.9633 -3.9562 -3.9287 -3.9222 -1.6604 -1.6561 -1.4717 -1.4628 -0.9440 -0.9428 -0.5451 -0.5351 -0.4004 -0.3938 1.0115 1.0166 1.4676 1.4725 1.8874 1.8897 10.3050 10.3057 11.7033 11.7044 13.7261 13.7293 14.0332 14.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940 0.1652 ( 2856 PWs) bands (ev): -19.4308 -19.4303 -16.8361 -16.8308 -16.2892 -16.2832 -16.1625 -16.1597 -6.8880 -6.8877 -5.0107 -5.0074 -4.0058 -4.0018 -3.9461 -3.9421 -1.7391 -1.7375 -1.3821 -1.3772 -0.9825 -0.9810 -0.4875 -0.4794 -0.3847 -0.3775 1.0149 1.0184 1.2508 1.2532 2.0463 2.0480 10.4378 10.4385 11.5428 11.5443 13.1000 13.1024 14.2136 14.2196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940 0.3635 ( 2857 PWs) bands (ev): -19.4263 -19.4259 -16.8133 -16.8088 -16.2977 -16.2947 -16.1897 -16.1857 -6.8996 -6.8991 -4.8539 -4.8496 -4.1035 -4.0986 -3.9623 -3.9577 -1.7818 -1.7810 -1.2063 -1.2037 -1.1017 -1.1008 -0.4345 -0.4277 -0.3874 -0.3816 1.0082 1.0119 1.0603 1.0632 2.1252 2.1263 10.8149 10.8155 11.1388 11.1397 12.6918 12.6933 14.4445 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940-0.8261 ( 2844 PWs) bands (ev): -19.4231 -19.4226 -16.7781 -16.7726 -16.3032 -16.2994 -16.2346 -16.2295 -6.8449 -6.8443 -4.9658 -4.9618 -4.0225 -4.0216 -3.9568 -3.9531 -1.6620 -1.6611 -1.3178 -1.3158 -1.0470 -1.0442 -0.5418 -0.5285 -0.3507 -0.3408 0.9717 0.9765 1.2238 1.2285 1.9227 1.9241 10.4692 10.4699 11.6329 11.6339 13.1691 13.1715 14.2479 14.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940-0.6278 ( 2851 PWs) bands (ev): -19.4227 -19.4222 -16.7702 -16.7642 -16.3055 -16.2989 -16.2450 -16.2384 -6.8288 -6.8282 -5.0039 -4.9997 -4.0195 -4.0139 -3.9369 -3.9316 -1.6140 -1.6122 -1.3681 -1.3642 -1.0377 -1.0356 -0.5283 -0.5191 -0.3747 -0.3681 0.9693 0.9730 1.3053 1.3077 1.8362 1.8381 10.4051 10.4059 11.7379 11.7389 13.4426 13.4471 14.1070 14.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4940-0.4295 ( 2846 PWs) bands (ev): -19.4250 -19.4245 -16.8016 -16.7970 -16.2989 -16.2979 -16.2045 -16.2005 -6.8859 -6.8854 -4.8704 -4.8661 -4.0829 -4.0802 -3.9680 -3.9640 -1.7567 -1.7561 -1.1904 -1.1887 -1.1220 -1.1177 -0.4905 -0.4762 -0.3552 -0.3431 0.9872 0.9911 1.0917 1.0955 2.0828 2.0836 10.7127 10.7132 11.2770 11.2781 12.7604 12.7621 14.4631 14.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272-0.1156 ( 2852 PWs) bands (ev): -19.5259 -19.5257 -16.6562 -16.6530 -16.2803 -16.2772 -16.1405 -16.1390 -7.3746 -7.3744 -4.8264 -4.8231 -4.1741 -4.1708 -4.0862 -4.0839 -1.5125 -1.5104 -1.2261 -1.2253 -0.9721 -0.9708 -0.5921 -0.5904 -0.4528 -0.4503 1.4614 1.4668 1.6785 1.6841 2.0895 2.0915 9.4377 9.4379 11.8896 11.8919 13.4291 13.4391 13.5334 13.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272 0.0826 ( 2856 PWs) bands (ev): -19.5312 -19.5310 -16.6478 -16.6445 -16.2801 -16.2767 -16.1373 -16.1355 -7.3983 -7.3981 -4.8323 -4.8308 -4.1724 -4.1660 -4.0928 -4.0872 -1.5533 -1.5514 -1.1730 -1.1710 -0.9508 -0.9499 -0.6020 -0.5988 -0.4664 -0.4621 1.4720 1.4761 1.7424 1.7449 2.0673 2.0704 9.3827 9.3831 11.9502 11.9526 13.3812 13.3956 13.5030 13.5165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272 0.2809 ( 2842 PWs) bands (ev): -19.4783 -19.4779 -16.7308 -16.7267 -16.2901 -16.2888 -16.1653 -16.1614 -7.1528 -7.1523 -4.7933 -4.7900 -4.2070 -4.2010 -4.0033 -3.9985 -1.5807 -1.5776 -1.3827 -1.3797 -0.9784 -0.9754 -0.5171 -0.5115 -0.3586 -0.3572 1.1756 1.1793 1.4236 1.4276 2.1091 2.1106 9.9090 9.9096 11.6643 11.6650 13.1601 13.1629 13.9466 13.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272 0.4791 ( 2847 PWs) bands (ev): -19.4023 -19.4017 -16.8475 -16.8416 -16.2979 -16.2956 -16.2088 -16.2036 -6.7031 -6.7022 -5.0863 -5.0813 -4.0087 -4.0076 -3.8808 -3.8762 -1.7792 -1.7783 -1.3343 -1.3306 -1.0708 -1.0686 -0.4894 -0.4759 -0.2558 -0.2453 0.8838 0.8888 1.1526 1.1557 1.8800 1.8808 10.8005 10.8012 11.4547 11.4554 13.0019 13.0036 14.3630 14.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272-0.7104 ( 2863 PWs) bands (ev): -19.3615 -19.3607 -16.9084 -16.9017 -16.3006 -16.2951 -16.2342 -16.2268 -6.3208 -6.3192 -5.4429 -5.4367 -3.8765 -3.8700 -3.7870 -3.7826 -1.7980 -1.7944 -1.4552 -1.4444 -1.0258 -1.0224 -0.5894 -0.5818 -0.1553 -0.1497 0.8285 0.8379 1.1017 1.1092 1.6025 1.6051 11.1712 11.1715 11.6312 11.6338 13.3993 13.4000 13.8786 13.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272-0.5122 ( 2857 PWs) bands (ev): -19.3915 -19.3908 -16.8636 -16.8575 -16.3002 -16.2970 -16.2144 -16.2083 -6.6223 -6.6215 -5.1519 -5.1470 -3.9997 -3.9933 -3.8382 -3.8334 -1.7998 -1.7976 -1.3492 -1.3429 -1.1039 -1.1015 -0.4128 -0.4034 -0.2788 -0.2682 0.8805 0.8880 1.0902 1.0962 1.8290 1.8315 10.9226 10.9234 11.4786 11.4804 12.9926 12.9951 14.3063 14.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3272-0.3139 ( 2847 PWs) bands (ev): -19.4658 -19.4654 -16.7503 -16.7459 -16.2911 -16.2906 -16.1724 -16.1684 -7.0886 -7.0880 -4.8169 -4.8128 -4.1858 -4.1817 -3.9860 -3.9819 -1.6150 -1.6131 -1.3717 -1.3705 -0.9936 -0.9896 -0.5132 -0.5048 -0.3434 -0.3395 1.1158 1.1186 1.3747 1.3773 2.0881 2.0888 10.0471 10.0478 11.6058 11.6062 13.1112 13.1126 14.0443 14.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1604 0.0000 ( 2836 PWs) bands (ev): -19.6316 -19.6316 -16.4426 -16.4425 -16.2718 -16.2715 -16.1076 -16.1073 -7.8663 -7.8663 -4.6830 -4.6804 -4.3688 -4.3670 -4.2587 -4.2564 -1.5466 -1.5455 -1.1218 -1.1214 -0.6849 -0.6832 -0.5155 -0.5093 -0.4493 -0.4428 1.9576 1.9672 2.0713 2.0721 2.1472 2.1553 8.6431 8.6431 12.2308 12.2374 12.8260 12.8423 12.8829 12.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1604 0.1983 ( 2841 PWs) bands (ev): -19.5850 -19.5848 -16.5326 -16.5298 -16.2791 -16.2787 -16.1274 -16.1246 -7.6555 -7.6553 -4.6581 -4.6561 -4.3811 -4.3753 -4.1679 -4.1633 -1.5119 -1.5104 -1.1063 -1.1040 -1.0057 -1.0009 -0.4979 -0.4937 -0.3665 -0.3643 1.6354 1.6395 1.9580 1.9638 2.1264 2.1297 8.9833 8.9836 12.0428 12.0434 13.0157 13.0266 13.2308 13.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1604 0.3965 ( 2860 PWs) bands (ev): -19.4710 -19.4706 -16.7481 -16.7436 -16.2855 -16.2852 -16.1683 -16.1641 -7.0898 -7.0891 -4.9340 -4.9301 -4.1223 -4.1209 -3.9627 -3.9595 -1.5041 -1.4982 -1.4749 -1.4719 -0.9318 -0.9270 -0.5825 -0.5714 -0.3977 -0.3926 1.1808 1.1830 1.6128 1.6138 1.8877 1.8880 9.9037 9.9044 11.7704 11.7716 13.4701 13.4720 13.9105 13.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1604 0.5948 ( 2850 PWs) bands (ev): -19.3677 -19.3670 -16.9315 -16.9264 -16.2870 -16.2856 -16.2018 -16.1961 -6.3420 -6.3405 -5.5083 -5.5030 -3.8326 -3.8266 -3.7688 -3.7630 -1.7190 -1.7135 -1.5419 -1.5296 -0.9168 -0.9128 -0.7977 -0.7890 -0.2340 -0.2320 0.8907 0.8947 1.4025 1.4082 1.5028 1.5047 10.9715 10.9720 11.6546 11.6557 13.6819 13.6851 14.1602 14.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.2313 ( 2842 PWs) bands (ev): -19.5229 -19.5229 -16.6407 -16.6406 -16.2869 -16.2866 -16.1544 -16.1542 -7.3903 -7.3902 -4.6000 -4.5980 -4.2781 -4.2722 -4.1726 -4.1675 -1.4120 -1.4091 -1.2936 -1.2907 -1.1080 -1.1071 -0.4693 -0.4532 -0.4322 -0.4159 1.3632 1.3713 1.4705 1.4788 2.3123 2.3132 9.5484 9.5485 11.6907 11.6916 13.1378 13.1381 13.6741 13.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.4295 ( 2856 PWs) bands (ev): -19.4425 -19.4421 -16.8064 -16.8020 -16.2911 -16.2866 -16.1651 -16.1627 -6.9796 -6.9792 -4.8747 -4.8703 -4.0662 -4.0614 -4.0035 -4.0004 -1.7230 -1.7225 -1.2929 -1.2905 -1.0218 -1.0201 -0.5148 -0.5121 -0.3766 -0.3729 1.0727 1.0808 1.1809 1.1888 2.1545 2.1552 10.4251 10.4256 11.3839 11.3843 12.8778 12.8789 14.2245 14.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.6278 ( 2852 PWs) bands (ev): -19.3836 -19.3829 -16.9129 -16.9065 -16.2914 -16.2841 -16.1849 -16.1804 -6.5398 -6.5390 -5.2850 -5.2800 -3.8956 -3.8948 -3.8491 -3.8446 -1.8532 -1.8528 -1.3032 -1.2975 -1.1872 -1.1838 -0.3920 -0.3840 -0.2466 -0.2441 0.8456 0.8510 1.0641 1.0681 1.8751 1.8766 11.0546 11.0551 11.4704 11.4726 13.1497 13.1514 14.0318 14.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.8261 ( 2857 PWs) bands (ev): -19.3968 -19.3962 -16.8897 -16.8837 -16.2923 -16.2856 -16.1793 -16.1751 -6.6617 -6.6612 -5.1632 -5.1588 -3.9541 -3.9509 -3.8677 -3.8631 -1.8348 -1.8339 -1.3233 -1.3186 -1.1240 -1.1216 -0.3922 -0.3845 -0.3008 -0.2973 0.9098 0.9151 1.0606 1.0649 1.9549 1.9567 10.9545 10.9550 11.3904 11.3924 12.9801 12.9819 14.2143 14.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128-0.3635 ( 2850 PWs) bands (ev): -19.4702 -19.4699 -16.7525 -16.7492 -16.2909 -16.2875 -16.1584 -16.1563 -7.1362 -7.1359 -4.7393 -4.7371 -4.1620 -4.1559 -4.0591 -4.0540 -1.6470 -1.6455 -1.3087 -1.3056 -0.9808 -0.9795 -0.5239 -0.5231 -0.4033 -0.3999 1.1500 1.1534 1.2844 1.2878 2.2394 2.2405 10.0933 10.0938 11.4864 11.4873 12.8886 12.8900 14.0813 14.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128-0.1652 ( 2843 PWs) bands (ev): -19.5436 -19.5435 -16.5938 -16.5920 -16.2860 -16.2841 -16.1579 -16.1571 -7.4796 -7.4795 -4.6042 -4.6004 -4.2895 -4.2831 -4.2078 -4.2024 -1.3375 -1.3353 -1.2629 -1.2612 -1.1534 -1.1525 -0.4899 -0.4856 -0.3790 -0.3746 1.4459 1.4532 1.5816 1.5891 2.2940 2.2951 9.3523 9.3524 11.8060 11.8073 13.3116 13.3135 13.4966 13.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0128 0.0330 ( 2839 PWs) bands (ev): -19.5658 -19.5656 -16.5394 -16.5344 -16.2858 -16.2799 -16.1666 -16.1641 -7.5709 -7.5706 -4.6474 -4.6439 -4.2709 -4.2672 -4.2400 -4.2366 -1.3977 -1.3966 -1.1827 -1.1803 -1.0825 -1.0774 -0.5388 -0.5351 -0.3255 -0.3233 1.5012 1.5041 1.8078 1.8093 2.1954 2.1978 9.1483 9.1487 11.9882 11.9904 13.2186 13.2281 13.4043 13.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796 0.3469 ( 2848 PWs) bands (ev): -19.4526 -19.4521 -16.7742 -16.7687 -16.2941 -16.2877 -16.1775 -16.1740 -7.0254 -7.0250 -4.8474 -4.8427 -4.1049 -4.1026 -4.0145 -4.0103 -1.6655 -1.6648 -1.2750 -1.2718 -1.1009 -1.0970 -0.4908 -0.4839 -0.3022 -0.2997 0.9850 0.9891 1.3132 1.3164 2.1266 2.1280 10.2477 10.2486 11.5353 11.5362 13.0835 13.0863 14.0904 14.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796 0.5452 ( 2849 PWs) bands (ev): -19.3887 -19.3880 -16.9198 -16.9131 -16.2875 -16.2795 -16.1679 -16.1654 -6.5739 -6.5733 -5.2778 -5.2728 -3.9054 -3.8993 -3.8518 -3.8463 -1.8533 -1.8507 -1.4345 -1.4248 -1.0205 -1.0179 -0.4764 -0.4669 -0.2250 -0.2157 0.8328 0.8418 1.1735 1.1805 1.8652 1.8670 11.0159 11.0165 11.4455 11.4476 13.1411 13.1424 14.3379 14.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796 0.7435 ( 2846 PWs) bands (ev): -19.3723 -19.3714 -16.9536 -16.9466 -16.2848 -16.2764 -16.1695 -16.1672 -6.3870 -6.3858 -5.4706 -5.4649 -3.8589 -3.8526 -3.7947 -3.7902 -1.8622 -1.8579 -1.5149 -1.5026 -0.9679 -0.9642 -0.5571 -0.5505 -0.1760 -0.1704 0.8363 0.8451 1.2172 1.2246 1.7044 1.7067 11.1129 11.1133 11.5679 11.5704 13.4016 13.4026 14.1861 14.1882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796 0.9417 ( 2853 PWs) bands (ev): -19.4177 -19.4170 -16.8572 -16.8509 -16.2912 -16.2839 -16.1687 -16.1659 -6.8089 -6.8085 -5.0430 -5.0385 -3.9835 -3.9795 -3.9446 -3.9394 -1.8015 -1.8001 -1.3396 -1.3334 -1.0555 -1.0543 -0.4170 -0.4073 -0.3016 -0.2933 0.8522 0.8572 1.2277 1.2309 2.0262 2.0277 10.6745 10.6754 11.4438 11.4451 13.0500 13.0521 14.2052 14.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796-0.2478 ( 2853 PWs) bands (ev): -19.4863 -19.4860 -16.6823 -16.6775 -16.2954 -16.2904 -16.1976 -16.1938 -7.1984 -7.1980 -4.7407 -4.7371 -4.1544 -4.1521 -4.1057 -4.1020 -1.4956 -1.4945 -1.2816 -1.2808 -1.1045 -1.1005 -0.5396 -0.5315 -0.3443 -0.3387 1.1493 1.1523 1.4516 1.4543 2.1373 2.1388 9.8496 9.8502 11.7240 11.7247 13.2970 13.2981 13.8115 13.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796-0.0496 ( 2840 PWs) bands (ev): -19.5268 -19.5266 -16.5380 -16.5336 -16.2967 -16.2917 -16.2559 -16.2510 -7.3777 -7.3775 -4.7236 -4.7213 -4.1919 -4.1891 -4.1616 -4.1587 -1.3824 -1.3819 -1.1482 -1.1460 -1.0948 -1.0910 -0.5828 -0.5807 -0.4601 -0.4589 1.4658 1.4683 1.6833 1.6850 1.9638 1.9655 9.4209 9.4212 12.0511 12.0520 13.5222 13.5274 13.5892 13.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1796 0.1487 ( 2846 PWs) bands (ev): -19.5125 -19.5123 -16.5960 -16.5919 -16.2948 -16.2930 -16.2276 -16.2239 -7.3174 -7.3171 -4.7145 -4.7114 -4.1876 -4.1860 -4.1442 -4.1416 -1.3526 -1.3515 -1.2516 -1.2510 -1.1324 -1.1315 -0.5643 -0.5613 -0.4020 -0.3992 1.3536 1.3572 1.5546 1.5583 2.0738 2.0753 9.5682 9.5686 11.9111 11.9119 13.5293 13.5393 13.6790 13.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.4626 ( 2858 PWs) bands (ev): -19.3790 -19.3783 -16.9209 -16.9143 -16.2915 -16.2839 -16.1866 -16.1819 -6.4931 -6.4922 -5.3296 -5.3244 -3.8903 -3.8892 -3.8302 -3.8256 -1.8595 -1.8590 -1.3129 -1.3067 -1.1980 -1.1938 -0.3925 -0.3841 -0.2162 -0.2143 0.8300 0.8356 1.0519 1.0563 1.8476 1.8493 11.0750 11.0756 11.5209 11.5232 13.2135 13.2140 13.9465 13.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.6608 ( 2843 PWs) bands (ev): -19.3571 -19.3563 -16.9839 -16.9778 -16.2811 -16.2736 -16.1709 -16.1690 -6.1210 -6.1163 -5.7549 -5.7464 -3.7870 -3.7819 -3.7340 -3.7325 -1.8187 -1.8121 -1.5860 -1.5714 -0.9068 -0.8993 -0.7608 -0.7587 -0.1761 -0.1752 0.8468 0.8513 1.3681 1.3723 1.5350 1.5365 11.1944 11.1948 11.5932 11.5960 13.8646 13.8674 14.2675 14.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.8591 ( 2853 PWs) bands (ev): -19.3687 -19.3679 -16.9516 -16.9452 -16.2869 -16.2793 -16.1782 -16.1745 -6.3653 -6.3640 -5.4778 -5.4724 -3.8383 -3.8356 -3.7946 -3.7902 -1.8646 -1.8631 -1.4179 -1.4096 -1.1178 -1.1135 -0.4853 -0.4785 -0.2037 -0.2008 0.8784 0.8868 1.0643 1.0719 1.7800 1.7817 11.1611 11.1616 11.5461 11.5491 13.3003 13.3009 14.0754 14.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 1.0574 ( 2854 PWs) bands (ev): -19.4043 -19.4036 -16.8382 -16.8315 -16.3007 -16.2931 -16.2161 -16.2098 -6.7067 -6.7060 -5.1032 -5.0982 -3.9841 -3.9794 -3.8988 -3.8934 -1.7541 -1.7531 -1.3227 -1.3183 -1.1222 -1.1188 -0.4384 -0.4271 -0.2438 -0.2357 0.8047 0.8098 1.2164 1.2195 1.8640 1.8661 10.6905 10.6915 11.6196 11.6207 13.4337 13.4347 13.8024 13.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.1322 ( 2849 PWs) bands (ev): -19.4363 -19.4360 -16.7029 -16.6982 -16.3093 -16.3016 -16.2848 -16.2775 -6.8978 -6.8975 -4.9946 -4.9921 -3.9942 -3.9877 -3.9671 -3.9607 -1.4673 -1.4667 -1.3840 -1.3814 -0.9235 -0.9204 -0.6637 -0.6528 -0.5472 -0.5405 1.1430 1.1461 1.4799 1.4837 1.6727 1.6755 10.1543 10.1548 11.9334 11.9339 13.9424 13.9549 14.0702 14.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.0661 ( 2850 PWs) bands (ev): -19.4417 -19.4416 -16.6726 -16.6700 -16.3104 -16.3035 -16.3023 -16.2959 -6.9253 -6.9251 -4.9921 -4.9908 -3.9844 -3.9792 -3.9748 -3.9697 -1.4916 -1.4910 -1.2631 -1.2624 -0.8722 -0.8696 -0.7169 -0.7067 -0.6673 -0.6601 1.2545 1.2565 1.5276 1.5314 1.5901 1.5934 10.0680 10.0683 12.0031 12.0033 14.0315 14.0444 14.0799 14.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.2643 ( 2852 PWs) bands (ev): -19.4168 -19.4162 -16.7911 -16.7846 -16.3044 -16.2967 -16.2373 -16.2304 -6.7883 -6.7877 -5.0396 -5.0351 -4.0032 -3.9975 -3.9280 -3.9222 -1.6537 -1.6522 -1.3747 -1.3702 -1.0448 -1.0421 -0.5136 -0.5019 -0.3190 -0.3109 0.8944 0.8991 1.3148 1.3182 1.8212 1.8234 10.4773 10.4782 11.7219 11.7228 13.6577 13.6585 13.8093 13.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875-0.1156 ( 2853 PWs) bands (ev): -19.3819 -19.3814 -16.9319 -16.9277 -16.2813 -16.2770 -16.1726 -16.1696 -6.4777 -6.4770 -5.4460 -5.4425 -3.8090 -3.8043 -3.7890 -3.7839 -1.7048 -1.7035 -1.4884 -1.4854 -1.0391 -1.0373 -0.6988 -0.6942 -0.3551 -0.3541 0.9636 0.9660 1.3630 1.3656 1.7223 1.7234 10.7672 10.7677 11.6655 11.6662 13.8117 13.8160 14.2774 14.2844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875 0.0826 ( 2851 PWs) bands (ev): -19.3825 -19.3820 -16.9346 -16.9307 -16.2805 -16.2762 -16.1682 -16.1657 -6.4792 -6.4788 -5.4571 -5.4546 -3.8100 -3.8053 -3.7698 -3.7654 -1.7089 -1.7070 -1.5056 -1.5008 -0.9994 -0.9973 -0.7472 -0.7430 -0.3509 -0.3502 0.9408 0.9432 1.4347 1.4358 1.7000 1.7019 10.7301 10.7305 11.6837 11.6851 13.9659 13.9728 14.3523 14.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875 0.2809 ( 2852 PWs) bands (ev): -19.3767 -19.3759 -16.9052 -16.8992 -16.2952 -16.2906 -16.2060 -16.1997 -6.4762 -6.4753 -5.3281 -5.3232 -3.9203 -3.9138 -3.7933 -3.7890 -1.8091 -1.8061 -1.4126 -1.4042 -1.0864 -1.0819 -0.5037 -0.4969 -0.2302 -0.2236 0.8990 0.9069 1.0887 1.0950 1.7466 1.7495 11.0172 11.0178 11.5670 11.5693 13.1888 13.1918 14.1437 14.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875 0.4791 ( 2851 PWs) bands (ev): -19.3691 -19.3684 -16.8557 -16.8494 -16.3105 -16.3073 -16.2662 -16.2600 -6.4331 -6.4321 -5.3018 -5.2971 -3.9061 -3.9010 -3.8070 -3.8031 -1.7356 -1.7332 -1.3915 -1.3863 -1.0848 -1.0827 -0.4891 -0.4822 -0.3381 -0.3314 0.9026 0.9084 1.0699 1.0739 1.6317 1.6341 11.0107 11.0112 11.6666 11.6685 13.2535 13.2564 14.3637 14.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875-0.7104 ( 2851 PWs) bands (ev): -19.3653 -19.3649 -16.8237 -16.8196 -16.3171 -16.3114 -16.3045 -16.2988 -6.3948 -6.3942 -5.3549 -5.3522 -3.8259 -3.8205 -3.8051 -3.8002 -1.5511 -1.5488 -1.5136 -1.5090 -0.8947 -0.8885 -0.7902 -0.7815 -0.4565 -0.4540 0.9091 0.9124 1.3418 1.3478 1.4258 1.4307 10.8375 10.8379 11.8180 11.8188 14.1170 14.1221 14.3213 14.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875-0.5122 ( 2850 PWs) bands (ev): -19.3681 -19.3674 -16.8477 -16.8417 -16.3114 -16.3091 -16.2757 -16.2705 -6.4234 -6.4225 -5.3135 -5.3092 -3.8749 -3.8742 -3.8183 -3.8146 -1.7046 -1.7027 -1.4133 -1.4095 -1.0414 -1.0394 -0.5709 -0.5625 -0.3426 -0.3374 0.8941 0.9004 1.1189 1.1252 1.6020 1.6039 10.9645 10.9649 11.7098 11.7115 13.3746 13.3773 14.5229 14.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4875-0.3139 ( 2852 PWs) bands (ev): -19.3754 -19.3746 -16.8978 -16.8916 -16.2967 -16.2923 -16.2165 -16.2103 -6.4685 -6.4674 -5.3200 -5.3145 -3.8987 -3.8937 -3.8274 -3.8215 -1.8029 -1.8011 -1.4038 -1.3958 -1.0507 -1.0492 -0.5638 -0.5537 -0.1922 -0.1851 0.8581 0.8662 1.1079 1.1143 1.7253 1.7266 11.0722 11.0724 11.5246 11.5266 13.1843 13.1863 14.1816 14.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3207 0.0000 ( 2864 PWs) bands (ev): -19.4582 -19.4582 -16.7973 -16.7973 -16.2755 -16.2752 -16.1475 -16.1471 -7.0014 -7.0014 -5.1290 -5.1279 -3.9605 -3.9554 -3.9063 -3.9012 -1.6372 -1.6346 -1.2394 -1.2393 -0.8412 -0.8311 -0.7752 -0.7629 -0.6575 -0.6556 1.3007 1.3043 1.7158 1.7168 1.7582 1.7610 9.9173 9.9174 11.8983 11.9002 13.7933 13.8044 13.9072 13.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3207 0.1983 ( 2865 PWs) bands (ev): -19.4372 -19.4368 -16.8157 -16.8115 -16.2859 -16.2848 -16.1723 -16.1676 -6.8912 -6.8906 -5.0923 -5.0898 -4.0224 -4.0149 -3.8782 -3.8722 -1.6439 -1.6384 -1.4523 -1.4449 -0.9223 -0.9208 -0.5587 -0.5498 -0.4652 -0.4573 1.0919 1.0957 1.5530 1.5610 1.7708 1.7781 10.1769 10.1775 11.7882 11.7897 13.6241 13.6322 14.0128 14.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3207 0.3965 ( 2844 PWs) bands (ev): -19.3882 -19.3874 -16.8574 -16.8509 -16.3026 -16.3017 -16.2264 -16.2203 -6.5834 -6.5825 -5.1815 -5.1764 -4.0055 -4.0003 -3.8257 -3.8209 -1.7942 -1.7923 -1.3379 -1.3343 -1.1473 -1.1457 -0.3214 -0.3115 -0.2888 -0.2835 0.7974 0.8025 1.1765 1.1809 1.7334 1.7365 10.8540 10.8550 11.5952 11.5966 13.0989 13.1016 14.3695 14.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3207 0.5948 ( 2849 PWs) bands (ev): -19.3471 -19.3463 -16.8936 -16.8870 -16.3095 -16.3082 -16.2731 -16.2671 -6.1612 -6.1585 -5.5505 -5.5438 -3.8349 -3.8313 -3.7699 -3.7653 -1.7582 -1.7557 -1.4663 -1.4576 -1.0208 -1.0176 -0.6286 -0.6222 -0.1973 -0.1947 0.8343 0.8433 1.0791 1.0871 1.4764 1.4782 11.2674 11.2678 11.6719 11.6748 13.3316 13.3339 14.4661 14.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540 0.1156 ( 2852 PWs) bands (ev): -19.5259 -19.5257 -16.6561 -16.6528 -16.2815 -16.2783 -16.1400 -16.1378 -7.3754 -7.3751 -4.8205 -4.8193 -4.1827 -4.1759 -4.0829 -4.0771 -1.5460 -1.5439 -1.2177 -1.2152 -0.9524 -0.9517 -0.5851 -0.5822 -0.4517 -0.4473 1.4436 1.4479 1.6886 1.6921 2.0913 2.0941 9.4317 9.4321 11.9160 11.9179 13.3886 13.4019 13.5398 13.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540 0.3139 ( 2847 PWs) bands (ev): -19.4658 -19.4654 -16.7502 -16.7459 -16.2917 -16.2908 -16.1722 -16.1680 -7.0889 -7.0883 -4.8140 -4.8102 -4.1913 -4.1860 -3.9830 -3.9785 -1.6220 -1.6197 -1.3723 -1.3703 -0.9919 -0.9884 -0.5003 -0.4935 -0.3468 -0.3451 1.1130 1.1163 1.3731 1.3765 2.0887 2.0900 10.0447 10.0454 11.6136 11.6141 13.1031 13.1051 14.0420 14.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540 0.5122 ( 2857 PWs) bands (ev): -19.3915 -19.3908 -16.8638 -16.8577 -16.2986 -16.2957 -16.2154 -16.2099 -6.6199 -6.6190 -5.1607 -5.1556 -3.9686 -3.9668 -3.8630 -3.8580 -1.7920 -1.7910 -1.3502 -1.3449 -1.0689 -1.0677 -0.5113 -0.4985 -0.2270 -0.2172 0.8601 0.8665 1.1263 1.1308 1.8231 1.8241 10.9300 10.9306 11.4571 11.4582 13.0316 13.0336 14.3539 14.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540 0.7104 ( 2863 PWs) bands (ev): -19.3615 -19.3607 -16.9083 -16.9017 -16.3008 -16.2953 -16.2340 -16.2265 -6.3216 -6.3200 -5.4413 -5.4352 -3.8827 -3.8761 -3.7811 -3.7772 -1.7990 -1.7952 -1.4537 -1.4427 -1.0371 -1.0329 -0.5735 -0.5664 -0.1606 -0.1548 0.8355 0.8449 1.0917 1.0989 1.6049 1.6078 11.1722 11.1726 11.6326 11.6352 13.3792 13.3805 13.8828 13.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540-0.4791 ( 2847 PWs) bands (ev): -19.4023 -19.4017 -16.8474 -16.8415 -16.2994 -16.2967 -16.2079 -16.2022 -6.7050 -6.7042 -5.0779 -5.0732 -4.0350 -4.0289 -3.8613 -3.8563 -1.7873 -1.7854 -1.3374 -1.3328 -1.0932 -1.0924 -0.3898 -0.3791 -0.3158 -0.3041 0.8953 0.9013 1.1265 1.1315 1.8844 1.8867 10.7923 10.7933 11.4762 11.4776 12.9704 12.9728 14.3311 14.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540-0.2809 ( 2842 PWs) bands (ev): -19.4783 -19.4779 -16.7309 -16.7268 -16.2892 -16.2883 -16.1657 -16.1621 -7.1522 -7.1517 -4.7988 -4.7948 -4.1974 -4.1936 -4.0082 -4.0044 -1.5619 -1.5595 -1.3867 -1.3854 -0.9834 -0.9795 -0.5359 -0.5281 -0.3547 -0.3513 1.1823 1.1851 1.4248 1.4277 2.1080 2.1084 9.9135 9.9141 11.6490 11.6497 13.1765 13.1775 13.9510 13.9540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1540-0.0826 ( 2856 PWs) bands (ev): -19.5312 -19.5310 -16.6479 -16.6448 -16.2792 -16.2759 -16.1376 -16.1366 -7.3978 -7.3975 -4.8366 -4.8335 -4.1659 -4.1630 -4.0945 -4.0927 -1.5291 -1.5272 -1.1758 -1.1746 -0.9689 -0.9679 -0.6054 -0.6040 -0.4677 -0.4652 1.4858 1.4910 1.7337 1.7389 2.0661 2.0686 9.3873 9.3876 11.9291 11.9317 13.4114 13.4234 13.4983 13.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0192-0.3469 ( 2856 PWs) bands (ev): -19.4516 -19.4516 -16.7821 -16.7821 -16.2927 -16.2927 -16.1624 -16.1624 -7.0729 -7.0729 -4.6344 -4.6344 -4.1759 -4.1759 -4.0795 -4.0795 -1.7633 -1.7633 -1.1629 -1.1629 -1.0020 -1.0020 -0.5196 -0.5196 -0.4732 -0.4732 1.0358 1.0358 1.1780 1.1780 2.3157 2.3157 10.6912 10.6912 10.9423 10.9423 12.5213 12.5213 14.4452 14.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0192-0.1487 ( 2849 PWs) bands (ev): -19.4524 -19.4520 -16.7759 -16.7709 -16.2941 -16.2884 -16.1747 -16.1718 -7.0345 -7.0340 -4.8162 -4.8123 -4.0849 -4.0833 -4.0499 -4.0465 -1.6948 -1.6939 -1.2607 -1.2580 -1.0706 -1.0675 -0.4800 -0.4713 -0.3456 -0.3397 0.9774 0.9799 1.2990 1.3003 2.1652 2.1665 10.2857 10.2864 11.4781 11.4790 12.9605 12.9622 14.1125 14.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0192 0.0496 ( 2851 PWs) bands (ev): -19.4528 -19.4523 -16.7717 -16.7654 -16.2940 -16.2866 -16.1815 -16.1774 -7.0120 -7.0116 -4.8948 -4.8902 -4.0908 -4.0891 -3.9999 -3.9957 -1.6443 -1.6433 -1.3148 -1.3115 -1.0972 -1.0926 -0.4813 -0.4736 -0.2708 -0.2699 0.9557 0.9596 1.3837 1.3864 2.0572 2.0590 10.1855 10.1864 11.6419 11.6430 13.3892 13.3927 13.9157 13.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0192 0.2478 ( 2855 PWs) bands (ev): -19.4519 -19.4517 -16.7808 -16.7781 -16.2937 -16.2909 -16.1665 -16.1649 -7.0614 -7.0612 -4.6971 -4.6937 -4.1503 -4.1474 -4.0646 -4.0622 -1.7378 -1.7375 -1.1788 -1.1766 -1.0539 -1.0525 -0.5125 -0.5036 -0.4245 -0.4166 1.0351 1.0385 1.1915 1.1947 2.2744 2.2750 10.4989 10.4993 11.1710 11.1714 12.6296 12.6305 14.3721 14.3759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.2313 ( 2857 PWs) bands (ev): -19.4294 -19.4289 -16.8309 -16.8259 -16.2923 -16.2871 -16.1683 -16.1650 -6.8991 -6.8987 -4.9402 -4.9366 -4.0487 -4.0438 -3.9536 -3.9489 -1.7701 -1.7689 -1.3219 -1.3182 -1.0170 -1.0156 -0.4528 -0.4475 -0.3851 -0.3789 1.0211 1.0242 1.1446 1.1468 2.1065 2.1080 10.5702 10.5708 11.3879 11.3893 12.8647 12.8665 14.2788 14.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.0330 ( 2846 PWs) bands (ev): -19.4324 -19.4318 -16.8408 -16.8350 -16.2848 -16.2780 -16.1580 -16.1562 -6.8673 -6.8671 -5.1066 -5.1031 -3.9612 -3.9560 -3.9289 -3.9239 -1.6702 -1.6660 -1.4706 -1.4618 -0.9338 -0.9323 -0.5472 -0.5375 -0.3967 -0.3913 1.0049 1.0093 1.4725 1.4762 1.8868 1.8891 10.3018 10.3026 11.7101 11.7115 13.7510 13.7557 13.9993 14.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 0.1652 ( 2856 PWs) bands (ev): -19.4308 -19.4303 -16.8362 -16.8309 -16.2883 -16.2824 -16.1630 -16.1607 -6.8868 -6.8864 -5.0162 -5.0119 -3.9926 -3.9856 -3.9603 -3.9551 -1.7212 -1.7202 -1.3639 -1.3596 -1.0152 -1.0146 -0.4931 -0.4871 -0.3883 -0.3812 1.0370 1.0447 1.2363 1.2435 2.0452 2.0464 10.4510 10.4516 11.5144 11.5150 13.1149 13.1164 14.1951 14.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475 0.3635 ( 2857 PWs) bands (ev): -19.4263 -19.4259 -16.8133 -16.8089 -16.2970 -16.2943 -16.1900 -16.1863 -6.8990 -6.8984 -4.8597 -4.8553 -4.0826 -4.0801 -3.9768 -3.9730 -1.7824 -1.7819 -1.1963 -1.1950 -1.1001 -1.0951 -0.4882 -0.4709 -0.3562 -0.3417 0.9622 0.9648 1.1105 1.1122 2.1234 2.1240 10.8125 10.8129 11.1375 11.1385 12.7084 12.7100 14.4394 14.4409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.8261 ( 2844 PWs) bands (ev): -19.4231 -19.4226 -16.7781 -16.7725 -16.3037 -16.2997 -16.2344 -16.2289 -6.8452 -6.8447 -4.9631 -4.9589 -4.0414 -4.0367 -3.9429 -3.9382 -1.6596 -1.6583 -1.3057 -1.3032 -1.0760 -1.0747 -0.5024 -0.4982 -0.3692 -0.3654 0.9978 1.0007 1.1987 1.2006 1.9257 1.9272 10.4736 10.4743 11.6281 11.6293 13.1414 13.1445 14.2712 14.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.6278 ( 2851 PWs) bands (ev): -19.4227 -19.4222 -16.7703 -16.7642 -16.3051 -16.2986 -16.2452 -16.2389 -6.8285 -6.8279 -5.0058 -5.0018 -4.0041 -3.9995 -3.9499 -3.9445 -1.6153 -1.6143 -1.3768 -1.3732 -1.0139 -1.0108 -0.5597 -0.5466 -0.3588 -0.3500 0.9546 0.9593 1.3209 1.3252 1.8323 1.8344 10.4020 10.4027 11.7413 11.7421 13.4959 13.4990 14.0457 14.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1475-0.4295 ( 2846 PWs) bands (ev): -19.4250 -19.4245 -16.8015 -16.7969 -16.2992 -16.2980 -16.2044 -16.2002 -6.8861 -6.8856 -4.8685 -4.8641 -4.0908 -4.0869 -3.9626 -3.9582 -1.7559 -1.7551 -1.1795 -1.1765 -1.1392 -1.1363 -0.4714 -0.4620 -0.3649 -0.3565 1.0170 1.0202 1.0619 1.0653 2.0836 2.0845 10.7156 10.7161 11.2746 11.2757 12.7541 12.7558 14.4662 14.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143-0.1156 ( 2853 PWs) bands (ev): -19.3819 -19.3814 -16.9318 -16.9276 -16.2822 -16.2778 -16.1720 -16.1687 -6.4804 -6.4799 -5.4400 -5.4371 -3.8257 -3.8207 -3.7722 -3.7677 -1.7309 -1.7291 -1.4872 -1.4834 -1.0255 -1.0242 -0.6936 -0.6895 -0.3381 -0.3372 0.9401 0.9426 1.3685 1.3697 1.7265 1.7286 10.7602 10.7606 11.6752 11.6768 13.8074 13.8131 14.2889 14.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143 0.0826 ( 2851 PWs) bands (ev): -19.3825 -19.3820 -16.9346 -16.9308 -16.2798 -16.2756 -16.1686 -16.1665 -6.4772 -6.4765 -5.4616 -5.4585 -3.7983 -3.7939 -3.7813 -3.7772 -1.6844 -1.6821 -1.5111 -1.5067 -1.0144 -1.0120 -0.7459 -0.7415 -0.3650 -0.3637 0.9584 0.9608 1.4302 1.4330 1.6969 1.6982 10.7354 10.7358 11.6772 11.6779 13.9616 13.9672 14.3345 14.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143 0.2809 ( 2852 PWs) bands (ev): -19.3767 -19.3759 -16.9053 -16.8994 -16.2937 -16.2893 -16.2072 -16.2013 -6.4727 -6.4716 -5.3375 -5.3322 -3.8877 -3.8826 -3.8233 -3.8173 -1.7979 -1.7962 -1.4092 -1.4016 -1.0579 -1.0558 -0.5692 -0.5600 -0.2173 -0.2113 0.8935 0.9005 1.1178 1.1234 1.7385 1.7397 11.0250 11.0253 11.5462 11.5479 13.2389 13.2406 14.1602 14.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143 0.4791 ( 2851 PWs) bands (ev): -19.3691 -19.3684 -16.8557 -16.8494 -16.3097 -16.3067 -16.2666 -16.2609 -6.4321 -6.4311 -5.3045 -5.2998 -3.8873 -3.8854 -3.8232 -3.8190 -1.7331 -1.7315 -1.4064 -1.4011 -1.0439 -1.0418 -0.5640 -0.5544 -0.2901 -0.2837 0.8709 0.8787 1.1017 1.1092 1.6273 1.6292 11.0067 11.0070 11.6659 11.6677 13.2797 13.2823 14.4760 14.4782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143-0.7104 ( 2851 PWs) bands (ev): -19.3653 -19.3649 -16.8237 -16.8196 -16.3172 -16.3115 -16.3045 -16.2986 -6.3948 -6.3942 -5.3548 -5.3520 -3.8286 -3.8233 -3.8022 -3.7977 -1.5555 -1.5522 -1.5085 -1.5042 -0.9073 -0.9032 -0.7735 -0.7672 -0.4596 -0.4572 0.9101 0.9133 1.3396 1.3437 1.4288 1.4324 10.8377 10.8381 11.8180 11.8188 14.1153 14.1204 14.3030 14.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143-0.5122 ( 2850 PWs) bands (ev): -19.3681 -19.3674 -16.8477 -16.8417 -16.3120 -16.3094 -16.2754 -16.2698 -6.4239 -6.4230 -5.3121 -5.3077 -3.8883 -3.8840 -3.8073 -3.8036 -1.7067 -1.7042 -1.4021 -1.3988 -1.0697 -1.0683 -0.5142 -0.5088 -0.3793 -0.3752 0.9133 0.9173 1.1009 1.1032 1.6050 1.6072 10.9669 10.9674 11.7102 11.7118 13.3574 13.3604 14.4206 14.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143-0.3139 ( 2852 PWs) bands (ev): -19.3754 -19.3746 -16.8977 -16.8915 -16.2982 -16.2937 -16.2154 -16.2088 -6.4718 -6.4708 -5.3111 -5.3059 -3.9318 -3.9252 -3.7973 -3.7930 -1.8112 -1.8082 -1.4028 -1.3938 -1.0898 -1.0852 -0.4879 -0.4805 -0.2163 -0.2085 0.8787 0.8879 1.0675 1.0747 1.7336 1.7365 11.0674 11.0680 11.5429 11.5452 13.1324 13.1352 14.1527 14.1580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5196-0.6939 ( 2870 PWs) bands (ev): -19.3564 -19.3564 -16.9837 -16.9837 -16.2752 -16.2752 -16.1691 -16.1691 -6.1157 -6.1157 -5.8069 -5.8069 -3.7075 -3.7075 -3.6803 -3.6803 -1.6113 -1.6113 -1.5784 -1.5784 -1.0302 -1.0302 -1.0099 -1.0099 -0.2701 -0.2701 0.8071 0.8071 1.5658 1.5658 1.5899 1.5899 11.0719 11.0719 11.4738 11.4738 14.4146 14.4146 14.5515 14.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5196-0.4956 ( 2868 PWs) bands (ev): -19.3528 -19.3521 -16.9657 -16.9611 -16.2847 -16.2830 -16.1976 -16.1920 -6.0883 -6.0835 -5.7624 -5.7543 -3.7882 -3.7835 -3.7059 -3.7049 -1.7324 -1.7245 -1.5634 -1.5486 -0.9574 -0.9458 -0.8608 -0.8562 -0.1890 -0.1878 0.8325 0.8355 1.4229 1.4275 1.4585 1.4657 11.1808 11.1812 11.5782 11.5804 13.8642 13.8679 14.1307 14.1386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5196-0.2974 ( 2858 PWs) bands (ev): -19.3439 -19.3431 -16.9171 -16.9103 -16.3041 -16.3017 -16.2599 -16.2522 -6.0400 -6.0339 -5.6929 -5.6822 -3.8420 -3.8356 -3.7368 -3.7351 -1.7526 -1.7439 -1.5573 -1.5406 -0.8695 -0.8618 -0.7744 -0.7722 -0.1429 -0.1415 0.8495 0.8571 1.2523 1.2567 1.2868 1.2923 11.3005 11.3009 11.7104 11.7137 13.6345 13.6387 13.8013 13.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5196-0.0991 ( 2842 PWs) bands (ev): -19.3366 -19.3363 -16.8698 -16.8662 -16.3200 -16.3174 -16.3107 -16.3082 -6.0189 -6.0161 -5.6788 -5.6741 -3.7549 -3.7520 -3.7328 -3.7321 -1.5710 -1.5655 -1.5613 -1.5576 -0.9118 -0.9052 -0.8823 -0.8798 -0.3520 -0.3517 0.7761 0.7787 1.3203 1.3232 1.3288 1.3308 11.2295 11.2296 11.6647 11.6658 14.2724 14.2771 14.3679 14.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1156 ( 2835 PWs) bands (ev): -19.6500 -19.6500 -16.3767 -16.3765 -16.2746 -16.2744 -16.1262 -16.1259 -7.9533 -7.9533 -4.5485 -4.5453 -4.4604 -4.4541 -4.3467 -4.3415 -1.4730 -1.4724 -1.2201 -1.2197 -0.7121 -0.7112 -0.4178 -0.4113 -0.3748 -0.3682 1.9655 1.9779 2.0359 2.0483 2.3072 2.3099 8.5276 8.5277 12.2251 12.2275 12.7428 12.7601 12.8559 12.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3139 ( 2850 PWs) bands (ev): -19.5485 -19.5483 -16.6093 -16.6064 -16.2797 -16.2769 -16.1362 -16.1348 -7.4851 -7.4849 -4.7651 -4.7617 -4.2300 -4.2262 -4.1328 -4.1300 -1.4995 -1.4976 -1.1533 -1.1526 -1.0162 -1.0150 -0.5603 -0.5591 -0.4284 -0.4262 1.5394 1.5454 1.7361 1.7422 2.1429 2.1450 9.2640 9.2642 11.9309 11.9336 13.3362 13.3446 13.3941 13.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5122 ( 2860 PWs) bands (ev): -19.4149 -19.4145 -16.8717 -16.8678 -16.2814 -16.2774 -16.1649 -16.1623 -6.7421 -6.7416 -5.2397 -5.2365 -3.8936 -3.8908 -3.8571 -3.8545 -1.6388 -1.6367 -1.4658 -1.4634 -0.9715 -0.9698 -0.6317 -0.6276 -0.4793 -0.4780 1.0918 1.0949 1.4273 1.4307 1.8058 1.8072 10.4018 10.4022 11.7331 11.7338 13.7549 13.7605 14.1629 14.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7104 ( 2855 PWs) bands (ev): -19.3577 -19.3572 -16.9748 -16.9705 -16.2814 -16.2768 -16.1780 -16.1747 -6.1758 -6.1734 -5.7077 -5.7026 -3.7564 -3.7538 -3.7249 -3.7222 -1.7632 -1.7625 -1.4985 -1.4949 -1.0898 -1.0880 -0.7517 -0.7470 -0.2312 -0.2302 0.8409 0.8429 1.3210 1.3224 1.6653 1.6667 11.1270 11.1273 11.5449 11.5469 13.8465 13.8505 14.3218 14.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1668-0.4791 ( 2859 PWs) bands (ev): -19.4350 -19.4346 -16.8342 -16.8303 -16.2827 -16.2787 -16.1594 -16.1565 -6.8771 -6.8768 -5.1368 -5.1348 -3.9612 -3.9549 -3.8870 -3.8814 -1.6505 -1.6478 -1.4283 -1.4245 -0.9165 -0.9150 -0.5976 -0.5941 -0.5155 -0.5137 1.1356 1.1387 1.4777 1.4794 1.8625 1.8652 10.1973 10.1978 11.7813 11.7830 13.7080 13.7158 14.0676 14.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1668-0.2809 ( 2847 PWs) bands (ev): -19.5700 -19.5699 -16.5632 -16.5603 -16.2800 -16.2773 -16.1321 -16.1304 -7.5881 -7.5879 -4.7060 -4.7049 -4.2881 -4.2814 -4.1764 -4.1706 -1.5094 -1.5080 -1.0753 -1.0739 -1.0474 -1.0464 -0.5204 -0.5156 -0.4111 -0.4056 1.6054 1.6107 1.8023 1.8071 2.1914 2.1941 9.0987 9.0990 12.0006 12.0027 13.1646 13.1813 13.3020 13.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1668-0.0826 ( 2834 PWs) bands (ev): -19.6587 -19.6587 -16.3549 -16.3539 -16.2741 -16.2732 -16.1273 -16.1271 -7.9920 -7.9920 -4.5452 -4.5409 -4.4656 -4.4596 -4.3669 -4.3620 -1.4744 -1.4739 -1.2328 -1.2324 -0.6572 -0.6561 -0.4237 -0.4208 -0.3649 -0.3618 2.0096 2.0212 2.0765 2.0880 2.3037 2.3067 8.4674 8.4674 12.2581 12.2617 12.7081 12.7252 12.7917 12.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.2313 ( 2842 PWs) bands (ev): -19.5229 -19.5229 -16.6407 -16.6406 -16.2869 -16.2866 -16.1544 -16.1542 -7.3903 -7.3902 -4.6000 -4.5980 -4.2781 -4.2722 -4.1726 -4.1675 -1.4120 -1.4091 -1.2936 -1.2907 -1.1080 -1.1071 -0.4693 -0.4532 -0.4322 -0.4159 1.3632 1.3713 1.4705 1.4788 2.3123 2.3132 9.5484 9.5485 11.6907 11.6915 13.1378 13.1381 13.6741 13.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.4295 ( 2856 PWs) bands (ev): -19.4425 -19.4421 -16.8064 -16.8020 -16.2911 -16.2866 -16.1651 -16.1627 -6.9796 -6.9792 -4.8747 -4.8703 -4.0662 -4.0614 -4.0035 -4.0004 -1.7230 -1.7225 -1.2929 -1.2905 -1.0218 -1.0201 -0.5148 -0.5121 -0.3766 -0.3729 1.0727 1.0808 1.1809 1.1888 2.1545 2.1552 10.4251 10.4256 11.3839 11.3843 12.8778 12.8789 14.2245 14.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.6278 ( 2852 PWs) bands (ev): -19.3836 -19.3829 -16.9129 -16.9065 -16.2914 -16.2841 -16.1849 -16.1804 -6.5398 -6.5390 -5.2850 -5.2800 -3.8956 -3.8948 -3.8491 -3.8446 -1.8532 -1.8528 -1.3032 -1.2975 -1.1872 -1.1838 -0.3920 -0.3840 -0.2466 -0.2441 0.8456 0.8510 1.0641 1.0681 1.8751 1.8766 11.0546 11.0551 11.4704 11.4726 13.1497 13.1514 14.0318 14.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.8261 ( 2857 PWs) bands (ev): -19.3968 -19.3962 -16.8897 -16.8837 -16.2923 -16.2856 -16.1793 -16.1751 -6.6617 -6.6612 -5.1632 -5.1588 -3.9541 -3.9509 -3.8677 -3.8631 -1.8348 -1.8339 -1.3233 -1.3186 -1.1240 -1.1216 -0.3922 -0.3845 -0.3008 -0.2973 0.9098 0.9151 1.0606 1.0649 1.9549 1.9567 10.9545 10.9550 11.3904 11.3924 12.9801 12.9819 14.2143 14.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336-0.3635 ( 2850 PWs) bands (ev): -19.4702 -19.4699 -16.7525 -16.7492 -16.2909 -16.2875 -16.1584 -16.1563 -7.1362 -7.1359 -4.7393 -4.7371 -4.1620 -4.1560 -4.0591 -4.0540 -1.6470 -1.6455 -1.3087 -1.3056 -0.9808 -0.9795 -0.5239 -0.5231 -0.4033 -0.3999 1.1500 1.1534 1.2844 1.2878 2.2394 2.2405 10.0933 10.0938 11.4864 11.4873 12.8886 12.8900 14.0813 14.0840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336-0.1652 ( 2843 PWs) bands (ev): -19.5436 -19.5435 -16.5938 -16.5920 -16.2860 -16.2841 -16.1579 -16.1571 -7.4796 -7.4795 -4.6042 -4.6004 -4.2895 -4.2831 -4.2078 -4.2024 -1.3375 -1.3353 -1.2629 -1.2612 -1.1534 -1.1525 -0.4899 -0.4856 -0.3790 -0.3746 1.4459 1.4532 1.5816 1.5891 2.2940 2.2951 9.3523 9.3524 11.8060 11.8073 13.3116 13.3135 13.4966 13.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.0330 ( 2839 PWs) bands (ev): -19.5658 -19.5656 -16.5394 -16.5344 -16.2858 -16.2799 -16.1666 -16.1641 -7.5709 -7.5706 -4.6474 -4.6439 -4.2709 -4.2672 -4.2400 -4.2366 -1.3977 -1.3966 -1.1827 -1.1803 -1.0825 -1.0774 -0.5388 -0.5351 -0.3255 -0.3233 1.5012 1.5041 1.8078 1.8093 2.1954 2.1978 9.1483 9.1487 11.9882 11.9904 13.2186 13.2281 13.4043 13.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5004-0.3469 ( 2856 PWs) bands (ev): -19.4516 -19.4516 -16.7821 -16.7821 -16.2927 -16.2927 -16.1624 -16.1624 -7.0729 -7.0729 -4.6344 -4.6344 -4.1759 -4.1759 -4.0795 -4.0795 -1.7633 -1.7633 -1.1629 -1.1629 -1.0020 -1.0020 -0.5196 -0.5196 -0.4732 -0.4732 1.0358 1.0358 1.1780 1.1780 2.3157 2.3157 10.6912 10.6912 10.9423 10.9423 12.5213 12.5213 14.4452 14.4452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5004-0.1487 ( 2849 PWs) bands (ev): -19.4524 -19.4520 -16.7759 -16.7709 -16.2941 -16.2884 -16.1747 -16.1718 -7.0345 -7.0340 -4.8162 -4.8123 -4.0849 -4.0833 -4.0499 -4.0465 -1.6948 -1.6939 -1.2607 -1.2580 -1.0706 -1.0675 -0.4800 -0.4713 -0.3456 -0.3397 0.9774 0.9799 1.2990 1.3003 2.1652 2.1665 10.2857 10.2864 11.4781 11.4790 12.9605 12.9622 14.1125 14.1168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5004 0.0496 ( 2851 PWs) bands (ev): -19.4528 -19.4523 -16.7717 -16.7654 -16.2940 -16.2866 -16.1815 -16.1774 -7.0120 -7.0116 -4.8948 -4.8901 -4.0908 -4.0891 -3.9999 -3.9957 -1.6443 -1.6433 -1.3148 -1.3115 -1.0972 -1.0926 -0.4813 -0.4736 -0.2708 -0.2699 0.9557 0.9596 1.3837 1.3864 2.0572 2.0590 10.1855 10.1864 11.6419 11.6430 13.3892 13.3927 13.9157 13.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5004 0.2478 ( 2855 PWs) bands (ev): -19.4519 -19.4517 -16.7808 -16.7781 -16.2937 -16.2909 -16.1665 -16.1649 -7.0614 -7.0612 -4.6971 -4.6937 -4.1503 -4.1474 -4.0646 -4.0622 -1.7378 -1.7375 -1.1788 -1.1766 -1.0539 -1.0525 -0.5125 -0.5036 -0.4245 -0.4166 1.0351 1.0385 1.1915 1.1947 2.2744 2.2750 10.4989 10.4993 11.1710 11.1714 12.6296 12.6305 14.3723 14.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064 0.1156 ( 2835 PWs) bands (ev): -19.6500 -19.6500 -16.3767 -16.3765 -16.2746 -16.2744 -16.1262 -16.1259 -7.9533 -7.9533 -4.5485 -4.5453 -4.4604 -4.4541 -4.3467 -4.3415 -1.4730 -1.4724 -1.2201 -1.2197 -0.7121 -0.7112 -0.4178 -0.4113 -0.3748 -0.3682 1.9655 1.9779 2.0359 2.0483 2.3072 2.3099 8.5276 8.5277 12.2251 12.2275 12.7428 12.7601 12.8559 12.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064 0.3139 ( 2850 PWs) bands (ev): -19.5485 -19.5483 -16.6092 -16.6061 -16.2808 -16.2778 -16.1358 -16.1338 -7.4856 -7.4854 -4.7597 -4.7585 -4.2368 -4.2301 -4.1309 -4.1251 -1.5264 -1.5246 -1.1462 -1.1441 -1.0017 -1.0011 -0.5537 -0.5498 -0.4292 -0.4242 1.5244 1.5291 1.7459 1.7500 2.1440 2.1468 9.2592 9.2596 11.9567 11.9588 13.2779 13.2933 13.4160 13.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064 0.5122 ( 2860 PWs) bands (ev): -19.4149 -19.4145 -16.8717 -16.8676 -16.2826 -16.2785 -16.1641 -16.1610 -6.7442 -6.7439 -5.2330 -5.2309 -3.9108 -3.9048 -3.8433 -3.8380 -1.6801 -1.6776 -1.4560 -1.4522 -0.9521 -0.9507 -0.6278 -0.6241 -0.4606 -0.4594 1.0650 1.0679 1.4352 1.4366 1.8107 1.8133 10.3930 10.3935 11.7496 11.7511 13.7511 13.7583 14.1690 14.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064 0.7104 ( 2855 PWs) bands (ev): -19.3577 -19.3572 -16.9748 -16.9706 -16.2812 -16.2767 -16.1781 -16.1748 -6.1747 -6.1722 -5.7095 -5.7042 -3.7528 -3.7507 -3.7282 -3.7256 -1.7596 -1.7590 -1.4979 -1.4944 -1.0919 -1.0901 -0.7528 -0.7480 -0.2345 -0.2334 0.8453 0.8472 1.3202 1.3218 1.6646 1.6658 11.1284 11.1287 11.5435 11.5453 13.8481 13.8518 14.3194 14.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064-0.4791 ( 2859 PWs) bands (ev): -19.4350 -19.4346 -16.8343 -16.8305 -16.2814 -16.2776 -16.1602 -16.1579 -6.8753 -6.8749 -5.1435 -5.1404 -3.9451 -3.9428 -3.8985 -3.8967 -1.6036 -1.6012 -1.4424 -1.4405 -0.9385 -0.9368 -0.5990 -0.5949 -0.5344 -0.5321 1.1619 1.1655 1.4688 1.4727 1.8578 1.8594 10.2063 10.2067 11.7616 11.7626 13.7137 13.7202 14.0694 14.0791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064-0.2809 ( 2847 PWs) bands (ev): -19.5700 -19.5699 -16.5633 -16.5606 -16.2791 -16.2765 -16.1325 -16.1313 -7.5877 -7.5875 -4.7108 -4.7073 -4.2829 -4.2787 -4.1773 -4.1739 -1.4888 -1.4872 -1.0935 -1.0917 -1.0464 -1.0437 -0.5263 -0.5253 -0.4087 -0.4068 1.6178 1.6244 1.7931 1.7999 2.1909 2.1929 9.1023 9.1025 11.9764 11.9793 13.2371 13.2401 13.2721 13.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0064-0.0826 ( 2834 PWs) bands (ev): -19.6587 -19.6587 -16.3549 -16.3537 -16.2744 -16.2732 -16.1274 -16.1269 -7.9920 -7.9920 -4.5441 -4.5413 -4.4656 -4.4599 -4.3671 -4.3620 -1.4754 -1.4749 -1.2319 -1.2316 -0.6575 -0.6569 -0.4230 -0.4178 -0.3670 -0.3617 2.0082 2.0187 2.0791 2.0894 2.3035 2.3066 8.4672 8.4673 12.2632 12.2659 12.6946 12.7115 12.8005 12.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732 0.2313 ( 2835 PWs) bands (ev): -19.5668 -19.5666 -16.5369 -16.5318 -16.2856 -16.2796 -16.1672 -16.1646 -7.5747 -7.5744 -4.6499 -4.6461 -4.2744 -4.2717 -4.2359 -4.2339 -1.3968 -1.3958 -1.1836 -1.1815 -1.0764 -1.0714 -0.5441 -0.5407 -0.3214 -0.3200 1.5055 1.5084 1.8197 1.8211 2.1872 2.1896 9.1402 9.1406 11.9942 11.9966 13.2155 13.2228 13.3969 13.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732 0.4295 ( 2842 PWs) bands (ev): -19.4518 -19.4513 -16.8019 -16.7963 -16.2850 -16.2784 -16.1559 -16.1542 -6.9854 -6.9852 -5.0226 -5.0190 -4.0071 -4.0014 -3.9733 -3.9677 -1.6124 -1.6079 -1.4501 -1.4417 -0.9423 -0.9407 -0.5542 -0.5460 -0.3944 -0.3911 1.0608 1.0651 1.5253 1.5291 1.9403 1.9426 10.1121 10.1129 11.7381 11.7395 13.7843 13.7901 13.8825 13.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732 0.6278 ( 2848 PWs) bands (ev): -19.3636 -19.3629 -16.9724 -16.9664 -16.2813 -16.2738 -16.1691 -16.1675 -6.2480 -6.2458 -5.6357 -5.6298 -3.8009 -3.7956 -3.7502 -3.7477 -1.8034 -1.7967 -1.5827 -1.5682 -0.9007 -0.8937 -0.7462 -0.7415 -0.2057 -0.2035 0.8561 0.8610 1.4075 1.4141 1.5430 1.5468 11.0856 11.0859 11.6206 11.6228 13.9315 13.9347 14.2057 14.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732 0.8261 ( 2846 PWs) bands (ev): -19.3838 -19.3831 -16.9351 -16.9291 -16.2824 -16.2752 -16.1652 -16.1636 -6.4915 -6.4909 -5.4168 -5.4125 -3.8470 -3.8408 -3.8044 -3.7999 -1.7689 -1.7633 -1.5469 -1.5345 -0.9273 -0.9233 -0.6517 -0.6448 -0.2848 -0.2808 0.8937 0.8992 1.4119 1.4179 1.6654 1.6685 10.8218 10.8225 11.6596 11.6611 13.8881 13.8917 14.1373 14.1426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732-0.3635 ( 2843 PWs) bands (ev): -19.4921 -19.4917 -16.7168 -16.7112 -16.2857 -16.2793 -16.1543 -16.1523 -7.2094 -7.2091 -4.8669 -4.8634 -4.1029 -4.0991 -4.0664 -4.0624 -1.5115 -1.5077 -1.3795 -1.3732 -0.9859 -0.9832 -0.5774 -0.5715 -0.3526 -0.3517 1.1898 1.1935 1.6168 1.6196 2.0565 2.0588 9.7509 9.7515 11.8008 11.8025 13.5894 13.5978 13.7648 13.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732-0.1652 ( 2838 PWs) bands (ev): -19.5954 -19.5953 -16.4521 -16.4472 -16.2852 -16.2793 -16.1858 -16.1828 -7.7049 -7.7047 -4.5890 -4.5852 -4.3325 -4.3293 -4.3006 -4.2989 -1.3678 -1.3672 -1.2466 -1.2463 -0.9266 -0.9246 -0.5170 -0.5147 -0.3471 -0.3460 1.6706 1.6733 1.9086 1.9095 2.1907 2.1931 8.9197 8.9200 12.1109 12.1133 13.0811 13.0876 13.2063 13.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1732 0.0330 ( 2824 PWs) bands (ev): -19.6259 -19.6259 -16.3111 -16.3066 -16.2840 -16.2785 -16.2549 -16.2517 -7.8396 -7.8396 -4.5481 -4.5469 -4.3775 -4.3766 -4.3651 -4.3648 -1.3410 -1.3408 -1.3285 -1.3282 -0.6567 -0.6563 -0.4886 -0.4881 -0.4620 -0.4618 1.9616 1.9644 2.0103 2.0109 2.0761 2.0785 8.6912 8.6912 12.2898 12.2906 12.9442 12.9466 12.9609 12.9632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400 0.3469 ( 2848 PWs) bands (ev): -19.4526 -19.4521 -16.7742 -16.7687 -16.2941 -16.2877 -16.1775 -16.1740 -7.0254 -7.0250 -4.8474 -4.8427 -4.1049 -4.1026 -4.0145 -4.0103 -1.6655 -1.6648 -1.2750 -1.2718 -1.1009 -1.0970 -0.4908 -0.4839 -0.3022 -0.2997 0.9850 0.9891 1.3132 1.3164 2.1266 2.1280 10.2477 10.2486 11.5353 11.5362 13.0835 13.0863 14.0904 14.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400 0.5452 ( 2849 PWs) bands (ev): -19.3887 -19.3880 -16.9198 -16.9131 -16.2875 -16.2795 -16.1679 -16.1654 -6.5739 -6.5733 -5.2778 -5.2728 -3.9054 -3.8993 -3.8518 -3.8463 -1.8533 -1.8507 -1.4345 -1.4248 -1.0205 -1.0179 -0.4764 -0.4669 -0.2250 -0.2157 0.8328 0.8418 1.1735 1.1805 1.8652 1.8670 11.0159 11.0165 11.4455 11.4476 13.1411 13.1424 14.3379 14.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400 0.7435 ( 2846 PWs) bands (ev): -19.3723 -19.3714 -16.9536 -16.9466 -16.2848 -16.2764 -16.1695 -16.1672 -6.3870 -6.3858 -5.4706 -5.4649 -3.8589 -3.8526 -3.7947 -3.7902 -1.8622 -1.8579 -1.5149 -1.5026 -0.9679 -0.9642 -0.5571 -0.5505 -0.1760 -0.1704 0.8363 0.8451 1.2172 1.2246 1.7044 1.7067 11.1129 11.1133 11.5679 11.5704 13.4016 13.4026 14.1861 14.1882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400 0.9417 ( 2853 PWs) bands (ev): -19.4177 -19.4170 -16.8572 -16.8509 -16.2912 -16.2839 -16.1687 -16.1659 -6.8089 -6.8085 -5.0430 -5.0385 -3.9835 -3.9795 -3.9446 -3.9394 -1.8015 -1.8001 -1.3396 -1.3334 -1.0555 -1.0543 -0.4170 -0.4073 -0.3016 -0.2933 0.8522 0.8572 1.2277 1.2309 2.0262 2.0277 10.6745 10.6754 11.4438 11.4451 13.0500 13.0521 14.2053 14.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400-0.2478 ( 2853 PWs) bands (ev): -19.4863 -19.4860 -16.6823 -16.6775 -16.2954 -16.2904 -16.1976 -16.1938 -7.1984 -7.1980 -4.7407 -4.7371 -4.1544 -4.1521 -4.1057 -4.1020 -1.4956 -1.4945 -1.2816 -1.2808 -1.1045 -1.1005 -0.5396 -0.5315 -0.3443 -0.3387 1.1493 1.1523 1.4516 1.4543 2.1373 2.1388 9.8496 9.8502 11.7240 11.7247 13.2970 13.2981 13.8115 13.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400-0.0496 ( 2840 PWs) bands (ev): -19.5268 -19.5266 -16.5379 -16.5336 -16.2967 -16.2917 -16.2559 -16.2510 -7.3777 -7.3775 -4.7236 -4.7213 -4.1919 -4.1891 -4.1616 -4.1587 -1.3824 -1.3819 -1.1482 -1.1460 -1.0948 -1.0910 -0.5828 -0.5807 -0.4601 -0.4589 1.4658 1.4683 1.6833 1.6850 1.9638 1.9655 9.4209 9.4212 12.0511 12.0520 13.5222 13.5274 13.5892 13.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3400 0.1487 ( 2846 PWs) bands (ev): -19.5125 -19.5123 -16.5960 -16.5919 -16.2948 -16.2930 -16.2276 -16.2239 -7.3174 -7.3171 -4.7145 -4.7114 -4.1876 -4.1860 -4.1442 -4.1416 -1.3526 -1.3515 -1.2516 -1.2510 -1.1324 -1.1315 -0.5643 -0.5613 -0.4020 -0.3992 1.3536 1.3572 1.5546 1.5583 2.0738 2.0753 9.5682 9.5686 11.9111 11.9119 13.5293 13.5393 13.6790 13.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940-0.2313 ( 2857 PWs) bands (ev): -19.4294 -19.4289 -16.8309 -16.8259 -16.2923 -16.2871 -16.1683 -16.1650 -6.8991 -6.8987 -4.9402 -4.9366 -4.0487 -4.0438 -3.9536 -3.9489 -1.7701 -1.7689 -1.3219 -1.3182 -1.0170 -1.0156 -0.4528 -0.4475 -0.3851 -0.3789 1.0211 1.0242 1.1446 1.1468 2.1065 2.1080 10.5702 10.5708 11.3879 11.3893 12.8647 12.8665 14.2788 14.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940-0.0330 ( 2846 PWs) bands (ev): -19.4324 -19.4318 -16.8408 -16.8350 -16.2848 -16.2780 -16.1580 -16.1562 -6.8673 -6.8671 -5.1066 -5.1031 -3.9612 -3.9560 -3.9289 -3.9239 -1.6702 -1.6660 -1.4706 -1.4618 -0.9338 -0.9323 -0.5472 -0.5375 -0.3967 -0.3913 1.0049 1.0093 1.4725 1.4762 1.8868 1.8891 10.3018 10.3026 11.7101 11.7115 13.7510 13.7557 13.9993 14.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940 0.1652 ( 2856 PWs) bands (ev): -19.4308 -19.4303 -16.8362 -16.8309 -16.2883 -16.2824 -16.1630 -16.1607 -6.8868 -6.8864 -5.0162 -5.0119 -3.9926 -3.9856 -3.9603 -3.9551 -1.7212 -1.7202 -1.3639 -1.3596 -1.0152 -1.0146 -0.4931 -0.4871 -0.3883 -0.3812 1.0370 1.0447 1.2363 1.2435 2.0452 2.0464 10.4510 10.4516 11.5144 11.5150 13.1149 13.1164 14.1950 14.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940 0.3635 ( 2857 PWs) bands (ev): -19.4263 -19.4259 -16.8133 -16.8089 -16.2970 -16.2943 -16.1900 -16.1863 -6.8990 -6.8984 -4.8597 -4.8553 -4.0826 -4.0801 -3.9768 -3.9730 -1.7824 -1.7819 -1.1963 -1.1950 -1.1001 -1.0951 -0.4882 -0.4709 -0.3562 -0.3417 0.9622 0.9648 1.1105 1.1122 2.1234 2.1240 10.8125 10.8129 11.1375 11.1385 12.7084 12.7100 14.4394 14.4409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940-0.8261 ( 2844 PWs) bands (ev): -19.4231 -19.4226 -16.7781 -16.7725 -16.3037 -16.2997 -16.2344 -16.2289 -6.8452 -6.8447 -4.9631 -4.9589 -4.0414 -4.0367 -3.9429 -3.9382 -1.6596 -1.6583 -1.3057 -1.3032 -1.0760 -1.0747 -0.5024 -0.4982 -0.3692 -0.3654 0.9978 1.0007 1.1987 1.2006 1.9257 1.9272 10.4736 10.4743 11.6281 11.6293 13.1414 13.1445 14.2712 14.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940-0.6278 ( 2851 PWs) bands (ev): -19.4227 -19.4222 -16.7703 -16.7642 -16.3051 -16.2986 -16.2452 -16.2389 -6.8285 -6.8279 -5.0058 -5.0018 -4.0041 -3.9995 -3.9499 -3.9445 -1.6153 -1.6143 -1.3768 -1.3732 -1.0139 -1.0108 -0.5597 -0.5466 -0.3588 -0.3500 0.9546 0.9593 1.3209 1.3252 1.8323 1.8344 10.4020 10.4027 11.7413 11.7421 13.4959 13.4990 14.0457 14.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4940-0.4295 ( 2846 PWs) bands (ev): -19.4250 -19.4245 -16.8015 -16.7969 -16.2992 -16.2980 -16.2044 -16.2002 -6.8861 -6.8856 -4.8685 -4.8641 -4.0908 -4.0869 -3.9626 -3.9582 -1.7559 -1.7551 -1.1795 -1.1765 -1.1392 -1.1363 -0.4714 -0.4620 -0.3649 -0.3565 1.0170 1.0202 1.0619 1.0653 2.0836 2.0845 10.7156 10.7161 11.2746 11.2757 12.7541 12.7558 14.4663 14.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272-0.1156 ( 2852 PWs) bands (ev): -19.5259 -19.5257 -16.6561 -16.6528 -16.2815 -16.2783 -16.1400 -16.1378 -7.3754 -7.3751 -4.8205 -4.8193 -4.1827 -4.1759 -4.0829 -4.0771 -1.5460 -1.5439 -1.2177 -1.2152 -0.9524 -0.9517 -0.5851 -0.5822 -0.4517 -0.4473 1.4436 1.4479 1.6886 1.6921 2.0913 2.0941 9.4317 9.4321 11.9160 11.9179 13.3886 13.4019 13.5398 13.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.0826 ( 2856 PWs) bands (ev): -19.5312 -19.5310 -16.6479 -16.6448 -16.2792 -16.2759 -16.1376 -16.1366 -7.3978 -7.3975 -4.8366 -4.8335 -4.1659 -4.1630 -4.0945 -4.0927 -1.5291 -1.5272 -1.1758 -1.1746 -0.9689 -0.9679 -0.6054 -0.6040 -0.4677 -0.4652 1.4858 1.4910 1.7337 1.7389 2.0661 2.0686 9.3873 9.3876 11.9291 11.9317 13.4114 13.4234 13.4983 13.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.2809 ( 2842 PWs) bands (ev): -19.4783 -19.4779 -16.7309 -16.7268 -16.2892 -16.2883 -16.1657 -16.1621 -7.1522 -7.1517 -4.7988 -4.7948 -4.1974 -4.1936 -4.0082 -4.0044 -1.5619 -1.5595 -1.3867 -1.3854 -0.9834 -0.9795 -0.5359 -0.5281 -0.3547 -0.3513 1.1823 1.1851 1.4248 1.4277 2.1080 2.1084 9.9135 9.9141 11.6490 11.6497 13.1765 13.1775 13.9510 13.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.4791 ( 2847 PWs) bands (ev): -19.4023 -19.4017 -16.8474 -16.8415 -16.2994 -16.2967 -16.2079 -16.2022 -6.7050 -6.7042 -5.0779 -5.0732 -4.0350 -4.0289 -3.8613 -3.8563 -1.7873 -1.7854 -1.3374 -1.3328 -1.0932 -1.0924 -0.3898 -0.3791 -0.3158 -0.3041 0.8953 0.9013 1.1265 1.1315 1.8844 1.8867 10.7923 10.7933 11.4762 11.4776 12.9704 12.9728 14.3311 14.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272-0.7104 ( 2863 PWs) bands (ev): -19.3615 -19.3607 -16.9083 -16.9017 -16.3008 -16.2953 -16.2340 -16.2265 -6.3216 -6.3200 -5.4413 -5.4352 -3.8827 -3.8761 -3.7811 -3.7772 -1.7990 -1.7952 -1.4537 -1.4427 -1.0371 -1.0329 -0.5735 -0.5664 -0.1606 -0.1548 0.8355 0.8449 1.0917 1.0989 1.6049 1.6078 11.1722 11.1726 11.6326 11.6352 13.3792 13.3805 13.8828 13.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272-0.5122 ( 2857 PWs) bands (ev): -19.3915 -19.3908 -16.8638 -16.8577 -16.2986 -16.2957 -16.2154 -16.2099 -6.6199 -6.6190 -5.1607 -5.1556 -3.9686 -3.9668 -3.8630 -3.8580 -1.7920 -1.7910 -1.3502 -1.3449 -1.0689 -1.0677 -0.5113 -0.4985 -0.2270 -0.2172 0.8601 0.8665 1.1263 1.1308 1.8231 1.8240 10.9300 10.9306 11.4571 11.4582 13.0316 13.0336 14.3539 14.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272-0.3139 ( 2847 PWs) bands (ev): -19.4658 -19.4654 -16.7502 -16.7458 -16.2917 -16.2908 -16.1722 -16.1680 -7.0889 -7.0883 -4.8140 -4.8102 -4.1913 -4.1860 -3.9830 -3.9785 -1.6220 -1.6197 -1.3723 -1.3703 -0.9919 -0.9884 -0.5003 -0.4935 -0.3468 -0.3451 1.1130 1.1163 1.3731 1.3765 2.0887 2.0900 10.0447 10.0454 11.6136 11.6141 13.1031 13.1051 14.0420 14.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604 0.1983 ( 2841 PWs) bands (ev): -19.5850 -19.5849 -16.5327 -16.5299 -16.2787 -16.2784 -16.1275 -16.1249 -7.6554 -7.6551 -4.6607 -4.6578 -4.3780 -4.3732 -4.1685 -4.1645 -1.5054 -1.5038 -1.1146 -1.1124 -1.0020 -0.9972 -0.4985 -0.4943 -0.3682 -0.3667 1.6374 1.6413 1.9602 1.9648 2.1253 2.1265 8.9844 8.9847 12.0336 12.0354 13.0290 13.0383 13.2289 13.2351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604 0.3965 ( 2860 PWs) bands (ev): -19.4710 -19.4706 -16.7478 -16.7433 -16.2875 -16.2867 -16.1671 -16.1624 -7.0914 -7.0908 -4.9238 -4.9211 -4.1421 -4.1351 -3.9512 -3.9456 -1.5907 -1.5858 -1.4127 -1.4072 -0.9399 -0.9380 -0.5261 -0.5188 -0.4078 -0.4046 1.1633 1.1669 1.6013 1.6079 1.8966 1.9019 9.8945 9.8952 11.8005 11.8017 13.4430 13.4498 13.8836 13.8903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1604 0.5948 ( 2850 PWs) bands (ev): -19.3677 -19.3670 -16.9314 -16.9262 -16.2887 -16.2869 -16.2006 -16.1945 -6.3474 -6.3461 -5.4978 -5.4931 -3.8603 -3.8537 -3.7410 -3.7374 -1.7504 -1.7434 -1.5292 -1.5162 -0.9924 -0.9852 -0.6938 -0.6894 -0.2295 -0.2257 0.8683 0.8728 1.3702 1.3776 1.5335 1.5416 10.9634 10.9640 11.6699 11.6720 13.6495 13.6548 14.1472 14.1555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128 0.2313 ( 2842 PWs) bands (ev): -19.5229 -19.5229 -16.6407 -16.6406 -16.2868 -16.2866 -16.1544 -16.1542 -7.3903 -7.3902 -4.6000 -4.5980 -4.2781 -4.2722 -4.1726 -4.1675 -1.4120 -1.4091 -1.2936 -1.2907 -1.1080 -1.1071 -0.4693 -0.4532 -0.4322 -0.4159 1.3632 1.3713 1.4705 1.4788 2.3123 2.3132 9.5484 9.5485 11.6908 11.6916 13.1378 13.1381 13.6742 13.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128 0.4295 ( 2856 PWs) bands (ev): -19.4425 -19.4421 -16.8063 -16.8018 -16.2920 -16.2874 -16.1647 -16.1617 -6.9806 -6.9803 -4.8677 -4.8646 -4.0855 -4.0800 -3.9885 -3.9837 -1.7359 -1.7346 -1.3185 -1.3151 -0.9898 -0.9884 -0.4900 -0.4871 -0.3901 -0.3857 1.0610 1.0637 1.1884 1.1905 2.1557 2.1571 10.4117 10.4123 11.4133 11.4145 12.8567 12.8584 14.2393 14.2460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128 0.6278 ( 2852 PWs) bands (ev): -19.3836 -19.3829 -16.9129 -16.9064 -16.2919 -16.2845 -16.1846 -16.1799 -6.5411 -6.5403 -5.2813 -5.2764 -3.9111 -3.9089 -3.8363 -3.8317 -1.8537 -1.8530 -1.3194 -1.3136 -1.1768 -1.1732 -0.3918 -0.3837 -0.2356 -0.2340 0.8538 0.8596 1.0470 1.0516 1.8780 1.8799 11.0566 11.0571 11.4726 11.4748 13.1158 13.1170 14.0579 14.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128 0.8261 ( 2857 PWs) bands (ev): -19.3968 -19.3962 -16.8898 -16.8838 -16.2915 -16.2848 -16.1799 -16.1760 -6.6600 -6.6594 -5.1694 -5.1647 -3.9283 -3.9262 -3.8894 -3.8854 -1.8316 -1.8313 -1.2959 -1.2914 -1.1445 -1.1424 -0.3961 -0.3888 -0.3140 -0.3099 0.8989 0.9045 1.0839 1.0883 1.9512 1.9524 10.9609 10.9613 11.3757 11.3775 13.0157 13.0174 14.1962 14.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128-0.3635 ( 2850 PWs) bands (ev): -19.4702 -19.4700 -16.7525 -16.7493 -16.2902 -16.2870 -16.1587 -16.1571 -7.1356 -7.1353 -4.7447 -4.7406 -4.1536 -4.1481 -4.0645 -4.0610 -1.6318 -1.6312 -1.2914 -1.2901 -1.0101 -1.0085 -0.5439 -0.5431 -0.3886 -0.3863 1.1693 1.1781 1.2658 1.2747 2.2393 2.2399 10.1021 10.1024 11.4624 11.4630 12.9030 12.9038 14.0773 14.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128-0.1652 ( 2843 PWs) bands (ev): -19.5436 -19.5435 -16.5939 -16.5919 -16.2865 -16.2842 -16.1578 -16.1567 -7.4797 -7.4796 -4.6034 -4.6019 -4.2837 -4.2768 -4.2134 -4.2067 -1.3675 -1.3642 -1.2483 -1.2444 -1.1410 -1.1400 -0.4790 -0.4710 -0.3910 -0.3831 1.4342 1.4396 1.5943 1.5997 2.2931 2.2945 9.3503 9.3506 11.8167 11.8175 13.2934 13.2996 13.5005 13.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0128 0.0330 ( 2839 PWs) bands (ev): -19.5658 -19.5656 -16.5394 -16.5345 -16.2856 -16.2798 -16.1667 -16.1642 -7.5708 -7.5706 -4.6473 -4.6432 -4.2782 -4.2742 -4.2335 -4.2303 -1.3903 -1.3894 -1.1851 -1.1833 -1.0858 -1.0812 -0.5422 -0.5393 -0.3226 -0.3217 1.5052 1.5084 1.8029 1.8051 2.1967 2.1989 9.1492 9.1495 11.9818 11.9842 13.2360 13.2417 13.3959 13.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796 0.3469 ( 2848 PWs) bands (ev): -19.4526 -19.4521 -16.7742 -16.7687 -16.2940 -16.2877 -16.1774 -16.1741 -7.0254 -7.0249 -4.8501 -4.8460 -4.0807 -4.0799 -4.0335 -4.0297 -1.6784 -1.6774 -1.2847 -1.2820 -1.0761 -1.0725 -0.4771 -0.4688 -0.3171 -0.3125 0.9633 0.9662 1.3354 1.3369 2.1236 2.1250 10.2390 10.2398 11.5532 11.5541 13.1121 13.1140 14.0207 14.0260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796 0.5452 ( 2849 PWs) bands (ev): -19.3887 -19.3880 -16.9198 -16.9131 -16.2875 -16.2795 -16.1678 -16.1654 -6.5739 -6.5733 -5.2779 -5.2730 -3.9035 -3.8973 -3.8534 -3.8478 -1.8549 -1.8523 -1.4344 -1.4248 -1.0187 -1.0163 -0.4750 -0.4656 -0.2262 -0.2169 0.8295 0.8381 1.1773 1.1838 1.8646 1.8663 11.0119 11.0123 11.4503 11.4525 13.1465 13.1480 14.3186 14.3197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796 0.7435 ( 2846 PWs) bands (ev): -19.3723 -19.3714 -16.9536 -16.9466 -16.2848 -16.2764 -16.1695 -16.1672 -6.3869 -6.3857 -5.4707 -5.4650 -3.8582 -3.8518 -3.7952 -3.7907 -1.8632 -1.8588 -1.5146 -1.5024 -0.9670 -0.9633 -0.5567 -0.5502 -0.1764 -0.1708 0.8346 0.8430 1.2196 1.2267 1.7038 1.7060 11.1109 11.1113 11.5701 11.5728 13.4083 13.4099 14.1698 14.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796 0.9417 ( 2853 PWs) bands (ev): -19.4177 -19.4170 -16.8572 -16.8509 -16.2912 -16.2839 -16.1687 -16.1658 -6.8090 -6.8086 -5.0418 -5.0371 -3.9983 -3.9948 -3.9318 -3.9269 -1.7932 -1.7920 -1.3370 -1.3304 -1.0681 -1.0657 -0.4327 -0.4214 -0.2885 -0.2787 0.8683 0.8750 1.2107 1.2157 2.0285 2.0300 10.6867 10.6877 11.4262 11.4271 13.0305 13.0321 14.2501 14.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796-0.2478 ( 2853 PWs) bands (ev): -19.4863 -19.4860 -16.6823 -16.6776 -16.2954 -16.2905 -16.1976 -16.1937 -7.1984 -7.1981 -4.7381 -4.7339 -4.1747 -4.1722 -4.0890 -4.0854 -1.4840 -1.4832 -1.2697 -1.2692 -1.1294 -1.1258 -0.5445 -0.5403 -0.3349 -0.3335 1.1663 1.1693 1.4342 1.4369 2.1399 2.1412 9.8532 9.8538 11.7130 11.7142 13.2653 13.2699 13.8794 13.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796-0.0496 ( 2840 PWs) bands (ev): -19.5268 -19.5266 -16.5380 -16.5336 -16.2967 -16.2917 -16.2558 -16.2510 -7.3777 -7.3775 -4.7238 -4.7216 -4.1878 -4.1843 -4.1660 -4.1624 -1.3827 -1.3822 -1.1566 -1.1542 -1.0858 -1.0820 -0.5828 -0.5790 -0.4620 -0.4594 1.4629 1.4660 1.6860 1.6896 1.9623 1.9646 9.4207 9.4210 12.0524 12.0531 13.5078 13.5196 13.6017 13.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1796 0.1487 ( 2846 PWs) bands (ev): -19.5125 -19.5123 -16.5960 -16.5919 -16.2948 -16.2929 -16.2276 -16.2240 -7.3174 -7.3171 -4.7150 -4.7120 -4.1813 -4.1800 -4.1496 -4.1471 -1.3534 -1.3521 -1.2593 -1.2580 -1.1244 -1.1224 -0.5638 -0.5591 -0.4042 -0.4002 1.3492 1.3530 1.5592 1.5633 2.0730 2.0746 9.5678 9.5682 11.9131 11.9138 13.5442 13.5530 13.6665 13.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464 0.4626 ( 2858 PWs) bands (ev): -19.3790 -19.3783 -16.9209 -16.9143 -16.2915 -16.2839 -16.1866 -16.1819 -6.4931 -6.4922 -5.3296 -5.3244 -3.8903 -3.8892 -3.8302 -3.8256 -1.8595 -1.8590 -1.3129 -1.3067 -1.1980 -1.1938 -0.3925 -0.3841 -0.2162 -0.2143 0.8300 0.8356 1.0519 1.0563 1.8476 1.8493 11.0750 11.0756 11.5209 11.5232 13.2135 13.2140 13.9465 13.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464 0.6608 ( 2843 PWs) bands (ev): -19.3571 -19.3563 -16.9839 -16.9778 -16.2811 -16.2736 -16.1709 -16.1690 -6.1210 -6.1163 -5.7549 -5.7464 -3.7870 -3.7819 -3.7340 -3.7325 -1.8187 -1.8121 -1.5860 -1.5714 -0.9068 -0.8993 -0.7608 -0.7587 -0.1761 -0.1752 0.8468 0.8513 1.3681 1.3723 1.5350 1.5365 11.1944 11.1948 11.5932 11.5960 13.8646 13.8674 14.2676 14.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464 0.8591 ( 2853 PWs) bands (ev): -19.3687 -19.3679 -16.9516 -16.9452 -16.2869 -16.2793 -16.1782 -16.1745 -6.3653 -6.3640 -5.4778 -5.4724 -3.8383 -3.8356 -3.7946 -3.7902 -1.8646 -1.8631 -1.4179 -1.4096 -1.1178 -1.1135 -0.4853 -0.4785 -0.2037 -0.2008 0.8784 0.8868 1.0643 1.0719 1.7800 1.7817 11.1611 11.1616 11.5461 11.5491 13.3003 13.3009 14.0754 14.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464 1.0574 ( 2854 PWs) bands (ev): -19.4043 -19.4036 -16.8382 -16.8315 -16.3007 -16.2931 -16.2161 -16.2098 -6.7067 -6.7060 -5.1032 -5.0982 -3.9841 -3.9794 -3.8988 -3.8934 -1.7541 -1.7531 -1.3227 -1.3183 -1.1222 -1.1188 -0.4384 -0.4271 -0.2438 -0.2357 0.8047 0.8098 1.2164 1.2195 1.8640 1.8661 10.6905 10.6915 11.6196 11.6207 13.4337 13.4347 13.8024 13.8051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464-0.1322 ( 2849 PWs) bands (ev): -19.4363 -19.4360 -16.7029 -16.6982 -16.3093 -16.3016 -16.2848 -16.2775 -6.8978 -6.8975 -4.9946 -4.9921 -3.9942 -3.9877 -3.9671 -3.9607 -1.4673 -1.4667 -1.3840 -1.3814 -0.9235 -0.9204 -0.6637 -0.6528 -0.5472 -0.5405 1.1430 1.1461 1.4799 1.4837 1.6727 1.6755 10.1543 10.1548 11.9334 11.9339 13.9424 13.9549 14.0703 14.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464 0.0661 ( 2850 PWs) bands (ev): -19.4417 -19.4416 -16.6726 -16.6700 -16.3104 -16.3035 -16.3023 -16.2959 -6.9253 -6.9251 -4.9921 -4.9908 -3.9844 -3.9792 -3.9748 -3.9697 -1.4916 -1.4910 -1.2631 -1.2624 -0.8722 -0.8696 -0.7169 -0.7067 -0.6673 -0.6601 1.2545 1.2565 1.5276 1.5314 1.5901 1.5934 10.0680 10.0683 12.0031 12.0033 14.0315 14.0444 14.0799 14.0915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3464 0.2643 ( 2852 PWs) bands (ev): -19.4168 -19.4162 -16.7911 -16.7846 -16.3044 -16.2967 -16.2374 -16.2304 -6.7883 -6.7877 -5.0396 -5.0351 -4.0032 -3.9975 -3.9280 -3.9222 -1.6537 -1.6522 -1.3747 -1.3702 -1.0449 -1.0421 -0.5136 -0.5019 -0.3190 -0.3109 0.8944 0.8991 1.3147 1.3182 1.8212 1.8234 10.4773 10.4782 11.7219 11.7228 13.6577 13.6585 13.8093 13.8121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875-0.1156 ( 2853 PWs) bands (ev): -19.3819 -19.3814 -16.9318 -16.9276 -16.2822 -16.2778 -16.1720 -16.1687 -6.4804 -6.4799 -5.4400 -5.4371 -3.8257 -3.8207 -3.7722 -3.7677 -1.7309 -1.7291 -1.4872 -1.4834 -1.0255 -1.0242 -0.6936 -0.6895 -0.3381 -0.3372 0.9401 0.9426 1.3685 1.3697 1.7265 1.7286 10.7602 10.7606 11.6752 11.6768 13.8074 13.8131 14.2889 14.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875 0.0826 ( 2851 PWs) bands (ev): -19.3825 -19.3820 -16.9346 -16.9308 -16.2798 -16.2756 -16.1686 -16.1665 -6.4772 -6.4765 -5.4616 -5.4585 -3.7983 -3.7939 -3.7813 -3.7772 -1.6844 -1.6821 -1.5111 -1.5067 -1.0144 -1.0120 -0.7459 -0.7415 -0.3650 -0.3637 0.9584 0.9608 1.4302 1.4330 1.6969 1.6982 10.7354 10.7358 11.6772 11.6779 13.9616 13.9672 14.3345 14.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875 0.2809 ( 2852 PWs) bands (ev): -19.3767 -19.3759 -16.9053 -16.8994 -16.2937 -16.2893 -16.2072 -16.2013 -6.4727 -6.4716 -5.3375 -5.3322 -3.8877 -3.8826 -3.8233 -3.8173 -1.7979 -1.7962 -1.4092 -1.4016 -1.0579 -1.0558 -0.5692 -0.5600 -0.2173 -0.2113 0.8935 0.9005 1.1178 1.1234 1.7385 1.7397 11.0250 11.0253 11.5462 11.5479 13.2389 13.2406 14.1602 14.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875 0.4791 ( 2851 PWs) bands (ev): -19.3691 -19.3684 -16.8557 -16.8494 -16.3097 -16.3067 -16.2666 -16.2609 -6.4321 -6.4311 -5.3045 -5.2998 -3.8873 -3.8854 -3.8232 -3.8190 -1.7331 -1.7315 -1.4064 -1.4011 -1.0439 -1.0418 -0.5640 -0.5544 -0.2901 -0.2837 0.8709 0.8787 1.1017 1.1092 1.6273 1.6292 11.0067 11.0070 11.6659 11.6677 13.2797 13.2823 14.4760 14.4782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875-0.7104 ( 2851 PWs) bands (ev): -19.3653 -19.3649 -16.8237 -16.8195 -16.3172 -16.3115 -16.3045 -16.2986 -6.3948 -6.3942 -5.3548 -5.3520 -3.8286 -3.8233 -3.8022 -3.7977 -1.5555 -1.5522 -1.5085 -1.5042 -0.9073 -0.9032 -0.7735 -0.7672 -0.4596 -0.4572 0.9101 0.9133 1.3396 1.3437 1.4288 1.4324 10.8377 10.8381 11.8180 11.8188 14.1153 14.1204 14.3030 14.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875-0.5122 ( 2850 PWs) bands (ev): -19.3681 -19.3674 -16.8477 -16.8417 -16.3120 -16.3094 -16.2754 -16.2698 -6.4239 -6.4230 -5.3121 -5.3077 -3.8883 -3.8840 -3.8073 -3.8036 -1.7067 -1.7042 -1.4021 -1.3988 -1.0697 -1.0683 -0.5141 -0.5088 -0.3793 -0.3752 0.9133 0.9173 1.1009 1.1032 1.6050 1.6072 10.9669 10.9674 11.7102 11.7118 13.3574 13.3604 14.4206 14.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4875-0.3139 ( 2852 PWs) bands (ev): -19.3754 -19.3746 -16.8977 -16.8915 -16.2982 -16.2937 -16.2154 -16.2088 -6.4718 -6.4708 -5.3111 -5.3059 -3.9318 -3.9252 -3.7973 -3.7930 -1.8112 -1.8082 -1.4028 -1.3938 -1.0898 -1.0852 -0.4879 -0.4805 -0.2163 -0.2085 0.8787 0.8879 1.0675 1.0747 1.7336 1.7365 11.0674 11.0680 11.5429 11.5452 13.1324 13.1352 14.1527 14.1580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 0.1983 ( 2865 PWs) bands (ev): -19.4372 -19.4368 -16.8160 -16.8118 -16.2836 -16.2831 -16.1738 -16.1697 -6.8885 -6.8879 -5.1033 -5.0995 -3.9963 -3.9951 -3.8973 -3.8937 -1.5432 -1.5393 -1.5216 -1.5139 -0.8933 -0.8876 -0.6610 -0.6477 -0.4407 -0.4348 1.1190 1.1213 1.5712 1.5720 1.7529 1.7538 10.1885 10.1891 11.7589 11.7598 13.6407 13.6454 14.0499 14.0559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 0.3965 ( 2844 PWs) bands (ev): -19.3882 -19.3874 -16.8575 -16.8509 -16.3015 -16.3010 -16.2271 -16.2213 -6.5821 -6.5811 -5.1863 -5.1811 -3.9900 -3.9885 -3.8376 -3.8328 -1.7882 -1.7873 -1.3446 -1.3409 -1.1247 -1.1220 -0.4178 -0.4070 -0.2193 -0.2112 0.7944 0.7991 1.1891 1.1922 1.7301 1.7318 10.8578 10.8588 11.5830 11.5838 13.1150 13.1172 14.3810 14.3859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3207 0.5948 ( 2849 PWs) bands (ev): -19.3471 -19.3463 -16.8935 -16.8869 -16.3108 -16.3091 -16.2723 -16.2658 -6.1639 -6.1614 -5.5458 -5.5392 -3.8576 -3.8521 -3.7479 -3.7455 -1.7640 -1.7605 -1.4500 -1.4412 -1.0767 -1.0720 -0.5474 -0.5429 -0.2373 -0.2339 0.8734 0.8805 1.0360 1.0409 1.4842 1.4878 11.2704 11.2707 11.6777 11.6807 13.3050 13.3078 14.2810 14.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540 0.1156 ( 2852 PWs) bands (ev): -19.5259 -19.5257 -16.6562 -16.6530 -16.2803 -16.2772 -16.1405 -16.1390 -7.3746 -7.3744 -4.8264 -4.8231 -4.1741 -4.1708 -4.0862 -4.0839 -1.5125 -1.5104 -1.2261 -1.2253 -0.9721 -0.9708 -0.5921 -0.5904 -0.4528 -0.4503 1.4614 1.4668 1.6785 1.6841 2.0895 2.0915 9.4377 9.4379 11.8896 11.8919 13.4291 13.4391 13.5334 13.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540 0.3139 ( 2847 PWs) bands (ev): -19.4658 -19.4654 -16.7503 -16.7459 -16.2911 -16.2906 -16.1724 -16.1684 -7.0886 -7.0880 -4.8169 -4.8128 -4.1858 -4.1817 -3.9860 -3.9819 -1.6150 -1.6131 -1.3717 -1.3705 -0.9936 -0.9896 -0.5132 -0.5048 -0.3434 -0.3395 1.1158 1.1186 1.3747 1.3773 2.0881 2.0888 10.0471 10.0478 11.6058 11.6062 13.1112 13.1126 14.0443 14.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540 0.5122 ( 2857 PWs) bands (ev): -19.3915 -19.3908 -16.8636 -16.8575 -16.3002 -16.2970 -16.2144 -16.2083 -6.6223 -6.6215 -5.1519 -5.1470 -3.9997 -3.9933 -3.8382 -3.8334 -1.7998 -1.7976 -1.3492 -1.3429 -1.1039 -1.1015 -0.4128 -0.4034 -0.2788 -0.2682 0.8805 0.8880 1.0902 1.0962 1.8290 1.8315 10.9226 10.9234 11.4786 11.4804 12.9926 12.9951 14.3063 14.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540 0.7104 ( 2863 PWs) bands (ev): -19.3615 -19.3607 -16.9084 -16.9017 -16.3006 -16.2951 -16.2342 -16.2268 -6.3208 -6.3192 -5.4429 -5.4367 -3.8765 -3.8700 -3.7870 -3.7826 -1.7980 -1.7944 -1.4552 -1.4444 -1.0258 -1.0224 -0.5894 -0.5818 -0.1553 -0.1497 0.8285 0.8379 1.1017 1.1092 1.6025 1.6051 11.1712 11.1715 11.6312 11.6338 13.3993 13.4000 13.8786 13.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540-0.4791 ( 2847 PWs) bands (ev): -19.4023 -19.4017 -16.8475 -16.8416 -16.2979 -16.2956 -16.2088 -16.2036 -6.7031 -6.7022 -5.0863 -5.0813 -4.0087 -4.0076 -3.8808 -3.8762 -1.7792 -1.7783 -1.3343 -1.3306 -1.0708 -1.0686 -0.4894 -0.4759 -0.2558 -0.2453 0.8838 0.8888 1.1526 1.1557 1.8800 1.8808 10.8005 10.8012 11.4547 11.4554 13.0019 13.0036 14.3630 14.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540-0.2809 ( 2842 PWs) bands (ev): -19.4783 -19.4779 -16.7308 -16.7267 -16.2901 -16.2888 -16.1653 -16.1613 -7.1528 -7.1523 -4.7933 -4.7901 -4.2070 -4.2010 -4.0033 -3.9985 -1.5807 -1.5776 -1.3827 -1.3797 -0.9784 -0.9754 -0.5171 -0.5115 -0.3586 -0.3572 1.1756 1.1793 1.4236 1.4276 2.1091 2.1106 9.9090 9.9096 11.6643 11.6650 13.1601 13.1629 13.9466 13.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1540-0.0826 ( 2856 PWs) bands (ev): -19.5312 -19.5310 -16.6478 -16.6445 -16.2801 -16.2767 -16.1373 -16.1355 -7.3983 -7.3981 -4.8323 -4.8308 -4.1724 -4.1660 -4.0928 -4.0872 -1.5533 -1.5514 -1.1730 -1.1710 -0.9508 -0.9499 -0.6020 -0.5988 -0.4664 -0.4621 1.4720 1.4761 1.7424 1.7449 2.0673 2.0704 9.3827 9.3831 11.9502 11.9526 13.3812 13.3956 13.5030 13.5165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0192-0.3469 ( 2856 PWs) bands (ev): -19.4516 -19.4516 -16.7821 -16.7821 -16.2927 -16.2927 -16.1624 -16.1624 -7.0729 -7.0729 -4.6344 -4.6344 -4.1759 -4.1759 -4.0795 -4.0795 -1.7633 -1.7633 -1.1629 -1.1629 -1.0020 -1.0020 -0.5196 -0.5196 -0.4732 -0.4732 1.0358 1.0358 1.1780 1.1780 2.3157 2.3157 10.6912 10.6912 10.9423 10.9423 12.5213 12.5213 14.4453 14.4454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0192-0.1487 ( 2849 PWs) bands (ev): -19.4524 -19.4520 -16.7759 -16.7710 -16.2941 -16.2885 -16.1747 -16.1717 -7.0345 -7.0342 -4.8132 -4.8087 -4.1141 -4.1114 -4.0263 -4.0224 -1.6824 -1.6818 -1.2475 -1.2444 -1.0986 -1.0953 -0.4963 -0.4895 -0.3275 -0.3239 1.0019 1.0060 1.2739 1.2773 2.1679 2.1691 10.2959 10.2966 11.4582 11.4591 12.9428 12.9450 14.1685 14.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0192 0.0496 ( 2851 PWs) bands (ev): -19.4528 -19.4523 -16.7717 -16.7654 -16.2940 -16.2865 -16.1815 -16.1775 -7.0120 -7.0115 -4.8961 -4.8917 -4.0800 -4.0793 -4.0080 -4.0039 -1.6522 -1.6511 -1.3181 -1.3150 -1.0850 -1.0804 -0.4747 -0.4665 -0.2778 -0.2752 0.9449 0.9484 1.3950 1.3970 2.0549 2.0568 10.1812 10.1822 11.6510 11.6520 13.4450 13.4483 13.8246 13.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0192 0.2478 ( 2855 PWs) bands (ev): -19.4519 -19.4517 -16.7808 -16.7781 -16.2938 -16.2908 -16.1664 -16.1650 -7.0614 -7.0611 -4.6991 -4.6963 -4.1354 -4.1326 -4.0760 -4.0747 -1.7427 -1.7422 -1.1888 -1.1868 -1.0374 -1.0362 -0.4962 -0.4806 -0.4481 -0.4334 1.0195 1.0208 1.2087 1.2093 2.2736 2.2742 10.4899 10.4903 11.1847 11.1853 12.6314 12.6324 14.3477 14.3489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475-0.2313 ( 2857 PWs) bands (ev): -19.4294 -19.4289 -16.8309 -16.8260 -16.2913 -16.2862 -16.1689 -16.1661 -6.8978 -6.8974 -4.9475 -4.9430 -4.0247 -4.0203 -3.9731 -3.9700 -1.7595 -1.7590 -1.2934 -1.2905 -1.0476 -1.0459 -0.4795 -0.4757 -0.3717 -0.3670 1.0255 1.0328 1.1470 1.1540 2.1045 2.1054 10.5848 10.5854 11.3585 11.3590 12.8892 12.8905 14.2635 14.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475-0.0330 ( 2846 PWs) bands (ev): -19.4324 -19.4318 -16.8408 -16.8351 -16.2845 -16.2778 -16.1581 -16.1565 -6.8670 -6.8668 -5.1077 -5.1039 -3.9633 -3.9562 -3.9287 -3.9222 -1.6604 -1.6561 -1.4717 -1.4628 -0.9440 -0.9428 -0.5451 -0.5351 -0.4004 -0.3938 1.0115 1.0166 1.4676 1.4725 1.8874 1.8897 10.3050 10.3057 11.7033 11.7044 13.7261 13.7293 14.0332 14.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475 0.1652 ( 2856 PWs) bands (ev): -19.4308 -19.4303 -16.8361 -16.8308 -16.2892 -16.2832 -16.1625 -16.1597 -6.8880 -6.8877 -5.0107 -5.0074 -4.0058 -4.0018 -3.9461 -3.9421 -1.7391 -1.7375 -1.3821 -1.3772 -0.9825 -0.9810 -0.4875 -0.4794 -0.3847 -0.3775 1.0149 1.0184 1.2508 1.2532 2.0463 2.0480 10.4378 10.4385 11.5428 11.5443 13.1000 13.1024 14.2136 14.2197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475 0.3635 ( 2857 PWs) bands (ev): -19.4263 -19.4259 -16.8133 -16.8088 -16.2977 -16.2947 -16.1897 -16.1857 -6.8996 -6.8991 -4.8539 -4.8496 -4.1035 -4.0986 -3.9623 -3.9577 -1.7818 -1.7810 -1.2063 -1.2037 -1.1017 -1.1008 -0.4345 -0.4277 -0.3874 -0.3816 1.0082 1.0119 1.0603 1.0632 2.1252 2.1263 10.8149 10.8155 11.1388 11.1397 12.6918 12.6933 14.4446 14.4496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475-0.8261 ( 2844 PWs) bands (ev): -19.4231 -19.4226 -16.7781 -16.7726 -16.3032 -16.2994 -16.2346 -16.2295 -6.8449 -6.8443 -4.9658 -4.9618 -4.0225 -4.0216 -3.9568 -3.9531 -1.6620 -1.6611 -1.3178 -1.3158 -1.0470 -1.0442 -0.5418 -0.5286 -0.3507 -0.3408 0.9717 0.9765 1.2238 1.2285 1.9227 1.9241 10.4692 10.4699 11.6329 11.6339 13.1691 13.1715 14.2479 14.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475-0.6278 ( 2851 PWs) bands (ev): -19.4227 -19.4222 -16.7702 -16.7642 -16.3055 -16.2989 -16.2450 -16.2384 -6.8288 -6.8282 -5.0039 -4.9997 -4.0195 -4.0139 -3.9369 -3.9316 -1.6140 -1.6122 -1.3681 -1.3642 -1.0377 -1.0356 -0.5283 -0.5191 -0.3747 -0.3681 0.9693 0.9730 1.3053 1.3077 1.8362 1.8381 10.4051 10.4059 11.7379 11.7389 13.4426 13.4471 14.1070 14.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1475-0.4295 ( 2846 PWs) bands (ev): -19.4250 -19.4245 -16.8016 -16.7970 -16.2989 -16.2979 -16.2045 -16.2005 -6.8859 -6.8854 -4.8704 -4.8661 -4.0829 -4.0802 -3.9680 -3.9640 -1.7567 -1.7561 -1.1904 -1.1887 -1.1220 -1.1177 -0.4905 -0.4762 -0.3552 -0.3431 0.9872 0.9911 1.0917 1.0955 2.0828 2.0836 10.7127 10.7132 11.2770 11.2781 12.7604 12.7621 14.4629 14.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143-0.1156 ( 2853 PWs) bands (ev): -19.3819 -19.3814 -16.9319 -16.9277 -16.2813 -16.2770 -16.1726 -16.1696 -6.4777 -6.4770 -5.4460 -5.4425 -3.8090 -3.8043 -3.7890 -3.7839 -1.7048 -1.7035 -1.4884 -1.4854 -1.0391 -1.0373 -0.6988 -0.6942 -0.3551 -0.3541 0.9636 0.9660 1.3630 1.3656 1.7223 1.7234 10.7672 10.7677 11.6655 11.6662 13.8117 13.8160 14.2774 14.2844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143 0.0826 ( 2851 PWs) bands (ev): -19.3825 -19.3820 -16.9346 -16.9307 -16.2805 -16.2762 -16.1682 -16.1657 -6.4792 -6.4788 -5.4571 -5.4546 -3.8100 -3.8053 -3.7698 -3.7654 -1.7089 -1.7070 -1.5056 -1.5008 -0.9994 -0.9973 -0.7472 -0.7430 -0.3509 -0.3502 0.9408 0.9432 1.4347 1.4358 1.7000 1.7019 10.7301 10.7305 11.6837 11.6851 13.9659 13.9728 14.3523 14.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143 0.2809 ( 2852 PWs) bands (ev): -19.3767 -19.3759 -16.9052 -16.8992 -16.2952 -16.2906 -16.2060 -16.1997 -6.4762 -6.4753 -5.3281 -5.3232 -3.9203 -3.9138 -3.7933 -3.7890 -1.8091 -1.8061 -1.4126 -1.4042 -1.0864 -1.0819 -0.5037 -0.4969 -0.2302 -0.2236 0.8990 0.9069 1.0887 1.0950 1.7466 1.7495 11.0172 11.0178 11.5670 11.5693 13.1888 13.1918 14.1437 14.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143 0.4791 ( 2851 PWs) bands (ev): -19.3691 -19.3684 -16.8557 -16.8494 -16.3105 -16.3073 -16.2662 -16.2600 -6.4331 -6.4321 -5.3018 -5.2971 -3.9061 -3.9010 -3.8070 -3.8031 -1.7356 -1.7332 -1.3915 -1.3863 -1.0848 -1.0827 -0.4891 -0.4822 -0.3381 -0.3314 0.9026 0.9084 1.0699 1.0739 1.6317 1.6341 11.0107 11.0112 11.6666 11.6685 13.2535 13.2564 14.3637 14.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143-0.7104 ( 2851 PWs) bands (ev): -19.3653 -19.3649 -16.8237 -16.8196 -16.3171 -16.3114 -16.3045 -16.2988 -6.3948 -6.3942 -5.3549 -5.3522 -3.8259 -3.8205 -3.8051 -3.8002 -1.5511 -1.5488 -1.5136 -1.5090 -0.8947 -0.8885 -0.7902 -0.7815 -0.4565 -0.4540 0.9091 0.9124 1.3418 1.3478 1.4258 1.4307 10.8375 10.8379 11.8180 11.8188 14.1170 14.1221 14.3213 14.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143-0.5122 ( 2850 PWs) bands (ev): -19.3681 -19.3674 -16.8477 -16.8417 -16.3114 -16.3091 -16.2757 -16.2705 -6.4234 -6.4225 -5.3135 -5.3092 -3.8749 -3.8742 -3.8183 -3.8146 -1.7046 -1.7027 -1.4133 -1.4095 -1.0414 -1.0394 -0.5709 -0.5625 -0.3426 -0.3374 0.8941 0.9004 1.1189 1.1252 1.6020 1.6039 10.9645 10.9649 11.7098 11.7115 13.3746 13.3773 14.5229 14.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.3143-0.3139 ( 2852 PWs) bands (ev): -19.3754 -19.3746 -16.8978 -16.8916 -16.2967 -16.2923 -16.2165 -16.2103 -6.4685 -6.4674 -5.3200 -5.3145 -3.8987 -3.8937 -3.8274 -3.8215 -1.8029 -1.8011 -1.4038 -1.3958 -1.0507 -1.0492 -0.5638 -0.5537 -0.1922 -0.1851 0.8581 0.8662 1.1079 1.1143 1.7253 1.7266 11.0722 11.0724 11.5246 11.5266 13.1843 13.1863 14.1816 14.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0003 ev ! total energy = -148.88660968 Ry Harris-Foulkes estimate = -148.88660968 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -110.59554775 Ry hartree contribution = 71.94322170 Ry xc contribution = -38.88924122 Ry ewald contribution = -71.34504241 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file AlPO4.save init_run : 15.80s CPU 25.54s WALL ( 1 calls) electrons : 967.30s CPU 980.32s WALL ( 1 calls) Called by init_run: wfcinit : 10.41s CPU 11.18s WALL ( 1 calls) potinit : 0.46s CPU 2.15s WALL ( 1 calls) Called by electrons: c_bands : 851.87s CPU 861.70s WALL ( 26 calls) sum_band : 110.20s CPU 111.98s WALL ( 26 calls) v_of_rho : 0.31s CPU 1.22s WALL ( 27 calls) v_h : 0.02s CPU 0.07s WALL ( 27 calls) v_xc : 0.28s CPU 0.90s WALL ( 27 calls) newd : 4.18s CPU 4.36s WALL ( 27 calls) mix_rho : 0.66s CPU 1.24s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.40s CPU 2.78s WALL ( 12402 calls) cegterg : 820.72s CPU 829.76s WALL ( 6084 calls) Called by sum_band: sum_band:bec : 10.45s CPU 12.98s WALL ( 6084 calls) addusdens : 1.62s CPU 1.61s WALL ( 26 calls) Called by *egterg: h_psi : 458.69s CPU 472.04s WALL ( 22793 calls) s_psi : 45.95s CPU 46.58s WALL ( 22793 calls) g_psi : 0.68s CPU 0.81s WALL ( 16475 calls) cdiaghg : 194.26s CPU 192.35s WALL ( 22559 calls) cegterg:over : 58.38s CPU 53.51s WALL ( 16475 calls) cegterg:upda : 5.40s CPU 10.75s WALL ( 16475 calls) cegterg:last : 2.44s CPU 4.58s WALL ( 6094 calls) Called by h_psi: h_psi:vloc : 360.47s CPU 371.66s WALL ( 22793 calls) h_psi:vnl : 97.81s CPU 99.29s WALL ( 22793 calls) add_vuspsi : 27.32s CPU 35.41s WALL ( 22793 calls) General routines calbec : 94.63s CPU 85.68s WALL ( 28877 calls) fft : 0.86s CPU 1.92s WALL ( 821 calls) ffts : 0.26s CPU 0.55s WALL ( 212 calls) fftw : 399.56s CPU 410.35s WALL ( 3206244 calls) interpolate : 0.47s CPU 0.78s WALL ( 212 calls) Parallel routines fft_scatter : 281.58s CPU 284.50s WALL ( 3207277 calls) PWSCF : 16m44.39s CPU 17m42.89s WALL This run was terminated on: 19:34:30 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=