Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:16 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 38 12 1043 771 132 Max 48 39 13 1047 781 135 Sum 1709 1399 433 37609 27943 4833 bravais-lattice index = 14 lattice parameter (alat) = 10.2801 a.u. unit-cell volume = 376.0194 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.280109 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.784019 celldm(5)= 0.784019 celldm(6)= 0.784019 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.784019 0.620737 0.000000 ) a(3) = ( 0.784019 0.272794 0.557583 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.263044 -0.788166 ) b(2) = ( 0.000000 1.610987 -0.788166 ) b(3) = ( 0.000000 0.000000 1.793456 ) PseudoPot. # 1 for O read from file: /users/gautes/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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2241821), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4483641), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6725462), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.8967282), wk = 0.0019531 k( 6) = ( 0.0000000 0.2013734 -0.0985208), wk = 0.0039062 k( 7) = ( 0.0000000 0.2013734 0.1256613), wk = 0.0039062 k( 8) = ( 0.0000000 0.2013734 0.3498433), wk = 0.0039062 k( 9) = ( 0.0000000 0.2013734 0.5740254), wk = 0.0039062 k( 10) = ( 0.0000000 0.2013734 -0.9952490), wk = 0.0039062 k( 11) = ( 0.0000000 0.2013734 -0.7710670), wk = 0.0039062 k( 12) = ( 0.0000000 0.2013734 -0.5468849), wk = 0.0039062 k( 13) = ( 0.0000000 0.2013734 -0.3227028), wk = 0.0039062 k( 14) = ( 0.0000000 0.4027468 -0.1970416), wk = 0.0039062 k( 15) = ( 0.0000000 0.4027468 0.0271405), wk = 0.0039062 k( 16) = ( 0.0000000 0.4027468 0.2513226), wk = 0.0039062 k( 17) = ( 0.0000000 0.4027468 0.4755046), wk = 0.0039062 k( 18) = ( 0.0000000 0.4027468 -1.0937698), wk = 0.0039062 k( 19) = ( 0.0000000 0.4027468 -0.8695877), wk = 0.0039062 k( 20) = ( 0.0000000 0.4027468 -0.6454057), wk = 0.0039062 k( 21) = ( 0.0000000 0.4027468 -0.4212236), wk = 0.0039062 k( 22) = ( 0.0000000 0.6041202 -0.2955623), wk = 0.0039062 k( 23) = ( 0.0000000 0.6041202 -0.0713803), wk = 0.0039062 k( 24) = ( 0.0000000 0.6041202 0.1528018), wk = 0.0039062 k( 25) = ( 0.0000000 0.6041202 0.3769838), wk = 0.0039062 k( 26) = ( 0.0000000 0.6041202 -1.1922906), wk = 0.0039062 k( 27) = ( 0.0000000 0.6041202 -0.9681085), wk = 0.0039062 k( 28) = ( 0.0000000 0.6041202 -0.7439265), wk = 0.0039062 k( 29) = ( 0.0000000 0.6041202 -0.5197444), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8054937 0.3940831), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8054937 0.6182652), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8054937 0.8424472), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8054937 1.0666293), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8054937 -0.5026451), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1578805 -0.0985208), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1578805 0.1256613), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1578805 0.3498433), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1578805 0.5740254), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1578805 -0.9952490), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1578805 -0.7710670), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1578805 -0.5468849), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1578805 -0.3227028), wk = 0.0039062 k( 43) = ( 0.1250000 0.0434929 -0.1970416), wk = 0.0039062 k( 44) = ( 0.1250000 0.0434929 0.0271405), wk = 0.0039062 k( 45) = ( 0.1250000 0.0434929 0.2513226), wk = 0.0039062 k( 46) = ( 0.1250000 0.0434929 0.4755046), wk = 0.0039062 k( 47) = ( 0.1250000 0.0434929 -1.0937698), wk = 0.0039062 k( 48) = ( 0.1250000 0.0434929 -0.8695877), wk = 0.0039062 k( 49) = ( 0.1250000 0.0434929 -0.6454057), wk = 0.0039062 k( 50) = ( 0.1250000 0.0434929 -0.4212236), wk = 0.0039062 k( 51) = ( 0.1250000 0.2448663 -0.2955623), wk = 0.0039062 k( 52) = ( 0.1250000 0.2448663 -0.0713803), wk = 0.0039062 k( 53) = ( 0.1250000 0.2448663 0.1528018), wk = 0.0039062 k( 54) = ( 0.1250000 0.2448663 0.3769838), wk = 0.0039062 k( 55) = ( 0.1250000 0.2448663 -1.1922906), wk = 0.0039062 k( 56) = ( 0.1250000 0.2448663 -0.9681085), wk = 0.0039062 k( 57) = ( 0.1250000 0.2448663 -0.7439265), wk = 0.0039062 k( 58) = ( 0.1250000 0.2448663 -0.5197444), wk = 0.0039062 k( 59) = ( 0.1250000 0.4462397 -0.3940831), wk = 0.0039062 k( 60) = ( 0.1250000 0.4462397 -0.1699011), wk = 0.0039062 k( 61) = ( 0.1250000 0.4462397 0.0542810), wk = 0.0039062 k( 62) = ( 0.1250000 0.4462397 0.2784631), wk = 0.0039062 k( 63) = ( 0.1250000 0.4462397 -1.2908114), wk = 0.0039062 k( 64) = ( 0.1250000 0.4462397 -1.0666293), wk = 0.0039062 k( 65) = ( 0.1250000 0.4462397 -0.8424472), wk = 0.0039062 k( 66) = ( 0.1250000 0.4462397 -0.6182652), wk = 0.0039062 k( 67) = ( 0.1250000 -0.9633742 0.2955623), wk = 0.0039062 k( 68) = ( 0.1250000 -0.9633742 0.5197444), wk = 0.0039062 k( 69) = ( 0.1250000 -0.9633742 0.7439265), wk = 0.0039062 k( 70) = ( 0.1250000 -0.9633742 0.9681085), wk = 0.0039062 k( 71) = ( 0.1250000 -0.9633742 -0.6011659), wk = 0.0039062 k( 72) = ( 0.1250000 -0.9633742 -0.3769838), wk = 0.0039062 k( 73) = ( 0.1250000 -0.9633742 -0.1528018), wk = 0.0039062 k( 74) = ( 0.1250000 -0.9633742 0.0713803), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7620007 0.1970416), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7620007 0.4212236), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7620007 0.6454057), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7620007 0.8695877), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7620007 -0.6996867), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7620007 -0.4755046), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7620007 -0.2513226), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7620007 -0.0271405), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5606273 0.0985208), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5606273 0.3227028), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5606273 0.5468849), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5606273 0.7710670), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5606273 -0.7982075), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5606273 -0.5740254), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5606273 -0.3498433), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5606273 -0.1256613), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3592539 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3592539 0.2241821), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3592539 0.4483641), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3592539 0.6725462), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3592539 -0.8967282), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3592539 -0.6725462), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3592539 -0.4483641), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3592539 -0.2241821), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3157610 -0.1970416), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3157610 0.0271405), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3157610 0.2513226), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3157610 0.4755046), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3157610 -1.0937698), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3157610 -0.8695877), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3157610 -0.6454057), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3157610 -0.4212236), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1143876 -0.2955623), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1143876 -0.0713803), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1143876 0.1528018), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1143876 0.3769838), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1143876 -1.1922906), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1143876 -0.9681085), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1143876 -0.7439265), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1143876 -0.5197444), wk = 0.0039062 k( 115) = ( 0.2500000 0.0869858 -0.3940831), wk = 0.0039062 k( 116) = ( 0.2500000 0.0869858 -0.1699011), wk = 0.0039062 k( 117) = ( 0.2500000 0.0869858 0.0542810), wk = 0.0039062 k( 118) = ( 0.2500000 0.0869858 0.2784631), wk = 0.0039062 k( 119) = ( 0.2500000 0.0869858 -1.2908114), wk = 0.0039062 k( 120) = ( 0.2500000 0.0869858 -1.0666293), wk = 0.0039062 k( 121) = ( 0.2500000 0.0869858 -0.8424472), wk = 0.0039062 k( 122) = ( 0.2500000 0.0869858 -0.6182652), wk = 0.0039062 k( 123) = ( 0.2500000 0.2883592 -0.4926039), wk = 0.0039062 k( 124) = ( 0.2500000 0.2883592 -0.2684218), wk = 0.0039062 k( 125) = ( 0.2500000 0.2883592 -0.0442398), wk = 0.0039062 k( 126) = ( 0.2500000 0.2883592 0.1799423), wk = 0.0039062 k( 127) = ( 0.2500000 0.2883592 -1.3893321), wk = 0.0039062 k( 128) = ( 0.2500000 0.2883592 -1.1651501), wk = 0.0039062 k( 129) = ( 0.2500000 0.2883592 -0.9409680), wk = 0.0039062 k( 130) = ( 0.2500000 0.2883592 -0.7167860), wk = 0.0039062 k( 131) = ( 0.2500000 -1.1212547 0.1970416), wk = 0.0039062 k( 132) = ( 0.2500000 -1.1212547 0.4212236), wk = 0.0039062 k( 133) = ( 0.2500000 -1.1212547 0.6454057), wk = 0.0039062 k( 134) = ( 0.2500000 -1.1212547 0.8695877), wk = 0.0039062 k( 135) = ( 0.2500000 -1.1212547 -0.6996867), wk = 0.0039062 k( 136) = ( 0.2500000 -1.1212547 -0.4755046), wk = 0.0039062 k( 137) = ( 0.2500000 -1.1212547 -0.2513226), wk = 0.0039062 k( 138) = ( 0.2500000 -1.1212547 -0.0271405), wk = 0.0039062 k( 139) = ( 0.2500000 -0.9198812 0.0985208), wk = 0.0039062 k( 140) = ( 0.2500000 -0.9198812 0.3227028), wk = 0.0039062 k( 141) = ( 0.2500000 -0.9198812 0.5468849), wk = 0.0039062 k( 142) = ( 0.2500000 -0.9198812 0.7710670), wk = 0.0039062 k( 143) = ( 0.2500000 -0.9198812 -0.7982075), wk = 0.0039062 k( 144) = ( 0.2500000 -0.9198812 -0.5740254), wk = 0.0039062 k( 145) = ( 0.2500000 -0.9198812 -0.3498433), wk = 0.0039062 k( 146) = ( 0.2500000 -0.9198812 -0.1256613), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7185078 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7185078 0.2241821), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7185078 0.4483641), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7185078 0.6725462), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7185078 -0.8967282), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7185078 -0.6725462), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7185078 -0.4483641), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7185078 -0.2241821), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5171344 -0.0985208), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5171344 0.1256613), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5171344 0.3498433), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5171344 0.5740254), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5171344 -0.9952490), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5171344 -0.7710670), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5171344 -0.5468849), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5171344 -0.3227028), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4736415 -0.2955623), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4736415 -0.0713803), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4736415 0.1528018), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4736415 0.3769838), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4736415 -1.1922906), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4736415 -0.9681085), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4736415 -0.7439265), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4736415 -0.5197444), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2722681 -0.3940831), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2722681 -0.1699011), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2722681 0.0542810), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2722681 0.2784631), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2722681 -1.2908114), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2722681 -1.0666293), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2722681 -0.8424472), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2722681 -0.6182652), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0708947 -0.4926039), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0708947 -0.2684218), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0708947 -0.0442398), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0708947 0.1799423), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0708947 -1.3893321), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0708947 -1.1651501), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0708947 -0.9409680), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0708947 -0.7167860), wk = 0.0039062 k( 187) = ( 0.3750000 0.1304787 -0.5911247), wk = 0.0039062 k( 188) = ( 0.3750000 0.1304787 -0.3669426), wk = 0.0039062 k( 189) = ( 0.3750000 0.1304787 -0.1427606), wk = 0.0039062 k( 190) = ( 0.3750000 0.1304787 0.0814215), wk = 0.0039062 k( 191) = ( 0.3750000 0.1304787 -1.4878529), wk = 0.0039062 k( 192) = ( 0.3750000 0.1304787 -1.2636708), wk = 0.0039062 k( 193) = ( 0.3750000 0.1304787 -1.0394888), wk = 0.0039062 k( 194) = ( 0.3750000 0.1304787 -0.8153067), wk = 0.0039062 k( 195) = ( 0.3750000 -1.2791351 0.0985208), wk = 0.0039062 k( 196) = ( 0.3750000 -1.2791351 0.3227028), wk = 0.0039062 k( 197) = ( 0.3750000 -1.2791351 0.5468849), wk = 0.0039062 k( 198) = ( 0.3750000 -1.2791351 0.7710670), wk = 0.0039062 k( 199) = ( 0.3750000 -1.2791351 -0.7982075), wk = 0.0039062 k( 200) = ( 0.3750000 -1.2791351 -0.5740254), wk = 0.0039062 k( 201) = ( 0.3750000 -1.2791351 -0.3498433), wk = 0.0039062 k( 202) = ( 0.3750000 -1.2791351 -0.1256613), wk = 0.0039062 k( 203) = ( 0.3750000 -1.0777617 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.0777617 0.2241821), wk = 0.0039062 k( 205) = ( 0.3750000 -1.0777617 0.4483641), wk = 0.0039062 k( 206) = ( 0.3750000 -1.0777617 0.6725462), wk = 0.0039062 k( 207) = ( 0.3750000 -1.0777617 -0.8967282), wk = 0.0039062 k( 208) = ( 0.3750000 -1.0777617 -0.6725462), wk = 0.0039062 k( 209) = ( 0.3750000 -1.0777617 -0.4483641), wk = 0.0039062 k( 210) = ( 0.3750000 -1.0777617 -0.2241821), wk = 0.0039062 k( 211) = ( 0.3750000 -0.8763883 -0.0985208), wk = 0.0039062 k( 212) = ( 0.3750000 -0.8763883 0.1256613), wk = 0.0039062 k( 213) = ( 0.3750000 -0.8763883 0.3498433), wk = 0.0039062 k( 214) = ( 0.3750000 -0.8763883 0.5740254), wk = 0.0039062 k( 215) = ( 0.3750000 -0.8763883 -0.9952490), wk = 0.0039062 k( 216) = ( 0.3750000 -0.8763883 -0.7710670), wk = 0.0039062 k( 217) = ( 0.3750000 -0.8763883 -0.5468849), wk = 0.0039062 k( 218) = ( 0.3750000 -0.8763883 -0.3227028), wk = 0.0039062 k( 219) = ( 0.3750000 -0.6750149 -0.1970416), wk = 0.0039062 k( 220) = ( 0.3750000 -0.6750149 0.0271405), wk = 0.0039062 k( 221) = ( 0.3750000 -0.6750149 0.2513226), wk = 0.0039062 k( 222) = ( 0.3750000 -0.6750149 0.4755046), wk = 0.0039062 k( 223) = ( 0.3750000 -0.6750149 -1.0937698), wk = 0.0039062 k( 224) = ( 0.3750000 -0.6750149 -0.8695877), wk = 0.0039062 k( 225) = ( 0.3750000 -0.6750149 -0.6454057), wk = 0.0039062 k( 226) = ( 0.3750000 -0.6750149 -0.4212236), wk = 0.0039062 k( 227) = ( -0.5000000 0.6315220 0.3940831), wk = 0.0019531 k( 228) = ( -0.5000000 0.6315220 0.6182652), wk = 0.0039062 k( 229) = ( -0.5000000 0.6315220 0.8424472), wk = 0.0039062 k( 230) = ( -0.5000000 0.6315220 1.0666293), wk = 0.0039062 k( 231) = ( -0.5000000 0.6315220 -0.5026451), wk = 0.0019531 k( 232) = ( -0.5000000 0.8328954 0.2955623), wk = 0.0039062 k( 233) = ( -0.5000000 0.8328954 0.5197444), wk = 0.0039062 k( 234) = ( -0.5000000 0.8328954 0.7439265), wk = 0.0039062 k( 235) = ( -0.5000000 0.8328954 0.9681085), wk = 0.0039062 k( 236) = ( -0.5000000 0.8328954 -0.6011659), wk = 0.0039062 k( 237) = ( -0.5000000 0.8328954 -0.3769838), wk = 0.0039062 k( 238) = ( -0.5000000 0.8328954 -0.1528018), wk = 0.0039062 k( 239) = ( -0.5000000 0.8328954 0.0713803), wk = 0.0039062 k( 240) = ( -0.5000000 1.0342688 0.1970416), wk = 0.0039062 k( 241) = ( -0.5000000 1.0342688 0.4212236), wk = 0.0039062 k( 242) = ( -0.5000000 1.0342688 0.6454057), wk = 0.0039062 k( 243) = ( -0.5000000 1.0342688 0.8695877), wk = 0.0039062 k( 244) = ( -0.5000000 1.0342688 -0.6996867), wk = 0.0039062 k( 245) = ( -0.5000000 1.0342688 -0.4755046), wk = 0.0039062 k( 246) = ( -0.5000000 1.0342688 -0.2513226), wk = 0.0039062 k( 247) = ( -0.5000000 1.0342688 -0.0271405), wk = 0.0039062 k( 248) = ( -0.5000000 1.2356422 0.0985208), wk = 0.0039062 k( 249) = ( -0.5000000 1.2356422 0.3227028), wk = 0.0039062 k( 250) = ( -0.5000000 1.2356422 0.5468849), wk = 0.0039062 k( 251) = ( -0.5000000 1.2356422 0.7710670), wk = 0.0039062 k( 252) = ( -0.5000000 1.2356422 -0.7982075), wk = 0.0039062 k( 253) = ( -0.5000000 1.2356422 -0.5740254), wk = 0.0039062 k( 254) = ( -0.5000000 1.2356422 -0.3498433), wk = 0.0039062 k( 255) = ( -0.5000000 1.2356422 -0.1256613), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1739717 0.7881662), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1739717 1.0123483), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1739717 1.2365303), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1739717 1.4607124), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1739717 -0.1085620), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 37609 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27943 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 226, 32) NL pseudopotentials 0.10 Mb ( 113, 56) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1044) G-vector shells 0.01 Mb ( 872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 226, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 23.99366, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 51.5 secs total energy = -162.42078043 Ry Harris-Foulkes estimate = -162.95917166 Ry estimated scf accuracy < 0.75123420 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 3.1 total cpu time spent up to now is 87.4 secs total energy = -162.48721774 Ry Harris-Foulkes estimate = -162.94469489 Ry estimated scf accuracy < 0.98581110 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 2.0 total cpu time spent up to now is 114.9 secs total energy = -162.69030767 Ry Harris-Foulkes estimate = -162.74998956 Ry estimated scf accuracy < 0.14451039 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 2.7 total cpu time spent up to now is 142.4 secs total energy = -162.71711088 Ry Harris-Foulkes estimate = -162.71994659 Ry estimated scf accuracy < 0.00596922 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 3.2 total cpu time spent up to now is 181.3 secs total energy = -162.72042107 Ry Harris-Foulkes estimate = -162.72075723 Ry estimated scf accuracy < 0.00076062 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 2.9 total cpu time spent up to now is 211.9 secs total energy = -162.72052717 Ry Harris-Foulkes estimate = -162.72054302 Ry estimated scf accuracy < 0.00003635 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.9 total cpu time spent up to now is 240.9 secs total energy = -162.72053663 Ry Harris-Foulkes estimate = -162.72053771 Ry estimated scf accuracy < 0.00000312 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 270.4 secs total energy = -162.72053744 Ry Harris-Foulkes estimate = -162.72053763 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 303.2 secs total energy = -162.72053763 Ry Harris-Foulkes estimate = -162.72053767 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 326.8 secs total energy = -162.72053763 Ry Harris-Foulkes estimate = -162.72053764 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 359.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3493 PWs) bands (ev): -47.8014 -47.8014 -21.1056 -21.1056 -19.8304 -19.8304 -19.6579 -19.6579 -19.6480 -19.6480 -14.1765 -14.1765 -5.9079 -5.9079 -3.6404 -3.6404 -3.6238 -3.6238 -1.7434 -1.7434 1.4691 1.4691 1.4836 1.4836 5.7773 5.7773 9.7156 9.7156 9.7311 9.7311 11.1911 11.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2242 ( 3471 PWs) bands (ev): -47.8010 -47.8010 -21.0969 -21.0953 -19.8418 -19.8234 -19.6708 -19.6572 -19.6475 -19.6442 -14.1570 -14.1568 -5.8672 -5.8666 -3.7869 -3.7857 -3.6600 -3.6599 -1.7201 -1.7195 1.2999 1.2999 1.4400 1.4400 6.1949 6.1953 9.2984 9.2985 9.6921 9.6921 11.4690 11.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4484 ( 3490 PWs) bands (ev): -47.8001 -47.8001 -21.0741 -21.0717 -19.8513 -19.8247 -19.6820 -19.6631 -19.6506 -19.6451 -14.1088 -14.1085 -5.7661 -5.7650 -4.1374 -4.1355 -3.7280 -3.7279 -1.6601 -1.6593 0.9272 0.9272 1.3530 1.3530 7.2357 7.2365 8.5739 8.5744 9.6189 9.6190 12.0495 12.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6725 ( 3495 PWs) bands (ev): -47.7992 -47.7992 -21.0506 -21.0489 -19.8527 -19.8335 -19.6833 -19.6680 -19.6564 -19.6541 -14.0590 -14.0588 -5.6583 -5.6572 -4.4681 -4.4665 -3.7944 -3.7944 -1.5952 -1.5947 0.6065 0.6066 1.2692 1.2692 7.9013 7.9015 8.5797 8.5817 9.5489 9.5489 11.5471 11.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8967 ( 3504 PWs) bands (ev): -47.7988 -47.7988 -21.0402 -21.0402 -19.8452 -19.8452 -19.6750 -19.6750 -19.6603 -19.6603 -14.0378 -14.0378 -5.6094 -5.6094 -4.6020 -4.6020 -3.8216 -3.8216 -1.5668 -1.5668 0.4856 0.4856 1.2353 1.2353 7.7140 7.7140 9.2710 9.2710 9.5207 9.5207 11.0073 11.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014-0.0985 ( 3471 PWs) bands (ev): -47.8010 -47.8010 -21.0969 -21.0953 -19.8418 -19.8234 -19.6708 -19.6572 -19.6475 -19.6442 -14.1570 -14.1568 -5.8672 -5.8666 -3.7869 -3.7857 -3.6600 -3.6599 -1.7201 -1.7195 1.2999 1.2999 1.4400 1.4400 6.1949 6.1953 9.2984 9.2985 9.6921 9.6921 11.4690 11.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014 0.1257 ( 3475 PWs) bands (ev): -47.8010 -47.8010 -21.0970 -21.0954 -19.8417 -19.8232 -19.6707 -19.6570 -19.6475 -19.6441 -14.1583 -14.1582 -5.8572 -5.8567 -3.7850 -3.7837 -3.6640 -3.6639 -1.7381 -1.7375 1.2872 1.2872 1.4626 1.4626 6.2254 6.2258 9.3398 9.3399 9.6151 9.6151 11.3168 11.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014 0.3498 ( 3485 PWs) bands (ev): -47.8003 -47.8003 -21.0808 -21.0784 -19.8496 -19.8232 -19.6797 -19.6617 -19.6509 -19.6423 -14.1249 -14.1246 -5.7798 -5.7788 -4.0186 -4.0169 -3.7302 -3.7300 -1.7081 -1.7074 1.0355 1.0355 1.3818 1.3820 6.9911 6.9917 8.8182 8.8186 9.5301 9.5307 11.6817 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014 0.5740 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0571 -21.0546 -19.8550 -19.8288 -19.6848 -19.6681 -19.6583 -19.6453 -14.0750 -14.0747 -5.6757 -5.6746 -4.3217 -4.3201 -3.8318 -3.8315 -1.6445 -1.6440 0.7483 0.7484 1.2330 1.2332 8.0744 8.0755 8.3777 8.3803 9.4213 9.4220 11.8826 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014-0.9952 ( 3495 PWs) bands (ev): -47.7988 -47.7988 -21.0398 -21.0380 -19.8545 -19.8370 -19.6819 -19.6725 -19.6676 -19.6509 -14.0379 -14.0377 -5.6049 -5.6044 -4.5256 -4.5251 -3.9033 -3.9030 -1.5814 -1.5809 0.5594 0.5596 1.1249 1.1251 7.8537 7.8541 9.3211 9.3222 9.4388 9.4405 11.1528 11.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014-0.7711 ( 3493 PWs) bands (ev): -47.7988 -47.7988 -21.0397 -21.0380 -19.8544 -19.8372 -19.6817 -19.6722 -19.6682 -19.6512 -14.0366 -14.0364 -5.6178 -5.6168 -4.5212 -4.5198 -3.9027 -3.9023 -1.5589 -1.5582 0.5427 0.5428 1.1224 1.1225 7.8569 7.8572 9.3011 9.3056 9.3614 9.3660 11.2520 11.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2014-0.5469 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0568 -21.0544 -19.8551 -19.8291 -19.6849 -19.6680 -19.6588 -19.6460 -14.0719 -14.0716 -5.7034 -5.7020 -4.3143 -4.3121 -3.8295 -3.8293 -1.5949 -1.5940 0.7200 0.7202 1.2226 1.2228 7.9230 7.9235 8.4454 8.4468 9.4203 9.4211 12.0242 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2014-0.3227 ( 3487 PWs) bands (ev): -47.8003 -47.8003 -21.0805 -21.0781 -19.8498 -19.8237 -19.6800 -19.6618 -19.6511 -19.6427 -14.1217 -14.1215 -5.8050 -5.8040 -4.0160 -4.0141 -3.7261 -3.7259 -1.6630 -1.6621 1.0277 1.0278 1.3602 1.3603 6.8959 6.8967 8.8435 8.8439 9.5706 9.5712 12.0748 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027-0.1970 ( 3490 PWs) bands (ev): -47.8001 -47.8001 -21.0741 -21.0717 -19.8513 -19.8247 -19.6820 -19.6631 -19.6506 -19.6451 -14.1088 -14.1085 -5.7661 -5.7650 -4.1374 -4.1355 -3.7280 -3.7279 -1.6601 -1.6593 0.9272 0.9272 1.3530 1.3530 7.2357 7.2365 8.5739 8.5744 9.6189 9.6190 12.0495 12.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027 0.0271 ( 3485 PWs) bands (ev): -47.8003 -47.8003 -21.0808 -21.0784 -19.8496 -19.8232 -19.6797 -19.6617 -19.6509 -19.6423 -14.1249 -14.1246 -5.7798 -5.7788 -4.0186 -4.0169 -3.7302 -3.7300 -1.7081 -1.7074 1.0355 1.0355 1.3818 1.3820 6.9911 6.9917 8.8182 8.8186 9.5301 9.5307 11.6817 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027 0.2513 ( 3483 PWs) bands (ev): -47.8001 -47.8001 -21.0730 -21.0706 -19.8520 -19.8247 -19.6828 -19.6628 -19.6511 -19.6460 -14.1111 -14.1108 -5.7365 -5.7355 -4.1210 -4.1192 -3.7412 -3.7412 -1.7150 -1.7144 0.8543 0.8543 1.4289 1.4289 7.3559 7.3565 8.7681 8.7685 9.3654 9.3654 11.6202 11.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027 0.4755 ( 3474 PWs) bands (ev): -47.7994 -47.7994 -21.0552 -21.0526 -19.8562 -19.8294 -19.6862 -19.6682 -19.6593 -19.6468 -14.0751 -14.0748 -5.6591 -5.6580 -4.2970 -4.2954 -3.8456 -3.8453 -1.6770 -1.6765 0.6453 0.6455 1.3123 1.3124 8.2045 8.2053 8.5690 8.5712 9.1981 9.1993 11.6956 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027-1.0938 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0375 -21.0350 -19.8595 -19.8346 -19.6860 -19.6777 -19.6659 -19.6485 -14.0376 -14.0374 -5.5919 -5.5911 -4.3981 -4.3972 -4.0275 -4.0269 -1.6128 -1.6121 0.5677 0.5680 1.0609 1.0612 8.1850 8.1858 8.9675 8.9680 9.6814 9.6838 11.4256 11.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027-0.8696 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0281 -19.8607 -19.8364 -19.6853 -19.6809 -19.6683 -19.6501 -14.0210 -14.0208 -5.5776 -5.5767 -4.4160 -4.4151 -4.1260 -4.1254 -1.5586 -1.5576 0.6331 0.6333 0.8504 0.8506 8.0692 8.0696 8.8996 8.9001 10.4591 10.4606 11.1413 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027-0.6454 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0387 -21.0363 -19.8587 -19.8342 -19.6848 -19.6771 -19.6659 -19.6482 -14.0353 -14.0351 -5.6255 -5.6241 -4.4108 -4.4086 -4.0132 -4.0128 -1.5508 -1.5498 0.6360 0.6363 0.9737 0.9740 8.0457 8.0459 9.0849 9.0866 9.4064 9.4097 11.6042 11.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4027-0.4212 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0568 -21.0544 -19.8551 -19.8291 -19.6849 -19.6680 -19.6588 -19.6460 -14.0719 -14.0716 -5.7034 -5.7020 -4.3143 -4.3121 -3.8295 -3.8293 -1.5949 -1.5940 0.7200 0.7202 1.2226 1.2228 7.9230 7.9235 8.4454 8.4468 9.4203 9.4211 12.0242 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041-0.2956 ( 3495 PWs) bands (ev): -47.7992 -47.7992 -21.0506 -21.0489 -19.8527 -19.8335 -19.6833 -19.6680 -19.6564 -19.6541 -14.0590 -14.0588 -5.6583 -5.6572 -4.4681 -4.4665 -3.7944 -3.7944 -1.5952 -1.5947 0.6065 0.6066 1.2692 1.2692 7.9013 7.9015 8.5797 8.5817 9.5489 9.5489 11.5471 11.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041-0.0714 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0571 -21.0546 -19.8550 -19.8288 -19.6848 -19.6681 -19.6583 -19.6453 -14.0750 -14.0747 -5.6757 -5.6746 -4.3217 -4.3201 -3.8318 -3.8315 -1.6445 -1.6440 0.7483 0.7484 1.2330 1.2332 8.0744 8.0755 8.3777 8.3803 9.4213 9.4220 11.8826 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041 0.1528 ( 3474 PWs) bands (ev): -47.7994 -47.7994 -21.0552 -21.0526 -19.8562 -19.8294 -19.6862 -19.6682 -19.6593 -19.6468 -14.0751 -14.0748 -5.6591 -5.6580 -4.2970 -4.2954 -3.8456 -3.8453 -1.6770 -1.6765 0.6453 0.6455 1.3123 1.3124 8.2045 8.2053 8.5690 8.5712 9.1981 9.1993 11.6956 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041 0.3770 ( 3470 PWs) bands (ev): -47.7991 -47.7991 -21.0459 -21.0441 -19.8554 -19.8351 -19.6865 -19.6677 -19.6586 -19.6583 -14.0593 -14.0591 -5.6172 -5.6163 -4.4213 -4.4200 -3.8161 -3.8161 -1.6757 -1.6755 0.4275 0.4277 1.3959 1.3959 8.3203 8.3212 8.8624 8.8648 9.1309 9.1309 11.3719 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041-1.1923 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0349 -21.0331 -19.8571 -19.8393 -19.6849 -19.6749 -19.6690 -19.6542 -14.0370 -14.0368 -5.5755 -5.5749 -4.4704 -4.4696 -3.9300 -3.9296 -1.6414 -1.6409 0.3502 0.3504 1.2687 1.2688 8.3290 8.3302 8.9076 8.9092 9.7432 9.7451 11.1862 11.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041-0.9681 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0286 -21.0261 -19.8618 -19.8374 -19.6870 -19.6816 -19.6687 -19.6514 -14.0212 -14.0210 -5.5598 -5.5592 -4.3721 -4.3717 -4.1606 -4.1596 -1.5929 -1.5920 0.4747 0.4750 0.9911 0.9914 8.4523 8.4603 8.5384 8.5470 10.9309 10.9325 11.0856 11.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041-0.7439 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0281 -19.8607 -19.8364 -19.6853 -19.6809 -19.6683 -19.6501 -14.0210 -14.0208 -5.5776 -5.5767 -4.4160 -4.4151 -4.1260 -4.1254 -1.5586 -1.5576 0.6331 0.6333 0.8504 0.8506 8.0692 8.0696 8.8996 8.9001 10.4591 10.4606 11.1413 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6041-0.5197 ( 3493 PWs) bands (ev): -47.7988 -47.7988 -21.0397 -21.0380 -19.8544 -19.8372 -19.6817 -19.6722 -19.6682 -19.6512 -14.0366 -14.0364 -5.6178 -5.6168 -4.5212 -4.5198 -3.9027 -3.9023 -1.5589 -1.5582 0.5427 0.5428 1.1224 1.1225 7.8569 7.8572 9.3011 9.3056 9.3614 9.3660 11.2520 11.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8055 0.3941 ( 3504 PWs) bands (ev): -47.7988 -47.7988 -21.0402 -21.0402 -19.8452 -19.8452 -19.6750 -19.6750 -19.6603 -19.6603 -14.0378 -14.0378 -5.6094 -5.6094 -4.6020 -4.6020 -3.8216 -3.8216 -1.5668 -1.5668 0.4856 0.4856 1.2353 1.2353 7.7140 7.7140 9.2710 9.2710 9.5207 9.5207 11.0073 11.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8055 0.6183 ( 3495 PWs) bands (ev): -47.7988 -47.7988 -21.0398 -21.0380 -19.8545 -19.8370 -19.6819 -19.6725 -19.6676 -19.6509 -14.0379 -14.0377 -5.6049 -5.6044 -4.5256 -4.5251 -3.9033 -3.9030 -1.5814 -1.5809 0.5594 0.5596 1.1249 1.1251 7.8537 7.8541 9.3211 9.3222 9.4388 9.4405 11.1528 11.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8055 0.8424 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0375 -21.0350 -19.8595 -19.8346 -19.6860 -19.6777 -19.6659 -19.6485 -14.0376 -14.0374 -5.5919 -5.5911 -4.3981 -4.3972 -4.0275 -4.0269 -1.6128 -1.6121 0.5677 0.5680 1.0609 1.0612 8.1850 8.1858 8.9675 8.9680 9.6814 9.6838 11.4256 11.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8055 1.0666 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0349 -21.0331 -19.8571 -19.8393 -19.6849 -19.6749 -19.6690 -19.6542 -14.0370 -14.0368 -5.5755 -5.5749 -4.4704 -4.4696 -3.9300 -3.9296 -1.6414 -1.6409 0.3502 0.3504 1.2687 1.2688 8.3290 8.3302 8.9076 8.9092 9.7432 9.7451 11.1862 11.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8055-0.5026 ( 3480 PWs) bands (ev): -47.7988 -47.7988 -21.0332 -21.0332 -19.8486 -19.8486 -19.6782 -19.6782 -19.6641 -19.6641 -14.0365 -14.0365 -5.5674 -5.5674 -4.5367 -4.5367 -3.8465 -3.8465 -1.6527 -1.6527 0.2468 0.2468 1.3824 1.3824 8.2693 8.2693 9.0377 9.0377 9.6875 9.6875 11.0085 11.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579-0.0985 ( 3471 PWs) bands (ev): -47.8010 -47.8010 -21.0969 -21.0953 -19.8418 -19.8234 -19.6708 -19.6572 -19.6475 -19.6442 -14.1570 -14.1568 -5.8672 -5.8666 -3.7869 -3.7857 -3.6600 -3.6599 -1.7201 -1.7195 1.2999 1.2999 1.4400 1.4400 6.1949 6.1953 9.2984 9.2985 9.6921 9.6921 11.4690 11.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579 0.1257 ( 3475 PWs) bands (ev): -47.8010 -47.8010 -21.0970 -21.0954 -19.8417 -19.8232 -19.6707 -19.6570 -19.6475 -19.6441 -14.1583 -14.1582 -5.8572 -5.8567 -3.7850 -3.7837 -3.6640 -3.6639 -1.7381 -1.7375 1.2872 1.2872 1.4626 1.4626 6.2254 6.2258 9.3398 9.3399 9.6151 9.6151 11.3168 11.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579 0.3498 ( 3485 PWs) bands (ev): -47.8003 -47.8003 -21.0808 -21.0784 -19.8496 -19.8232 -19.6797 -19.6617 -19.6509 -19.6423 -14.1249 -14.1246 -5.7798 -5.7788 -4.0186 -4.0169 -3.7302 -3.7300 -1.7081 -1.7074 1.0355 1.0355 1.3818 1.3820 6.9911 6.9917 8.8182 8.8186 9.5301 9.5307 11.6817 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579 0.5740 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0571 -21.0546 -19.8550 -19.8288 -19.6848 -19.6681 -19.6583 -19.6453 -14.0750 -14.0747 -5.6757 -5.6746 -4.3217 -4.3201 -3.8318 -3.8315 -1.6445 -1.6440 0.7483 0.7484 1.2330 1.2332 8.0744 8.0755 8.3777 8.3803 9.4213 9.4220 11.8826 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579-0.9952 ( 3495 PWs) bands (ev): -47.7988 -47.7988 -21.0398 -21.0380 -19.8545 -19.8370 -19.6819 -19.6725 -19.6676 -19.6509 -14.0379 -14.0377 -5.6049 -5.6044 -4.5256 -4.5251 -3.9033 -3.9030 -1.5814 -1.5809 0.5594 0.5596 1.1249 1.1251 7.8537 7.8541 9.3211 9.3222 9.4388 9.4405 11.1528 11.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579-0.7711 ( 3493 PWs) bands (ev): -47.7988 -47.7988 -21.0397 -21.0380 -19.8544 -19.8372 -19.6817 -19.6722 -19.6682 -19.6512 -14.0366 -14.0364 -5.6178 -5.6168 -4.5212 -4.5198 -3.9027 -3.9023 -1.5589 -1.5582 0.5427 0.5428 1.1224 1.1225 7.8569 7.8572 9.3011 9.3056 9.3614 9.3660 11.2520 11.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579-0.5469 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0568 -21.0544 -19.8551 -19.8291 -19.6849 -19.6680 -19.6588 -19.6460 -14.0719 -14.0716 -5.7034 -5.7020 -4.3143 -4.3121 -3.8295 -3.8293 -1.5949 -1.5940 0.7200 0.7202 1.2226 1.2228 7.9230 7.9235 8.4454 8.4468 9.4203 9.4211 12.0242 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1579-0.3227 ( 3487 PWs) bands (ev): -47.8003 -47.8003 -21.0805 -21.0781 -19.8498 -19.8237 -19.6800 -19.6618 -19.6511 -19.6427 -14.1217 -14.1215 -5.8050 -5.8040 -4.0160 -4.0141 -3.7261 -3.7259 -1.6630 -1.6621 1.0277 1.0278 1.3602 1.3603 6.8959 6.8967 8.8435 8.8439 9.5706 9.5712 12.0748 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435-0.1970 ( 3475 PWs) bands (ev): -47.8010 -47.8010 -21.0970 -21.0954 -19.8417 -19.8232 -19.6707 -19.6570 -19.6475 -19.6441 -14.1583 -14.1582 -5.8572 -5.8567 -3.7850 -3.7837 -3.6640 -3.6639 -1.7381 -1.7375 1.2872 1.2872 1.4626 1.4626 6.2254 6.2258 9.3398 9.3399 9.6151 9.6151 11.3168 11.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435 0.0271 ( 3490 PWs) bands (ev): -47.8014 -47.8014 -21.1066 -21.1066 -19.8296 -19.8296 -19.6566 -19.6566 -19.6479 -19.6479 -14.1814 -14.1814 -5.8762 -5.8762 -3.6452 -3.6452 -3.6286 -3.6286 -1.7999 -1.7999 1.4897 1.4897 1.5043 1.5043 5.8678 5.8678 9.6613 9.6613 9.6764 9.6764 10.7383 10.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435 0.2513 ( 3478 PWs) bands (ev): -47.8010 -47.8010 -21.0981 -21.0964 -19.8409 -19.8224 -19.6696 -19.6566 -19.6472 -19.6432 -14.1638 -14.1636 -5.8200 -5.8195 -3.7960 -3.7950 -3.6652 -3.6652 -1.8036 -1.8032 1.3424 1.3425 1.4587 1.4587 6.3421 6.3425 9.1951 9.1951 9.6547 9.6547 10.9092 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435 0.4755 ( 3486 PWs) bands (ev): -47.8001 -47.8001 -21.0748 -21.0724 -19.8509 -19.8240 -19.6814 -19.6630 -19.6500 -19.6438 -14.1148 -14.1145 -5.7175 -5.7166 -4.1469 -4.1456 -3.7331 -3.7331 -1.7479 -1.7476 0.9745 0.9745 1.3711 1.3711 7.4378 7.4383 8.4982 8.4985 9.5826 9.5826 11.4706 11.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435-1.0938 ( 3492 PWs) bands (ev): -47.7992 -47.7992 -21.0504 -21.0486 -19.8530 -19.8333 -19.6837 -19.6682 -19.6562 -19.6536 -14.0621 -14.0619 -5.6255 -5.6250 -4.4702 -4.4696 -3.7989 -3.7989 -1.6595 -1.6594 0.6284 0.6284 1.2884 1.2884 7.9200 7.9209 8.7690 8.7712 9.4973 9.4973 11.4115 11.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435-0.8696 ( 3488 PWs) bands (ev): -47.7988 -47.7988 -21.0391 -21.0391 -19.8458 -19.8454 -19.6755 -19.6752 -19.6609 -19.6609 -14.0376 -14.0376 -5.6046 -5.6039 -4.5910 -4.5899 -3.8253 -3.8252 -1.5847 -1.5841 0.4557 0.4558 1.2564 1.2564 7.7620 7.7624 9.3679 9.3684 9.4469 9.4469 11.0292 11.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435-0.6454 ( 3498 PWs) bands (ev): -47.7992 -47.7992 -21.0494 -21.0477 -19.8534 -19.8342 -19.6840 -19.6677 -19.6572 -19.6559 -14.0569 -14.0567 -5.6701 -5.6687 -4.4510 -4.4487 -3.7977 -3.7976 -1.5785 -1.5776 0.5440 0.5441 1.2921 1.2921 7.9245 7.9247 8.6260 8.6280 9.4587 9.4587 11.6308 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0435-0.4212 ( 3488 PWs) bands (ev): -47.8001 -47.8001 -21.0734 -21.0710 -19.8518 -19.8251 -19.6825 -19.6630 -19.6510 -19.6459 -14.1072 -14.1070 -5.7738 -5.7727 -4.1263 -4.1242 -3.7314 -3.7314 -1.6474 -1.6464 0.8786 0.8786 1.3766 1.3766 7.2004 7.2012 8.6908 8.6912 9.5272 9.5272 12.1015 12.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449-0.2956 ( 3485 PWs) bands (ev): -47.8003 -47.8003 -21.0808 -21.0784 -19.8496 -19.8232 -19.6797 -19.6617 -19.6509 -19.6423 -14.1249 -14.1246 -5.7798 -5.7788 -4.0186 -4.0169 -3.7302 -3.7300 -1.7081 -1.7074 1.0355 1.0355 1.3818 1.3820 6.9911 6.9917 8.8182 8.8186 9.5301 9.5307 11.6817 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449-0.0714 ( 3478 PWs) bands (ev): -47.8010 -47.8010 -21.0981 -21.0964 -19.8409 -19.8224 -19.6696 -19.6566 -19.6472 -19.6432 -14.1638 -14.1636 -5.8200 -5.8195 -3.7960 -3.7950 -3.6652 -3.6652 -1.8036 -1.8032 1.3424 1.3425 1.4587 1.4587 6.3421 6.3425 9.1951 9.1951 9.6547 9.6547 10.9092 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449 0.1528 ( 3482 PWs) bands (ev): -47.8010 -47.8010 -21.0984 -21.0967 -19.8407 -19.8220 -19.6692 -19.6561 -19.6472 -19.6430 -14.1670 -14.1668 -5.7950 -5.7946 -3.7912 -3.7903 -3.6749 -3.6749 -1.8474 -1.8471 1.3117 1.3119 1.5140 1.5140 6.4195 6.4197 9.2969 9.2972 9.4718 9.4718 10.7216 10.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449 0.3770 ( 3473 PWs) bands (ev): -47.8003 -47.8003 -21.0815 -21.0790 -19.8491 -19.8222 -19.6790 -19.6613 -19.6504 -19.6411 -14.1325 -14.1322 -5.7173 -5.7166 -4.0236 -4.0225 -3.7403 -3.7401 -1.8199 -1.8197 1.0607 1.0608 1.4304 1.4305 7.2240 7.2244 8.7953 8.7956 9.4223 9.4228 11.0633 11.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449-1.1923 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0567 -21.0541 -19.8554 -19.8286 -19.6853 -19.6683 -19.6580 -19.6450 -14.0794 -14.0791 -5.6295 -5.6288 -4.3191 -4.3184 -3.8409 -3.8406 -1.7345 -1.7342 0.7553 0.7553 1.2767 1.2768 8.1336 8.1352 8.6295 8.6323 9.3203 9.3212 11.5701 11.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449-0.9681 ( 3482 PWs) bands (ev): -47.7988 -47.7988 -21.0385 -21.0367 -19.8552 -19.8375 -19.6828 -19.6733 -19.6676 -19.6515 -14.0389 -14.0387 -5.5850 -5.5845 -4.5109 -4.5103 -3.9118 -3.9116 -1.6297 -1.6289 0.5229 0.5230 1.1690 1.1691 7.9311 7.9319 9.2099 9.2102 9.7173 9.7188 11.0943 11.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449-0.7439 ( 3491 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0365 -19.8552 -19.8379 -19.6825 -19.6727 -19.6689 -19.6524 -14.0358 -14.0357 -5.6153 -5.6140 -4.5020 -4.5000 -3.9101 -3.9099 -1.5709 -1.5700 0.4760 0.4762 1.1650 1.1652 7.9607 7.9611 9.2018 9.2029 9.4162 9.4188 11.3398 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2449-0.5197 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0560 -21.0536 -19.8556 -19.8294 -19.6855 -19.6681 -19.6592 -19.6466 -14.0719 -14.0717 -5.6967 -5.6953 -4.3041 -4.3019 -3.8352 -3.8351 -1.6083 -1.6075 0.6760 0.6761 1.2568 1.2569 7.9741 7.9746 8.5203 8.5217 9.3280 9.3290 11.9557 11.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462-0.3941 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0571 -21.0546 -19.8550 -19.8288 -19.6848 -19.6681 -19.6583 -19.6453 -14.0750 -14.0747 -5.6757 -5.6746 -4.3217 -4.3201 -3.8318 -3.8315 -1.6445 -1.6440 0.7483 0.7484 1.2330 1.2332 8.0744 8.0755 8.3777 8.3803 9.4213 9.4220 11.8826 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462-0.1699 ( 3486 PWs) bands (ev): -47.8001 -47.8001 -21.0748 -21.0724 -19.8509 -19.8240 -19.6814 -19.6630 -19.6500 -19.6438 -14.1148 -14.1145 -5.7175 -5.7166 -4.1469 -4.1456 -3.7331 -3.7331 -1.7479 -1.7476 0.9745 0.9745 1.3711 1.3711 7.4378 7.4383 8.4982 8.4985 9.5826 9.5826 11.4706 11.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462 0.0543 ( 3473 PWs) bands (ev): -47.8003 -47.8003 -21.0815 -21.0790 -19.8491 -19.8222 -19.6790 -19.6613 -19.6504 -19.6411 -14.1325 -14.1322 -5.7173 -5.7166 -4.0236 -4.0225 -3.7403 -3.7401 -1.8199 -1.8197 1.0607 1.0608 1.4304 1.4305 7.2240 7.2244 8.7953 8.7956 9.4223 9.4228 11.0633 11.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462 0.2785 ( 3467 PWs) bands (ev): -47.8000 -47.8000 -21.0733 -21.0708 -19.8518 -19.8239 -19.6826 -19.6626 -19.6508 -19.6451 -14.1180 -14.1177 -5.6742 -5.6735 -4.1229 -4.1219 -3.7517 -3.7517 -1.8278 -1.8278 0.8724 0.8724 1.4796 1.4796 7.6050 7.6052 8.8180 8.8181 9.2294 9.2294 11.0511 11.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462-1.2908 ( 3475 PWs) bands (ev): -47.7994 -47.7994 -21.0547 -21.0522 -19.8565 -19.8292 -19.6867 -19.6684 -19.6590 -19.6465 -14.0795 -14.0793 -5.6124 -5.6117 -4.2940 -4.2933 -3.8549 -3.8546 -1.7676 -1.7672 0.6556 0.6557 1.3531 1.3532 8.2936 8.2951 8.8437 8.8460 9.0835 9.0850 11.3322 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462-1.0666 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0341 -19.8600 -19.8349 -19.6867 -19.6781 -19.6658 -19.6487 -14.0392 -14.0390 -5.5689 -5.5683 -4.3842 -4.3840 -4.0394 -4.0388 -1.6644 -1.6635 0.5492 0.5494 1.0998 1.1000 8.2780 8.2794 8.8341 8.8355 10.0534 10.0561 11.3796 11.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462-0.8424 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0298 -21.0273 -19.8612 -19.8368 -19.6860 -19.6812 -19.6684 -19.6507 -14.0211 -14.0209 -5.5708 -5.5699 -4.3975 -4.3962 -4.1397 -4.1392 -1.5759 -1.5748 0.5644 0.5646 0.9144 0.9146 8.1809 8.1815 8.7818 8.7827 10.5963 10.5986 11.2428 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4462-0.6183 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0359 -19.8589 -19.8343 -19.6851 -19.6772 -19.6659 -19.6482 -14.0360 -14.0358 -5.6155 -5.6143 -4.4079 -4.4061 -4.0170 -4.0165 -1.5677 -1.5668 0.6095 0.6098 1.0045 1.0048 8.0948 8.0950 9.0433 9.0443 9.4732 9.4758 11.5324 11.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634 0.2956 ( 3495 PWs) bands (ev): -47.7988 -47.7988 -21.0398 -21.0380 -19.8545 -19.8370 -19.6819 -19.6725 -19.6676 -19.6509 -14.0379 -14.0377 -5.6049 -5.6044 -4.5256 -4.5251 -3.9033 -3.9030 -1.5814 -1.5809 0.5594 0.5596 1.1249 1.1251 7.8537 7.8541 9.3211 9.3222 9.4388 9.4405 11.1528 11.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634 0.5197 ( 3492 PWs) bands (ev): -47.7992 -47.7992 -21.0504 -21.0486 -19.8530 -19.8333 -19.6837 -19.6682 -19.6562 -19.6536 -14.0621 -14.0619 -5.6255 -5.6250 -4.4702 -4.4696 -3.7989 -3.7989 -1.6595 -1.6594 0.6284 0.6284 1.2884 1.2884 7.9200 7.9209 8.7690 8.7712 9.4973 9.4973 11.4115 11.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634 0.7439 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0567 -21.0541 -19.8554 -19.8286 -19.6853 -19.6683 -19.6580 -19.6450 -14.0794 -14.0791 -5.6295 -5.6288 -4.3191 -4.3184 -3.8409 -3.8406 -1.7345 -1.7342 0.7553 0.7553 1.2767 1.2768 8.1336 8.1352 8.6295 8.6323 9.3203 9.3212 11.5701 11.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634 0.9681 ( 3475 PWs) bands (ev): -47.7994 -47.7994 -21.0547 -21.0522 -19.8565 -19.8292 -19.6867 -19.6684 -19.6590 -19.6465 -14.0795 -14.0793 -5.6124 -5.6117 -4.2940 -4.2933 -3.8549 -3.8546 -1.7676 -1.7672 0.6556 0.6557 1.3531 1.3532 8.2936 8.2951 8.8437 8.8460 9.0835 9.0850 11.3322 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634-0.6012 ( 3483 PWs) bands (ev): -47.7991 -47.7991 -21.0457 -21.0438 -19.8558 -19.8350 -19.6870 -19.6680 -19.6581 -19.6580 -14.0624 -14.0622 -5.5840 -5.5837 -4.4220 -4.4218 -3.8205 -3.8205 -1.7435 -1.7430 0.4514 0.4515 1.4158 1.4158 8.2999 8.3009 9.0828 9.0829 9.1776 9.1795 11.1461 11.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634-0.3770 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0350 -21.0332 -19.8571 -19.8391 -19.6850 -19.6749 -19.6686 -19.6538 -14.0382 -14.0381 -5.5636 -5.5632 -4.4721 -4.4716 -3.9309 -3.9305 -1.6709 -1.6701 0.3757 0.3759 1.2686 1.2687 8.2896 8.2908 8.8995 8.9010 9.9904 9.9919 11.0704 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634-0.1528 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0290 -21.0265 -19.8616 -19.8373 -19.6867 -19.6815 -19.6686 -19.6512 -14.0211 -14.0209 -5.5632 -5.5624 -4.3797 -4.3787 -4.1541 -4.1533 -1.5890 -1.5880 0.5017 0.5020 0.9687 0.9690 8.3504 8.3523 8.6280 8.6306 10.7766 10.7789 11.1905 11.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9634 0.0714 ( 3478 PWs) bands (ev): -47.7985 -47.7985 -21.0310 -21.0285 -19.8605 -19.8362 -19.6850 -19.6807 -19.6682 -19.6499 -14.0210 -14.0208 -5.5801 -5.5793 -4.4238 -4.4236 -4.1203 -4.1196 -1.5505 -1.5495 0.6734 0.6736 0.8110 0.8113 8.0393 8.0395 8.9335 8.9339 10.4025 10.4033 11.0737 11.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620 0.1970 ( 3493 PWs) bands (ev): -47.7988 -47.7988 -21.0397 -21.0380 -19.8544 -19.8372 -19.6817 -19.6722 -19.6682 -19.6512 -14.0366 -14.0364 -5.6178 -5.6168 -4.5212 -4.5198 -3.9027 -3.9023 -1.5589 -1.5582 0.5427 0.5428 1.1224 1.1225 7.8569 7.8572 9.3011 9.3056 9.3614 9.3660 11.2520 11.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620 0.4212 ( 3488 PWs) bands (ev): -47.7988 -47.7988 -21.0391 -21.0391 -19.8458 -19.8454 -19.6755 -19.6752 -19.6609 -19.6609 -14.0376 -14.0376 -5.6046 -5.6039 -4.5910 -4.5899 -3.8253 -3.8252 -1.5847 -1.5841 0.4557 0.4558 1.2564 1.2564 7.7620 7.7624 9.3679 9.3684 9.4469 9.4469 11.0292 11.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620 0.6454 ( 3482 PWs) bands (ev): -47.7988 -47.7988 -21.0385 -21.0367 -19.8552 -19.8375 -19.6828 -19.6733 -19.6676 -19.6515 -14.0389 -14.0387 -5.5850 -5.5845 -4.5109 -4.5103 -3.9118 -3.9116 -1.6297 -1.6289 0.5229 0.5230 1.1690 1.1691 7.9311 7.9319 9.2099 9.2102 9.7173 9.7188 11.0943 11.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620 0.8696 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0341 -19.8600 -19.8349 -19.6867 -19.6781 -19.6658 -19.6487 -14.0392 -14.0390 -5.5689 -5.5683 -4.3842 -4.3840 -4.0394 -4.0388 -1.6644 -1.6635 0.5492 0.5494 1.0998 1.1000 8.2780 8.2794 8.8341 8.8355 10.0534 10.0561 11.3796 11.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620-0.6997 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0350 -21.0332 -19.8571 -19.8391 -19.6850 -19.6749 -19.6686 -19.6538 -14.0382 -14.0381 -5.5636 -5.5632 -4.4721 -4.4716 -3.9309 -3.9305 -1.6709 -1.6701 0.3757 0.3759 1.2686 1.2687 8.2896 8.2908 8.8995 8.9010 9.9904 9.9919 11.0704 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620-0.4755 ( 3479 PWs) bands (ev): -47.7988 -47.7988 -21.0342 -21.0342 -19.8482 -19.8478 -19.6779 -19.6774 -19.6637 -19.6636 -14.0367 -14.0367 -5.5749 -5.5742 -4.5448 -4.5436 -3.8429 -3.8429 -1.6458 -1.6451 0.2869 0.2869 1.3603 1.3603 8.1479 8.1483 9.1058 9.1058 9.6697 9.6704 11.0364 11.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620-0.2513 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0362 -21.0345 -19.8563 -19.8388 -19.6838 -19.6739 -19.6691 -19.6536 -14.0360 -14.0358 -5.5975 -5.5964 -4.4817 -4.4800 -3.9214 -3.9211 -1.6031 -1.6023 0.3941 0.3943 1.2259 1.2261 8.1644 8.1648 9.0316 9.0321 9.5512 9.5533 11.3063 11.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7620-0.0271 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0359 -19.8589 -19.8343 -19.6851 -19.6772 -19.6659 -19.6482 -14.0360 -14.0358 -5.6155 -5.6143 -4.4079 -4.4061 -4.0170 -4.0165 -1.5677 -1.5668 0.6095 0.6098 1.0045 1.0048 8.0948 8.0950 9.0433 9.0443 9.4732 9.4758 11.5324 11.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606 0.0985 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0568 -21.0544 -19.8551 -19.8291 -19.6849 -19.6680 -19.6588 -19.6460 -14.0719 -14.0716 -5.7034 -5.7020 -4.3143 -4.3121 -3.8295 -3.8293 -1.5949 -1.5940 0.7200 0.7202 1.2226 1.2228 7.9230 7.9235 8.4454 8.4468 9.4203 9.4211 12.0242 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606 0.3227 ( 3498 PWs) bands (ev): -47.7992 -47.7992 -21.0494 -21.0477 -19.8534 -19.8342 -19.6840 -19.6677 -19.6572 -19.6559 -14.0569 -14.0567 -5.6701 -5.6687 -4.4510 -4.4487 -3.7977 -3.7976 -1.5785 -1.5776 0.5440 0.5441 1.2921 1.2921 7.9245 7.9247 8.6260 8.6280 9.4587 9.4587 11.6308 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606 0.5469 ( 3491 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0365 -19.8552 -19.8379 -19.6825 -19.6727 -19.6689 -19.6524 -14.0358 -14.0357 -5.6153 -5.6140 -4.5020 -4.5000 -3.9101 -3.9099 -1.5709 -1.5700 0.4760 0.4762 1.1650 1.1652 7.9607 7.9611 9.2018 9.2029 9.4162 9.4188 11.3398 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606 0.7711 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0298 -21.0273 -19.8612 -19.8368 -19.6860 -19.6812 -19.6684 -19.6507 -14.0211 -14.0209 -5.5708 -5.5699 -4.3975 -4.3962 -4.1397 -4.1392 -1.5759 -1.5748 0.5644 0.5646 0.9144 0.9146 8.1809 8.1815 8.7818 8.7827 10.5963 10.5986 11.2429 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606-0.7982 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0290 -21.0265 -19.8616 -19.8373 -19.6867 -19.6815 -19.6686 -19.6512 -14.0211 -14.0209 -5.5632 -5.5624 -4.3797 -4.3787 -4.1541 -4.1533 -1.5890 -1.5880 0.5017 0.5020 0.9687 0.9690 8.3504 8.3523 8.6280 8.6306 10.7766 10.7789 11.1905 11.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606-0.5740 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0362 -21.0345 -19.8563 -19.8388 -19.6838 -19.6739 -19.6691 -19.6536 -14.0360 -14.0358 -5.5975 -5.5964 -4.4817 -4.4800 -3.9214 -3.9211 -1.6031 -1.6023 0.3941 0.3943 1.2259 1.2261 8.1644 8.1648 9.0316 9.0321 9.5512 9.5533 11.3063 11.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606-0.3498 ( 3476 PWs) bands (ev): -47.7991 -47.7991 -21.0475 -21.0457 -19.8544 -19.8348 -19.6853 -19.6675 -19.6580 -19.6577 -14.0570 -14.0568 -5.6533 -5.6519 -4.4319 -4.4297 -3.8067 -3.8066 -1.6110 -1.6103 0.4692 0.4694 1.3443 1.3443 8.0969 8.0969 8.7296 8.7316 9.2847 9.2847 11.5629 11.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5606-0.1257 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0560 -21.0536 -19.8556 -19.8294 -19.6855 -19.6681 -19.6592 -19.6466 -14.0719 -14.0717 -5.6967 -5.6953 -4.3041 -4.3019 -3.8352 -3.8351 -1.6083 -1.6075 0.6760 0.6761 1.2568 1.2569 7.9741 7.9746 8.5203 8.5217 9.3280 9.3290 11.9557 11.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593 0.0000 ( 3487 PWs) bands (ev): -47.8003 -47.8003 -21.0805 -21.0781 -19.8498 -19.8237 -19.6800 -19.6618 -19.6511 -19.6427 -14.1217 -14.1215 -5.8050 -5.8040 -4.0160 -4.0141 -3.7261 -3.7259 -1.6630 -1.6621 1.0277 1.0278 1.3602 1.3603 6.8959 6.8967 8.8435 8.8439 9.5706 9.5712 12.0748 12.0754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593 0.2242 ( 3488 PWs) bands (ev): -47.8001 -47.8001 -21.0734 -21.0710 -19.8518 -19.8251 -19.6825 -19.6630 -19.6510 -19.6459 -14.1072 -14.1070 -5.7738 -5.7727 -4.1263 -4.1242 -3.7314 -3.7314 -1.6474 -1.6464 0.8786 0.8786 1.3766 1.3766 7.2004 7.2012 8.6908 8.6912 9.5272 9.5272 12.1015 12.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593 0.4484 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0560 -21.0536 -19.8556 -19.8294 -19.6855 -19.6681 -19.6592 -19.6466 -14.0719 -14.0717 -5.6967 -5.6953 -4.3041 -4.3019 -3.8352 -3.8351 -1.6083 -1.6075 0.6760 0.6761 1.2568 1.2569 7.9741 7.9746 8.5203 8.5217 9.3280 9.3290 11.9557 11.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593 0.6725 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0359 -19.8589 -19.8343 -19.6851 -19.6772 -19.6659 -19.6482 -14.0360 -14.0358 -5.6155 -5.6143 -4.4079 -4.4061 -4.0170 -4.0165 -1.5677 -1.5668 0.6095 0.6098 1.0045 1.0048 8.0948 8.0950 9.0433 9.0443 9.4732 9.4758 11.5324 11.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593-0.8967 ( 3478 PWs) bands (ev): -47.7985 -47.7985 -21.0310 -21.0285 -19.8605 -19.8362 -19.6850 -19.6807 -19.6682 -19.6499 -14.0210 -14.0208 -5.5801 -5.5793 -4.4238 -4.4236 -4.1203 -4.1196 -1.5505 -1.5495 0.6734 0.6736 0.8110 0.8113 8.0393 8.0395 8.9335 8.9339 10.4025 10.4033 11.0737 11.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593-0.6725 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0359 -19.8589 -19.8343 -19.6851 -19.6772 -19.6659 -19.6482 -14.0360 -14.0358 -5.6155 -5.6143 -4.4079 -4.4061 -4.0170 -4.0165 -1.5677 -1.5668 0.6095 0.6098 1.0045 1.0048 8.0948 8.0950 9.0433 9.0443 9.4732 9.4758 11.5324 11.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593-0.4484 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0560 -21.0536 -19.8556 -19.8294 -19.6855 -19.6681 -19.6592 -19.6466 -14.0719 -14.0717 -5.6967 -5.6953 -4.3041 -4.3019 -3.8352 -3.8351 -1.6083 -1.6075 0.6760 0.6761 1.2568 1.2569 7.9741 7.9746 8.5203 8.5217 9.3280 9.3290 11.9557 11.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3593-0.2242 ( 3488 PWs) bands (ev): -47.8001 -47.8001 -21.0734 -21.0710 -19.8518 -19.8251 -19.6825 -19.6630 -19.6510 -19.6459 -14.1072 -14.1070 -5.7738 -5.7727 -4.1263 -4.1242 -3.7314 -3.7314 -1.6474 -1.6464 0.8786 0.8786 1.3766 1.3766 7.2004 7.2012 8.6908 8.6912 9.5272 9.5272 12.1015 12.1023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.1970 ( 3490 PWs) bands (ev): -47.8001 -47.8001 -21.0741 -21.0717 -19.8513 -19.8247 -19.6820 -19.6631 -19.6506 -19.6451 -14.1088 -14.1085 -5.7661 -5.7650 -4.1374 -4.1355 -3.7280 -3.7279 -1.6601 -1.6593 0.9272 0.9272 1.3530 1.3530 7.2357 7.2365 8.5739 8.5744 9.6189 9.6190 12.0495 12.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158 0.0271 ( 3485 PWs) bands (ev): -47.8003 -47.8003 -21.0808 -21.0784 -19.8496 -19.8232 -19.6797 -19.6617 -19.6509 -19.6423 -14.1249 -14.1246 -5.7798 -5.7788 -4.0186 -4.0169 -3.7302 -3.7300 -1.7081 -1.7074 1.0355 1.0355 1.3818 1.3820 6.9911 6.9917 8.8182 8.8186 9.5301 9.5307 11.6817 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158 0.2513 ( 3483 PWs) bands (ev): -47.8001 -47.8001 -21.0730 -21.0706 -19.8520 -19.8247 -19.6828 -19.6628 -19.6511 -19.6460 -14.1111 -14.1108 -5.7365 -5.7355 -4.1210 -4.1192 -3.7412 -3.7412 -1.7150 -1.7144 0.8543 0.8543 1.4289 1.4289 7.3559 7.3565 8.7681 8.7685 9.3654 9.3654 11.6202 11.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158 0.4755 ( 3474 PWs) bands (ev): -47.7994 -47.7994 -21.0552 -21.0526 -19.8562 -19.8294 -19.6862 -19.6682 -19.6593 -19.6468 -14.0751 -14.0748 -5.6591 -5.6580 -4.2970 -4.2954 -3.8456 -3.8453 -1.6770 -1.6765 0.6453 0.6455 1.3123 1.3124 8.2045 8.2053 8.5690 8.5712 9.1981 9.1993 11.6956 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-1.0938 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0375 -21.0350 -19.8595 -19.8346 -19.6860 -19.6777 -19.6659 -19.6485 -14.0376 -14.0374 -5.5919 -5.5911 -4.3981 -4.3972 -4.0275 -4.0269 -1.6128 -1.6121 0.5677 0.5680 1.0609 1.0612 8.1850 8.1858 8.9675 8.9680 9.6814 9.6838 11.4256 11.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.8696 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0281 -19.8607 -19.8364 -19.6853 -19.6809 -19.6683 -19.6501 -14.0210 -14.0208 -5.5776 -5.5767 -4.4160 -4.4151 -4.1260 -4.1254 -1.5586 -1.5576 0.6331 0.6333 0.8504 0.8506 8.0692 8.0696 8.8996 8.9001 10.4591 10.4606 11.1413 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.6454 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0387 -21.0363 -19.8587 -19.8342 -19.6848 -19.6771 -19.6659 -19.6482 -14.0353 -14.0351 -5.6255 -5.6241 -4.4108 -4.4086 -4.0132 -4.0128 -1.5508 -1.5498 0.6360 0.6363 0.9737 0.9740 8.0457 8.0459 9.0849 9.0866 9.4064 9.4097 11.6042 11.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3158-0.4212 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0568 -21.0544 -19.8551 -19.8291 -19.6849 -19.6680 -19.6588 -19.6460 -14.0719 -14.0716 -5.7034 -5.7020 -4.3143 -4.3121 -3.8295 -3.8293 -1.5949 -1.5940 0.7200 0.7202 1.2226 1.2228 7.9230 7.9235 8.4454 8.4468 9.4203 9.4211 12.0242 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144-0.2956 ( 3485 PWs) bands (ev): -47.8003 -47.8003 -21.0808 -21.0784 -19.8496 -19.8232 -19.6797 -19.6617 -19.6509 -19.6423 -14.1249 -14.1246 -5.7798 -5.7788 -4.0186 -4.0169 -3.7302 -3.7300 -1.7081 -1.7074 1.0355 1.0355 1.3818 1.3820 6.9911 6.9917 8.8182 8.8186 9.5301 9.5307 11.6817 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144-0.0714 ( 3478 PWs) bands (ev): -47.8010 -47.8010 -21.0981 -21.0964 -19.8409 -19.8224 -19.6696 -19.6566 -19.6472 -19.6432 -14.1638 -14.1636 -5.8200 -5.8195 -3.7960 -3.7950 -3.6652 -3.6652 -1.8036 -1.8032 1.3424 1.3425 1.4587 1.4587 6.3421 6.3425 9.1951 9.1951 9.6547 9.6547 10.9092 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144 0.1528 ( 3482 PWs) bands (ev): -47.8010 -47.8010 -21.0984 -21.0967 -19.8407 -19.8220 -19.6692 -19.6561 -19.6472 -19.6430 -14.1670 -14.1668 -5.7950 -5.7946 -3.7912 -3.7903 -3.6749 -3.6749 -1.8474 -1.8471 1.3117 1.3119 1.5140 1.5140 6.4195 6.4197 9.2969 9.2972 9.4718 9.4718 10.7216 10.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144 0.3770 ( 3473 PWs) bands (ev): -47.8003 -47.8003 -21.0815 -21.0790 -19.8491 -19.8222 -19.6790 -19.6613 -19.6504 -19.6411 -14.1325 -14.1322 -5.7173 -5.7166 -4.0236 -4.0225 -3.7403 -3.7401 -1.8199 -1.8197 1.0607 1.0608 1.4304 1.4305 7.2240 7.2244 8.7953 8.7956 9.4223 9.4228 11.0633 11.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144-1.1923 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0567 -21.0541 -19.8554 -19.8286 -19.6853 -19.6683 -19.6580 -19.6450 -14.0794 -14.0791 -5.6295 -5.6288 -4.3191 -4.3184 -3.8409 -3.8406 -1.7345 -1.7342 0.7553 0.7553 1.2767 1.2768 8.1336 8.1352 8.6295 8.6323 9.3203 9.3212 11.5701 11.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144-0.9681 ( 3482 PWs) bands (ev): -47.7988 -47.7988 -21.0385 -21.0367 -19.8552 -19.8375 -19.6828 -19.6733 -19.6676 -19.6515 -14.0389 -14.0387 -5.5850 -5.5845 -4.5109 -4.5103 -3.9118 -3.9116 -1.6297 -1.6289 0.5229 0.5230 1.1690 1.1691 7.9311 7.9319 9.2099 9.2102 9.7173 9.7188 11.0943 11.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144-0.7439 ( 3491 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0365 -19.8552 -19.8379 -19.6825 -19.6727 -19.6689 -19.6524 -14.0358 -14.0357 -5.6153 -5.6140 -4.5020 -4.5000 -3.9101 -3.9099 -1.5709 -1.5700 0.4760 0.4762 1.1650 1.1652 7.9607 7.9611 9.2018 9.2029 9.4162 9.4188 11.3398 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1144-0.5197 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0560 -21.0536 -19.8556 -19.8294 -19.6855 -19.6681 -19.6592 -19.6466 -14.0719 -14.0717 -5.6967 -5.6953 -4.3041 -4.3019 -3.8352 -3.8351 -1.6083 -1.6075 0.6760 0.6761 1.2568 1.2569 7.9741 7.9746 8.5203 8.5217 9.3280 9.3290 11.9557 11.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870-0.3941 ( 3483 PWs) bands (ev): -47.8001 -47.8001 -21.0730 -21.0706 -19.8520 -19.8247 -19.6828 -19.6628 -19.6511 -19.6460 -14.1111 -14.1108 -5.7365 -5.7355 -4.1210 -4.1192 -3.7412 -3.7412 -1.7150 -1.7144 0.8543 0.8543 1.4289 1.4289 7.3559 7.3565 8.7681 8.7685 9.3654 9.3654 11.6202 11.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870-0.1699 ( 3482 PWs) bands (ev): -47.8010 -47.8010 -21.0984 -21.0967 -19.8407 -19.8220 -19.6692 -19.6561 -19.6472 -19.6430 -14.1670 -14.1668 -5.7950 -5.7946 -3.7912 -3.7903 -3.6749 -3.6749 -1.8474 -1.8471 1.3117 1.3119 1.5140 1.5140 6.4195 6.4197 9.2969 9.2972 9.4718 9.4718 10.7216 10.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870 0.0543 ( 3478 PWs) bands (ev): -47.8014 -47.8014 -21.1088 -21.1088 -19.8278 -19.8278 -19.6535 -19.6535 -19.6478 -19.6478 -14.1930 -14.1930 -5.7968 -5.7968 -3.6567 -3.6567 -3.6401 -3.6401 -1.9371 -1.9371 1.5397 1.5397 1.5546 1.5546 6.0985 6.0985 9.5325 9.5325 9.5468 9.5468 10.1368 10.1368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870 0.2785 ( 3480 PWs) bands (ev): -47.8010 -47.8010 -21.0998 -21.0982 -19.8396 -19.8208 -19.6678 -19.6556 -19.6466 -19.6414 -14.1747 -14.1745 -5.7399 -5.7396 -3.8062 -3.8057 -3.6766 -3.6765 -1.9420 -1.9419 1.3918 1.3920 1.5082 1.5082 6.5966 6.5968 9.1112 9.1116 9.5264 9.5264 10.3224 10.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870-1.2908 ( 3477 PWs) bands (ev): -47.8001 -47.8001 -21.0751 -21.0726 -19.8507 -19.8232 -19.6812 -19.6628 -19.6497 -19.6429 -14.1217 -14.1215 -5.6548 -5.6543 -4.1472 -4.1468 -3.7436 -3.7436 -1.8640 -1.8638 0.9961 0.9963 1.4208 1.4208 7.6588 7.6588 8.5977 8.5982 9.4411 9.4411 10.8734 10.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870-1.0666 ( 3490 PWs) bands (ev): -47.7991 -47.7991 -21.0489 -21.0470 -19.8540 -19.8336 -19.6849 -19.6683 -19.6566 -19.6545 -14.0644 -14.0642 -5.5908 -5.5907 -4.4551 -4.4547 -3.8084 -3.8084 -1.7359 -1.7352 0.5976 0.5977 1.3389 1.3389 7.9780 7.9791 9.1448 9.1470 9.3370 9.3370 11.2099 11.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870-0.8424 ( 3494 PWs) bands (ev): -47.7988 -47.7988 -21.0367 -21.0367 -19.8471 -19.8466 -19.6768 -19.6762 -19.6625 -19.6624 -14.0372 -14.0372 -5.5910 -5.5900 -4.5661 -4.5645 -3.8341 -3.8341 -1.6206 -1.6197 0.3763 0.3765 1.3079 1.3079 7.9206 7.9212 9.2735 9.2735 9.5565 9.5574 11.0603 11.0606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0870-0.6183 ( 3476 PWs) bands (ev): -47.7991 -47.7991 -21.0475 -21.0457 -19.8544 -19.8348 -19.6853 -19.6675 -19.6580 -19.6577 -14.0570 -14.0568 -5.6533 -5.6519 -4.4319 -4.4297 -3.8067 -3.8066 -1.6110 -1.6103 0.4692 0.4694 1.3443 1.3443 8.0969 8.0969 8.7296 8.7316 9.2847 9.2847 11.5629 11.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-0.4926 ( 3474 PWs) bands (ev): -47.7994 -47.7994 -21.0552 -21.0526 -19.8562 -19.8294 -19.6862 -19.6682 -19.6593 -19.6468 -14.0751 -14.0748 -5.6591 -5.6580 -4.2970 -4.2954 -3.8456 -3.8453 -1.6770 -1.6765 0.6453 0.6455 1.3123 1.3124 8.2045 8.2053 8.5690 8.5712 9.1981 9.1993 11.6956 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-0.2684 ( 3473 PWs) bands (ev): -47.8003 -47.8003 -21.0815 -21.0790 -19.8491 -19.8222 -19.6790 -19.6613 -19.6504 -19.6411 -14.1325 -14.1322 -5.7173 -5.7166 -4.0236 -4.0225 -3.7403 -3.7401 -1.8199 -1.8197 1.0607 1.0608 1.4304 1.4305 7.2240 7.2244 8.7953 8.7956 9.4223 9.4228 11.0633 11.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-0.0442 ( 3480 PWs) bands (ev): -47.8010 -47.8010 -21.0998 -21.0982 -19.8396 -19.8208 -19.6678 -19.6556 -19.6466 -19.6414 -14.1747 -14.1745 -5.7399 -5.7396 -3.8062 -3.8057 -3.6766 -3.6765 -1.9420 -1.9419 1.3918 1.3920 1.5082 1.5082 6.5966 6.5968 9.1112 9.1116 9.5264 9.5264 10.3224 10.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884 0.1799 ( 3487 PWs) bands (ev): -47.8010 -47.8010 -21.1002 -21.0985 -19.8394 -19.8204 -19.6674 -19.6553 -19.6467 -19.6412 -14.1779 -14.1777 -5.7137 -5.7133 -3.8013 -3.8008 -3.6862 -3.6862 -1.9867 -1.9867 1.3609 1.3612 1.5643 1.5643 6.6814 6.6814 9.2244 9.2253 9.3475 9.3475 10.1705 10.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-1.3893 ( 3479 PWs) bands (ev): -47.8003 -47.8003 -21.0822 -21.0797 -19.8486 -19.8213 -19.6784 -19.6610 -19.6500 -19.6400 -14.1401 -14.1398 -5.6526 -5.6521 -4.0265 -4.0262 -3.7506 -3.7504 -1.9363 -1.9360 1.0943 1.0945 1.4741 1.4742 7.4540 7.4541 8.8698 8.8705 9.2961 9.2968 10.5138 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-1.1652 ( 3483 PWs) bands (ev): -47.7994 -47.7994 -21.0558 -21.0532 -19.8560 -19.8286 -19.6861 -19.6685 -19.6581 -19.6453 -14.0826 -14.0823 -5.5915 -5.5912 -4.3074 -4.3073 -3.8517 -3.8514 -1.8128 -1.8120 0.7392 0.7393 1.3256 1.3256 8.1518 8.1532 9.0096 9.0118 9.2018 9.2036 11.1238 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-0.9410 ( 3486 PWs) bands (ev): -47.7988 -47.7988 -21.0365 -21.0347 -19.8563 -19.8384 -19.6841 -19.6743 -19.6681 -19.6528 -14.0390 -14.0389 -5.5682 -5.5676 -4.4880 -4.4870 -3.9233 -3.9230 -1.6689 -1.6679 0.4497 0.4499 1.2272 1.2274 8.0995 8.1004 9.0294 9.0302 10.0087 10.0102 11.0499 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2884-0.7168 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0362 -21.0345 -19.8563 -19.8388 -19.6838 -19.6739 -19.6691 -19.6536 -14.0360 -14.0358 -5.5975 -5.5964 -4.4817 -4.4800 -3.9214 -3.9211 -1.6031 -1.6023 0.3941 0.3943 1.2259 1.2261 8.1644 8.1648 9.0316 9.0321 9.5512 9.5533 11.3063 11.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213 0.1970 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0375 -21.0350 -19.8595 -19.8346 -19.6860 -19.6777 -19.6659 -19.6485 -14.0376 -14.0374 -5.5919 -5.5911 -4.3981 -4.3972 -4.0275 -4.0269 -1.6128 -1.6121 0.5677 0.5680 1.0609 1.0612 8.1850 8.1858 8.9675 8.9680 9.6814 9.6838 11.4256 11.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213 0.4212 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0567 -21.0541 -19.8554 -19.8286 -19.6853 -19.6683 -19.6580 -19.6450 -14.0794 -14.0791 -5.6295 -5.6288 -4.3191 -4.3184 -3.8409 -3.8406 -1.7345 -1.7342 0.7553 0.7553 1.2767 1.2768 8.1336 8.1352 8.6295 8.6323 9.3203 9.3212 11.5701 11.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213 0.6454 ( 3477 PWs) bands (ev): -47.8001 -47.8001 -21.0751 -21.0726 -19.8507 -19.8232 -19.6812 -19.6628 -19.6497 -19.6429 -14.1217 -14.1215 -5.6548 -5.6543 -4.1472 -4.1468 -3.7436 -3.7436 -1.8640 -1.8638 0.9961 0.9963 1.4208 1.4208 7.6588 7.6588 8.5977 8.5982 9.4411 9.4411 10.8734 10.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213 0.8696 ( 3479 PWs) bands (ev): -47.8003 -47.8003 -21.0822 -21.0797 -19.8486 -19.8213 -19.6784 -19.6610 -19.6500 -19.6400 -14.1401 -14.1398 -5.6526 -5.6521 -4.0265 -4.0262 -3.7506 -3.7504 -1.9363 -1.9360 1.0943 1.0945 1.4741 1.4742 7.4540 7.4541 8.8698 8.8705 9.2961 9.2968 10.5138 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213-0.6997 ( 3466 PWs) bands (ev): -47.8000 -47.8000 -21.0739 -21.0714 -19.8514 -19.8232 -19.6820 -19.6625 -19.6503 -19.6438 -14.1240 -14.1237 -5.6232 -5.6228 -4.1295 -4.1293 -3.7567 -3.7567 -1.9226 -1.9220 0.9243 0.9244 1.4983 1.4983 7.7690 7.7692 8.8951 8.8952 9.1950 9.1950 10.5718 10.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213-0.4755 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0550 -21.0524 -19.8564 -19.8289 -19.6867 -19.6686 -19.6586 -19.6459 -14.0826 -14.0823 -5.5843 -5.5840 -4.2969 -4.2968 -3.8575 -3.8572 -1.8267 -1.8259 0.6985 0.6986 1.3568 1.3569 8.2265 8.2279 9.0414 9.0424 9.1787 9.1814 11.0100 11.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213-0.2513 ( 3470 PWs) bands (ev): -47.7987 -47.7987 -21.0363 -21.0337 -19.8602 -19.8350 -19.6870 -19.6783 -19.6658 -19.6488 -14.0399 -14.0396 -5.5597 -5.5591 -4.3774 -4.3769 -4.0448 -4.0443 -1.6877 -1.6867 0.5476 0.5478 1.1115 1.1116 8.3463 8.3485 8.7326 8.7349 10.2942 10.2975 11.3773 11.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1213-0.0271 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0290 -21.0265 -19.8616 -19.8373 -19.6867 -19.6815 -19.6686 -19.6512 -14.0211 -14.0209 -5.5632 -5.5624 -4.3797 -4.3787 -4.1541 -4.1533 -1.5890 -1.5880 0.5017 0.5020 0.9687 0.9690 8.3504 8.3523 8.6280 8.6306 10.7766 10.7789 11.1905 11.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199 0.0985 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0281 -19.8607 -19.8364 -19.6853 -19.6809 -19.6683 -19.6501 -14.0210 -14.0208 -5.5776 -5.5767 -4.4160 -4.4151 -4.1260 -4.1254 -1.5586 -1.5576 0.6331 0.6333 0.8504 0.8506 8.0692 8.0696 8.8996 8.9001 10.4591 10.4606 11.1413 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199 0.3227 ( 3482 PWs) bands (ev): -47.7988 -47.7988 -21.0385 -21.0367 -19.8552 -19.8375 -19.6828 -19.6733 -19.6676 -19.6515 -14.0389 -14.0387 -5.5850 -5.5845 -4.5109 -4.5103 -3.9118 -3.9116 -1.6297 -1.6289 0.5229 0.5230 1.1690 1.1691 7.9311 7.9319 9.2099 9.2102 9.7173 9.7188 11.0943 11.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199 0.5469 ( 3490 PWs) bands (ev): -47.7991 -47.7991 -21.0489 -21.0470 -19.8540 -19.8336 -19.6849 -19.6683 -19.6566 -19.6545 -14.0644 -14.0642 -5.5908 -5.5907 -4.4551 -4.4547 -3.8084 -3.8084 -1.7359 -1.7352 0.5976 0.5977 1.3389 1.3389 7.9780 7.9791 9.1448 9.1470 9.3370 9.3370 11.2099 11.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199 0.7711 ( 3483 PWs) bands (ev): -47.7994 -47.7994 -21.0558 -21.0532 -19.8560 -19.8286 -19.6861 -19.6685 -19.6581 -19.6453 -14.0826 -14.0823 -5.5915 -5.5912 -4.3074 -4.3073 -3.8517 -3.8514 -1.8128 -1.8120 0.7392 0.7393 1.3256 1.3256 8.1518 8.1532 9.0096 9.0118 9.2018 9.2036 11.1238 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199-0.7982 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0550 -21.0524 -19.8564 -19.8289 -19.6867 -19.6686 -19.6586 -19.6459 -14.0826 -14.0823 -5.5843 -5.5840 -4.2969 -4.2968 -3.8575 -3.8572 -1.8267 -1.8259 0.6985 0.6986 1.3568 1.3569 8.2265 8.2279 9.0414 9.0424 9.1787 9.1814 11.0100 11.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199-0.5740 ( 3478 PWs) bands (ev): -47.7991 -47.7991 -21.0470 -21.0451 -19.8551 -19.8343 -19.6862 -19.6683 -19.6574 -19.6563 -14.0645 -14.0643 -5.5735 -5.5735 -4.4348 -4.4342 -3.8173 -3.8173 -1.7717 -1.7709 0.5248 0.5249 1.3919 1.3919 8.1262 8.1273 9.1665 9.1665 9.3740 9.3761 11.0291 11.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199-0.3498 ( 3486 PWs) bands (ev): -47.7988 -47.7988 -21.0365 -21.0347 -19.8563 -19.8384 -19.6841 -19.6743 -19.6681 -19.6528 -14.0390 -14.0389 -5.5682 -5.5676 -4.4880 -4.4870 -3.9233 -3.9230 -1.6689 -1.6679 0.4497 0.4499 1.2272 1.2274 8.0995 8.1004 9.0294 9.0302 10.0087 10.0102 11.0499 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9199-0.1257 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0298 -21.0273 -19.8612 -19.8368 -19.6860 -19.6812 -19.6684 -19.6507 -14.0211 -14.0209 -5.5708 -5.5699 -4.3975 -4.3962 -4.1397 -4.1392 -1.5759 -1.5748 0.5644 0.5646 0.9144 0.9146 8.1809 8.1815 8.7818 8.7827 10.5963 10.5986 11.2429 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185 0.0000 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0387 -21.0363 -19.8587 -19.8342 -19.6848 -19.6771 -19.6659 -19.6482 -14.0353 -14.0351 -5.6255 -5.6241 -4.4108 -4.4086 -4.0132 -4.0128 -1.5508 -1.5498 0.6360 0.6363 0.9737 0.9740 8.0457 8.0459 9.0849 9.0866 9.4064 9.4097 11.6042 11.6058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185 0.2242 ( 3491 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0365 -19.8552 -19.8379 -19.6825 -19.6727 -19.6689 -19.6524 -14.0358 -14.0357 -5.6153 -5.6140 -4.5020 -4.5000 -3.9101 -3.9099 -1.5709 -1.5700 0.4760 0.4762 1.1650 1.1652 7.9607 7.9611 9.2018 9.2029 9.4162 9.4188 11.3398 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185 0.4484 ( 3494 PWs) bands (ev): -47.7988 -47.7988 -21.0367 -21.0367 -19.8471 -19.8466 -19.6768 -19.6762 -19.6625 -19.6624 -14.0372 -14.0372 -5.5910 -5.5900 -4.5661 -4.5645 -3.8341 -3.8341 -1.6206 -1.6197 0.3763 0.3765 1.3079 1.3079 7.9206 7.9212 9.2735 9.2735 9.5565 9.5574 11.0603 11.0606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185 0.6725 ( 3486 PWs) bands (ev): -47.7988 -47.7988 -21.0365 -21.0347 -19.8563 -19.8384 -19.6841 -19.6743 -19.6681 -19.6528 -14.0390 -14.0389 -5.5682 -5.5676 -4.4880 -4.4870 -3.9233 -3.9230 -1.6689 -1.6679 0.4497 0.4499 1.2272 1.2274 8.0995 8.1004 9.0294 9.0302 10.0087 10.0102 11.0499 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185-0.8967 ( 3470 PWs) bands (ev): -47.7987 -47.7987 -21.0363 -21.0337 -19.8602 -19.8350 -19.6870 -19.6783 -19.6658 -19.6488 -14.0399 -14.0396 -5.5597 -5.5591 -4.3774 -4.3769 -4.0448 -4.0443 -1.6877 -1.6867 0.5476 0.5478 1.1115 1.1116 8.3463 8.3485 8.7326 8.7349 10.2942 10.2975 11.3773 11.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185-0.6725 ( 3486 PWs) bands (ev): -47.7988 -47.7988 -21.0365 -21.0347 -19.8563 -19.8384 -19.6841 -19.6743 -19.6681 -19.6528 -14.0390 -14.0389 -5.5682 -5.5676 -4.4880 -4.4870 -3.9233 -3.9230 -1.6689 -1.6679 0.4497 0.4499 1.2272 1.2274 8.0995 8.1004 9.0294 9.0302 10.0087 10.0102 11.0499 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185-0.4484 ( 3494 PWs) bands (ev): -47.7988 -47.7988 -21.0367 -21.0367 -19.8471 -19.8466 -19.6768 -19.6762 -19.6625 -19.6624 -14.0372 -14.0372 -5.5910 -5.5900 -4.5661 -4.5645 -3.8341 -3.8341 -1.6206 -1.6197 0.3763 0.3765 1.3079 1.3079 7.9206 7.9212 9.2735 9.2735 9.5565 9.5574 11.0603 11.0606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7185-0.2242 ( 3491 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0365 -19.8552 -19.8379 -19.6825 -19.6727 -19.6689 -19.6524 -14.0358 -14.0357 -5.6153 -5.6140 -4.5020 -4.5000 -3.9101 -3.9099 -1.5709 -1.5700 0.4760 0.4762 1.1650 1.1652 7.9607 7.9611 9.2018 9.2029 9.4162 9.4188 11.3398 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171-0.0985 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0568 -21.0544 -19.8551 -19.8291 -19.6849 -19.6680 -19.6588 -19.6460 -14.0719 -14.0716 -5.7034 -5.7020 -4.3143 -4.3121 -3.8295 -3.8293 -1.5949 -1.5940 0.7200 0.7202 1.2226 1.2228 7.9230 7.9235 8.4454 8.4468 9.4203 9.4211 12.0242 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171 0.1257 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0560 -21.0536 -19.8556 -19.8294 -19.6855 -19.6681 -19.6592 -19.6466 -14.0719 -14.0717 -5.6967 -5.6953 -4.3041 -4.3019 -3.8352 -3.8351 -1.6083 -1.6075 0.6760 0.6761 1.2568 1.2569 7.9741 7.9746 8.5203 8.5217 9.3280 9.3290 11.9557 11.9566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171 0.3498 ( 3476 PWs) bands (ev): -47.7991 -47.7991 -21.0475 -21.0457 -19.8544 -19.8348 -19.6853 -19.6675 -19.6580 -19.6577 -14.0570 -14.0568 -5.6533 -5.6519 -4.4319 -4.4297 -3.8067 -3.8066 -1.6110 -1.6103 0.4692 0.4694 1.3443 1.3443 8.0969 8.0969 8.7296 8.7316 9.2847 9.2847 11.5629 11.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171 0.5740 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0362 -21.0345 -19.8563 -19.8388 -19.6838 -19.6739 -19.6691 -19.6536 -14.0360 -14.0358 -5.5975 -5.5964 -4.4817 -4.4800 -3.9214 -3.9211 -1.6031 -1.6023 0.3941 0.3943 1.2259 1.2261 8.1644 8.1648 9.0316 9.0321 9.5512 9.5533 11.3063 11.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171-0.9952 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0290 -21.0265 -19.8616 -19.8373 -19.6867 -19.6815 -19.6686 -19.6512 -14.0211 -14.0209 -5.5632 -5.5624 -4.3797 -4.3787 -4.1541 -4.1533 -1.5890 -1.5880 0.5017 0.5020 0.9687 0.9690 8.3504 8.3523 8.6280 8.6306 10.7766 10.7789 11.1905 11.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171-0.7711 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0298 -21.0273 -19.8612 -19.8368 -19.6860 -19.6812 -19.6684 -19.6507 -14.0211 -14.0209 -5.5708 -5.5699 -4.3975 -4.3962 -4.1397 -4.1392 -1.5759 -1.5748 0.5644 0.5646 0.9144 0.9146 8.1809 8.1815 8.7818 8.7827 10.5963 10.5986 11.2428 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171-0.5469 ( 3491 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0365 -19.8552 -19.8379 -19.6825 -19.6727 -19.6689 -19.6524 -14.0358 -14.0357 -5.6153 -5.6140 -4.5020 -4.5000 -3.9101 -3.9099 -1.5709 -1.5700 0.4760 0.4762 1.1650 1.1652 7.9607 7.9611 9.2018 9.2029 9.4162 9.4188 11.3398 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5171-0.3227 ( 3498 PWs) bands (ev): -47.7992 -47.7992 -21.0494 -21.0477 -19.8534 -19.8342 -19.6840 -19.6677 -19.6572 -19.6559 -14.0569 -14.0567 -5.6701 -5.6687 -4.4510 -4.4487 -3.7977 -3.7976 -1.5785 -1.5776 0.5440 0.5441 1.2921 1.2921 7.9245 7.9247 8.6260 8.6280 9.4587 9.4587 11.6308 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736-0.2956 ( 3495 PWs) bands (ev): -47.7992 -47.7992 -21.0506 -21.0489 -19.8527 -19.8335 -19.6833 -19.6680 -19.6564 -19.6541 -14.0590 -14.0588 -5.6583 -5.6572 -4.4681 -4.4665 -3.7944 -3.7944 -1.5952 -1.5947 0.6065 0.6066 1.2692 1.2692 7.9013 7.9015 8.5797 8.5817 9.5489 9.5489 11.5471 11.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736-0.0714 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0571 -21.0546 -19.8550 -19.8288 -19.6848 -19.6681 -19.6583 -19.6453 -14.0750 -14.0747 -5.6757 -5.6746 -4.3217 -4.3201 -3.8318 -3.8315 -1.6445 -1.6440 0.7483 0.7484 1.2330 1.2332 8.0744 8.0755 8.3777 8.3803 9.4213 9.4220 11.8826 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736 0.1528 ( 3474 PWs) bands (ev): -47.7994 -47.7994 -21.0552 -21.0526 -19.8562 -19.8294 -19.6862 -19.6682 -19.6593 -19.6468 -14.0751 -14.0748 -5.6591 -5.6580 -4.2970 -4.2954 -3.8456 -3.8453 -1.6770 -1.6765 0.6453 0.6455 1.3123 1.3124 8.2045 8.2053 8.5690 8.5712 9.1981 9.1993 11.6956 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736 0.3770 ( 3470 PWs) bands (ev): -47.7991 -47.7991 -21.0459 -21.0441 -19.8554 -19.8351 -19.6865 -19.6677 -19.6586 -19.6583 -14.0593 -14.0591 -5.6172 -5.6163 -4.4213 -4.4200 -3.8161 -3.8161 -1.6757 -1.6755 0.4275 0.4277 1.3959 1.3959 8.3203 8.3212 8.8624 8.8648 9.1309 9.1309 11.3719 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736-1.1923 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0349 -21.0331 -19.8571 -19.8393 -19.6849 -19.6749 -19.6690 -19.6542 -14.0370 -14.0368 -5.5755 -5.5749 -4.4704 -4.4696 -3.9300 -3.9296 -1.6414 -1.6409 0.3502 0.3504 1.2687 1.2688 8.3290 8.3302 8.9076 8.9092 9.7432 9.7451 11.1862 11.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736-0.9681 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0286 -21.0261 -19.8618 -19.8374 -19.6870 -19.6816 -19.6687 -19.6514 -14.0212 -14.0210 -5.5598 -5.5592 -4.3721 -4.3717 -4.1606 -4.1596 -1.5929 -1.5920 0.4747 0.4750 0.9911 0.9914 8.4523 8.4603 8.5384 8.5470 10.9309 10.9325 11.0856 11.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736-0.7439 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0281 -19.8607 -19.8364 -19.6853 -19.6809 -19.6683 -19.6501 -14.0210 -14.0208 -5.5776 -5.5767 -4.4160 -4.4151 -4.1260 -4.1254 -1.5586 -1.5576 0.6331 0.6333 0.8504 0.8506 8.0692 8.0696 8.8996 8.9001 10.4591 10.4606 11.1413 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4736-0.5197 ( 3493 PWs) bands (ev): -47.7988 -47.7988 -21.0397 -21.0380 -19.8544 -19.8372 -19.6817 -19.6722 -19.6682 -19.6512 -14.0366 -14.0364 -5.6178 -5.6168 -4.5212 -4.5198 -3.9027 -3.9023 -1.5589 -1.5582 0.5427 0.5428 1.1224 1.1225 7.8569 7.8572 9.3011 9.3056 9.3614 9.3660 11.2520 11.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723-0.3941 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0571 -21.0546 -19.8550 -19.8288 -19.6848 -19.6681 -19.6583 -19.6453 -14.0750 -14.0747 -5.6757 -5.6746 -4.3217 -4.3201 -3.8318 -3.8315 -1.6445 -1.6440 0.7483 0.7484 1.2330 1.2332 8.0744 8.0755 8.3777 8.3803 9.4213 9.4220 11.8826 11.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723-0.1699 ( 3486 PWs) bands (ev): -47.8001 -47.8001 -21.0748 -21.0724 -19.8509 -19.8240 -19.6814 -19.6630 -19.6500 -19.6438 -14.1148 -14.1145 -5.7175 -5.7166 -4.1469 -4.1456 -3.7331 -3.7331 -1.7479 -1.7476 0.9745 0.9745 1.3711 1.3711 7.4378 7.4383 8.4982 8.4985 9.5826 9.5826 11.4706 11.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723 0.0543 ( 3473 PWs) bands (ev): -47.8003 -47.8003 -21.0815 -21.0790 -19.8491 -19.8222 -19.6790 -19.6613 -19.6504 -19.6411 -14.1325 -14.1322 -5.7173 -5.7166 -4.0236 -4.0225 -3.7403 -3.7401 -1.8199 -1.8197 1.0607 1.0608 1.4304 1.4305 7.2240 7.2244 8.7953 8.7956 9.4223 9.4228 11.0633 11.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723 0.2785 ( 3467 PWs) bands (ev): -47.8000 -47.8000 -21.0733 -21.0708 -19.8518 -19.8239 -19.6826 -19.6626 -19.6508 -19.6451 -14.1180 -14.1177 -5.6742 -5.6735 -4.1229 -4.1219 -3.7517 -3.7517 -1.8278 -1.8278 0.8724 0.8724 1.4796 1.4796 7.6050 7.6052 8.8180 8.8181 9.2294 9.2294 11.0510 11.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723-1.2908 ( 3475 PWs) bands (ev): -47.7994 -47.7994 -21.0547 -21.0522 -19.8565 -19.8292 -19.6867 -19.6684 -19.6590 -19.6465 -14.0795 -14.0793 -5.6124 -5.6117 -4.2940 -4.2933 -3.8549 -3.8546 -1.7676 -1.7672 0.6556 0.6557 1.3531 1.3532 8.2936 8.2951 8.8437 8.8460 9.0835 9.0850 11.3322 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723-1.0666 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0341 -19.8600 -19.8349 -19.6867 -19.6781 -19.6658 -19.6487 -14.0392 -14.0390 -5.5689 -5.5683 -4.3842 -4.3840 -4.0394 -4.0388 -1.6644 -1.6635 0.5492 0.5494 1.0998 1.1000 8.2780 8.2794 8.8341 8.8355 10.0534 10.0561 11.3796 11.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723-0.8424 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0298 -21.0273 -19.8612 -19.8368 -19.6860 -19.6812 -19.6684 -19.6507 -14.0211 -14.0209 -5.5708 -5.5699 -4.3975 -4.3962 -4.1397 -4.1392 -1.5759 -1.5748 0.5644 0.5646 0.9144 0.9146 8.1809 8.1815 8.7818 8.7827 10.5963 10.5986 11.2429 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2723-0.6183 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0359 -19.8589 -19.8343 -19.6851 -19.6772 -19.6659 -19.6482 -14.0360 -14.0358 -5.6155 -5.6143 -4.4079 -4.4061 -4.0170 -4.0165 -1.5677 -1.5668 0.6095 0.6098 1.0045 1.0048 8.0948 8.0950 9.0433 9.0443 9.4732 9.4758 11.5324 11.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-0.4926 ( 3474 PWs) bands (ev): -47.7994 -47.7994 -21.0552 -21.0526 -19.8562 -19.8294 -19.6862 -19.6682 -19.6593 -19.6468 -14.0751 -14.0748 -5.6591 -5.6580 -4.2970 -4.2954 -3.8456 -3.8453 -1.6770 -1.6765 0.6453 0.6455 1.3123 1.3124 8.2045 8.2053 8.5690 8.5712 9.1981 9.1993 11.6956 11.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-0.2684 ( 3473 PWs) bands (ev): -47.8003 -47.8003 -21.0815 -21.0790 -19.8491 -19.8222 -19.6790 -19.6613 -19.6504 -19.6411 -14.1325 -14.1322 -5.7173 -5.7166 -4.0236 -4.0225 -3.7403 -3.7401 -1.8199 -1.8197 1.0607 1.0608 1.4304 1.4305 7.2240 7.2244 8.7953 8.7956 9.4223 9.4228 11.0633 11.0640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-0.0442 ( 3480 PWs) bands (ev): -47.8010 -47.8010 -21.0998 -21.0982 -19.8396 -19.8208 -19.6678 -19.6556 -19.6466 -19.6414 -14.1747 -14.1745 -5.7399 -5.7396 -3.8062 -3.8057 -3.6766 -3.6765 -1.9420 -1.9419 1.3918 1.3920 1.5082 1.5082 6.5966 6.5968 9.1112 9.1116 9.5264 9.5264 10.3224 10.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709 0.1799 ( 3487 PWs) bands (ev): -47.8010 -47.8010 -21.1002 -21.0985 -19.8394 -19.8204 -19.6674 -19.6553 -19.6467 -19.6412 -14.1779 -14.1777 -5.7137 -5.7133 -3.8013 -3.8008 -3.6862 -3.6862 -1.9867 -1.9867 1.3609 1.3612 1.5643 1.5643 6.6814 6.6814 9.2244 9.2253 9.3475 9.3475 10.1705 10.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-1.3893 ( 3479 PWs) bands (ev): -47.8003 -47.8003 -21.0822 -21.0797 -19.8486 -19.8213 -19.6784 -19.6610 -19.6500 -19.6400 -14.1401 -14.1398 -5.6526 -5.6521 -4.0265 -4.0262 -3.7506 -3.7504 -1.9363 -1.9360 1.0943 1.0945 1.4741 1.4742 7.4540 7.4541 8.8698 8.8705 9.2961 9.2968 10.5138 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-1.1652 ( 3483 PWs) bands (ev): -47.7994 -47.7994 -21.0558 -21.0532 -19.8560 -19.8286 -19.6861 -19.6685 -19.6581 -19.6453 -14.0826 -14.0823 -5.5915 -5.5912 -4.3074 -4.3073 -3.8517 -3.8514 -1.8128 -1.8120 0.7392 0.7393 1.3256 1.3256 8.1518 8.1532 9.0096 9.0118 9.2018 9.2036 11.1238 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-0.9410 ( 3486 PWs) bands (ev): -47.7988 -47.7988 -21.0365 -21.0347 -19.8563 -19.8384 -19.6841 -19.6743 -19.6681 -19.6528 -14.0390 -14.0389 -5.5682 -5.5676 -4.4880 -4.4870 -3.9233 -3.9230 -1.6689 -1.6679 0.4497 0.4499 1.2272 1.2274 8.0995 8.1004 9.0294 9.0302 10.0087 10.0102 11.0499 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0709-0.7168 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0362 -21.0345 -19.8563 -19.8388 -19.6838 -19.6739 -19.6691 -19.6536 -14.0360 -14.0358 -5.5975 -5.5964 -4.4817 -4.4800 -3.9214 -3.9211 -1.6031 -1.6023 0.3941 0.3943 1.2259 1.2261 8.1644 8.1648 9.0316 9.0321 9.5512 9.5533 11.3063 11.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-0.5911 ( 3470 PWs) bands (ev): -47.7991 -47.7991 -21.0459 -21.0441 -19.8554 -19.8351 -19.6865 -19.6677 -19.6586 -19.6583 -14.0593 -14.0591 -5.6172 -5.6163 -4.4213 -4.4200 -3.8161 -3.8161 -1.6757 -1.6755 0.4275 0.4277 1.3959 1.3959 8.3203 8.3212 8.8624 8.8648 9.1309 9.1309 11.3719 11.3725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-0.3669 ( 3467 PWs) bands (ev): -47.8000 -47.8000 -21.0733 -21.0708 -19.8518 -19.8239 -19.6826 -19.6626 -19.6508 -19.6451 -14.1180 -14.1177 -5.6742 -5.6735 -4.1229 -4.1219 -3.7517 -3.7517 -1.8278 -1.8278 0.8724 0.8724 1.4796 1.4796 7.6050 7.6052 8.8180 8.8181 9.2294 9.2294 11.0510 11.0515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-0.1428 ( 3487 PWs) bands (ev): -47.8010 -47.8010 -21.1002 -21.0985 -19.8394 -19.8204 -19.6674 -19.6553 -19.6467 -19.6412 -14.1779 -14.1777 -5.7137 -5.7133 -3.8013 -3.8008 -3.6862 -3.6862 -1.9867 -1.9867 1.3609 1.3612 1.5643 1.5643 6.6814 6.6814 9.2244 9.2253 9.3475 9.3475 10.1705 10.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305 0.0814 ( 3484 PWs) bands (ev): -47.8014 -47.8014 -21.1110 -21.1110 -19.8261 -19.8261 -19.6504 -19.6504 -19.6479 -19.6479 -14.2046 -14.2046 -5.7130 -5.7130 -3.6680 -3.6680 -3.6516 -3.6516 -2.0763 -2.0763 1.5904 1.5904 1.6056 1.6056 6.3539 6.3539 9.4064 9.4064 9.4200 9.4200 9.6864 9.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-1.4879 ( 3472 PWs) bands (ev): -47.8010 -47.8010 -21.1012 -21.0995 -19.8386 -19.8195 -19.6663 -19.6549 -19.6461 -19.6399 -14.1833 -14.1831 -5.6727 -5.6725 -3.8113 -3.8112 -3.6873 -3.6873 -2.0555 -2.0552 1.4189 1.4192 1.5601 1.5601 6.8184 6.8185 9.1233 9.1245 9.3850 9.3851 9.8946 9.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-1.2637 ( 3479 PWs) bands (ev): -47.8001 -47.8001 -21.0747 -21.0722 -19.8510 -19.8229 -19.6816 -19.6626 -19.6499 -19.6430 -14.1256 -14.1253 -5.6150 -5.6147 -4.1391 -4.1391 -3.7534 -3.7534 -1.9385 -1.9378 0.9765 0.9767 1.4737 1.4737 7.7713 7.7717 8.8386 8.8389 9.2812 9.2812 10.4824 10.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-1.0395 ( 3478 PWs) bands (ev): -47.7991 -47.7991 -21.0470 -21.0451 -19.8551 -19.8343 -19.6862 -19.6683 -19.6574 -19.6563 -14.0645 -14.0643 -5.5735 -5.5735 -4.4348 -4.4342 -3.8173 -3.8173 -1.7717 -1.7709 0.5248 0.5249 1.3919 1.3919 8.1262 8.1273 9.1665 9.1665 9.3740 9.3761 11.0291 11.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1305-0.8153 ( 3479 PWs) bands (ev): -47.7988 -47.7988 -21.0342 -21.0342 -19.8482 -19.8478 -19.6779 -19.6774 -19.6637 -19.6636 -14.0367 -14.0367 -5.5749 -5.5742 -4.5448 -4.5436 -3.8429 -3.8429 -1.6458 -1.6451 0.2869 0.2869 1.3603 1.3603 8.1479 8.1483 9.1058 9.1058 9.6697 9.6704 11.0364 11.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791 0.0985 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0349 -21.0331 -19.8571 -19.8393 -19.6849 -19.6749 -19.6690 -19.6542 -14.0370 -14.0368 -5.5755 -5.5749 -4.4704 -4.4696 -3.9300 -3.9296 -1.6414 -1.6409 0.3502 0.3504 1.2687 1.2688 8.3290 8.3302 8.9076 8.9092 9.7432 9.7451 11.1862 11.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791 0.3227 ( 3475 PWs) bands (ev): -47.7994 -47.7994 -21.0547 -21.0522 -19.8565 -19.8292 -19.6867 -19.6684 -19.6590 -19.6465 -14.0795 -14.0793 -5.6124 -5.6117 -4.2940 -4.2933 -3.8549 -3.8546 -1.7676 -1.7672 0.6556 0.6557 1.3531 1.3532 8.2936 8.2951 8.8437 8.8460 9.0835 9.0850 11.3322 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791 0.5469 ( 3479 PWs) bands (ev): -47.8003 -47.8003 -21.0822 -21.0797 -19.8486 -19.8213 -19.6784 -19.6610 -19.6500 -19.6400 -14.1401 -14.1398 -5.6526 -5.6521 -4.0265 -4.0262 -3.7506 -3.7504 -1.9363 -1.9360 1.0943 1.0945 1.4741 1.4742 7.4540 7.4541 8.8698 8.8705 9.2961 9.2968 10.5138 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791 0.7711 ( 3472 PWs) bands (ev): -47.8010 -47.8010 -21.1012 -21.0995 -19.8386 -19.8195 -19.6663 -19.6549 -19.6461 -19.6399 -14.1833 -14.1831 -5.6727 -5.6725 -3.8113 -3.8112 -3.6873 -3.6873 -2.0555 -2.0552 1.4189 1.4192 1.5601 1.5601 6.8184 6.8185 9.1233 9.1245 9.3850 9.3851 9.8946 9.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791-0.7982 ( 3476 PWs) bands (ev): -47.8010 -47.8010 -21.1013 -21.0996 -19.8385 -19.8193 -19.6661 -19.6549 -19.6462 -19.6398 -14.1846 -14.1844 -5.6614 -5.6612 -3.8092 -3.8091 -3.6913 -3.6913 -2.0744 -2.0741 1.4060 1.4063 1.5836 1.5836 6.8567 6.8568 9.1838 9.1855 9.3120 9.3121 9.8214 9.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791-0.5740 ( 3480 PWs) bands (ev): -47.8003 -47.8003 -21.0825 -21.0800 -19.8485 -19.8209 -19.6782 -19.6609 -19.6498 -19.6396 -14.1433 -14.1430 -5.6250 -5.6246 -4.0271 -4.0269 -3.7549 -3.7547 -1.9860 -1.9854 1.1105 1.1108 1.4908 1.4908 7.5436 7.5438 8.9689 8.9702 9.2278 9.2291 10.2587 10.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791-0.3498 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0550 -21.0524 -19.8564 -19.8289 -19.6867 -19.6686 -19.6586 -19.6459 -14.0826 -14.0823 -5.5843 -5.5840 -4.2969 -4.2968 -3.8575 -3.8572 -1.8267 -1.8259 0.6985 0.6986 1.3568 1.3569 8.2265 8.2279 9.0414 9.0424 9.1787 9.1814 11.0100 11.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2791-0.1257 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0350 -21.0332 -19.8571 -19.8391 -19.6850 -19.6749 -19.6686 -19.6538 -14.0382 -14.0381 -5.5636 -5.5632 -4.4721 -4.4716 -3.9309 -3.9305 -1.6709 -1.6701 0.3757 0.3759 1.2686 1.2687 8.2896 8.2908 8.8995 8.9010 9.9904 9.9919 11.0704 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778 0.0000 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0286 -21.0261 -19.8618 -19.8374 -19.6870 -19.6816 -19.6687 -19.6514 -14.0212 -14.0210 -5.5598 -5.5592 -4.3721 -4.3717 -4.1606 -4.1596 -1.5929 -1.5920 0.4747 0.4750 0.9911 0.9914 8.4523 8.4603 8.5384 8.5470 10.9309 10.9325 11.0856 11.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778 0.2242 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0341 -19.8600 -19.8349 -19.6867 -19.6781 -19.6658 -19.6487 -14.0392 -14.0390 -5.5689 -5.5683 -4.3842 -4.3840 -4.0394 -4.0388 -1.6644 -1.6635 0.5492 0.5494 1.0998 1.1000 8.2780 8.2794 8.8341 8.8355 10.0534 10.0561 11.3796 11.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778 0.4484 ( 3483 PWs) bands (ev): -47.7994 -47.7994 -21.0558 -21.0532 -19.8560 -19.8286 -19.6861 -19.6685 -19.6581 -19.6453 -14.0826 -14.0823 -5.5915 -5.5912 -4.3074 -4.3073 -3.8517 -3.8514 -1.8128 -1.8120 0.7392 0.7393 1.3256 1.3256 8.1518 8.1532 9.0096 9.0118 9.2018 9.2036 11.1238 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778 0.6725 ( 3479 PWs) bands (ev): -47.8001 -47.8001 -21.0747 -21.0722 -19.8510 -19.8229 -19.6816 -19.6626 -19.6499 -19.6430 -14.1256 -14.1253 -5.6150 -5.6147 -4.1391 -4.1391 -3.7534 -3.7534 -1.9385 -1.9378 0.9765 0.9767 1.4737 1.4737 7.7713 7.7717 8.8386 8.8389 9.2812 9.2812 10.4824 10.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778-0.8967 ( 3480 PWs) bands (ev): -47.8003 -47.8003 -21.0825 -21.0800 -19.8485 -19.8209 -19.6782 -19.6609 -19.6498 -19.6396 -14.1433 -14.1430 -5.6250 -5.6246 -4.0271 -4.0269 -3.7549 -3.7547 -1.9860 -1.9854 1.1105 1.1108 1.4908 1.4908 7.5436 7.5438 8.9689 8.9702 9.2278 9.2291 10.2587 10.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778-0.6725 ( 3479 PWs) bands (ev): -47.8001 -47.8001 -21.0747 -21.0722 -19.8510 -19.8229 -19.6816 -19.6626 -19.6499 -19.6430 -14.1256 -14.1253 -5.6150 -5.6147 -4.1391 -4.1391 -3.7534 -3.7534 -1.9385 -1.9378 0.9765 0.9767 1.4737 1.4737 7.7713 7.7717 8.8386 8.8389 9.2812 9.2812 10.4824 10.4835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778-0.4484 ( 3483 PWs) bands (ev): -47.7994 -47.7994 -21.0558 -21.0532 -19.8560 -19.8286 -19.6861 -19.6685 -19.6581 -19.6453 -14.0826 -14.0823 -5.5915 -5.5912 -4.3074 -4.3073 -3.8517 -3.8514 -1.8128 -1.8120 0.7392 0.7393 1.3256 1.3256 8.1518 8.1532 9.0096 9.0118 9.2018 9.2036 11.1238 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0778-0.2242 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0341 -19.8600 -19.8349 -19.6867 -19.6781 -19.6658 -19.6487 -14.0392 -14.0390 -5.5689 -5.5683 -4.3842 -4.3840 -4.0394 -4.0388 -1.6644 -1.6635 0.5492 0.5494 1.0998 1.1000 8.2780 8.2794 8.8341 8.8355 10.0534 10.0561 11.3796 11.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764-0.0985 ( 3485 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0281 -19.8607 -19.8364 -19.6853 -19.6809 -19.6683 -19.6501 -14.0210 -14.0208 -5.5776 -5.5767 -4.4160 -4.4151 -4.1260 -4.1254 -1.5586 -1.5576 0.6331 0.6333 0.8504 0.8506 8.0692 8.0696 8.8996 8.9001 10.4591 10.4606 11.1413 11.1434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764 0.1257 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0298 -21.0273 -19.8612 -19.8368 -19.6860 -19.6812 -19.6684 -19.6507 -14.0211 -14.0209 -5.5708 -5.5699 -4.3975 -4.3962 -4.1397 -4.1392 -1.5759 -1.5748 0.5644 0.5646 0.9144 0.9146 8.1809 8.1815 8.7818 8.7827 10.5963 10.5986 11.2428 11.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764 0.3498 ( 3486 PWs) bands (ev): -47.7988 -47.7988 -21.0365 -21.0347 -19.8563 -19.8384 -19.6841 -19.6743 -19.6681 -19.6528 -14.0390 -14.0389 -5.5682 -5.5676 -4.4880 -4.4870 -3.9233 -3.9230 -1.6689 -1.6679 0.4497 0.4499 1.2272 1.2274 8.0995 8.1004 9.0294 9.0302 10.0087 10.0102 11.0499 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764 0.5740 ( 3478 PWs) bands (ev): -47.7991 -47.7991 -21.0470 -21.0451 -19.8551 -19.8343 -19.6862 -19.6683 -19.6574 -19.6563 -14.0645 -14.0643 -5.5735 -5.5735 -4.4348 -4.4342 -3.8173 -3.8173 -1.7717 -1.7709 0.5248 0.5249 1.3919 1.3919 8.1262 8.1273 9.1665 9.1665 9.3740 9.3761 11.0291 11.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764-0.9952 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0550 -21.0524 -19.8564 -19.8289 -19.6867 -19.6686 -19.6586 -19.6459 -14.0826 -14.0823 -5.5843 -5.5840 -4.2969 -4.2968 -3.8575 -3.8572 -1.8267 -1.8259 0.6985 0.6986 1.3568 1.3569 8.2265 8.2279 9.0414 9.0424 9.1787 9.1814 11.0100 11.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764-0.7711 ( 3483 PWs) bands (ev): -47.7994 -47.7994 -21.0558 -21.0532 -19.8560 -19.8286 -19.6861 -19.6685 -19.6581 -19.6453 -14.0826 -14.0823 -5.5915 -5.5912 -4.3074 -4.3073 -3.8517 -3.8514 -1.8128 -1.8120 0.7392 0.7393 1.3256 1.3256 8.1518 8.1532 9.0096 9.0118 9.2018 9.2036 11.1238 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764-0.5469 ( 3490 PWs) bands (ev): -47.7991 -47.7991 -21.0489 -21.0470 -19.8540 -19.8336 -19.6849 -19.6683 -19.6566 -19.6545 -14.0644 -14.0642 -5.5908 -5.5907 -4.4551 -4.4547 -3.8084 -3.8084 -1.7359 -1.7352 0.5976 0.5977 1.3389 1.3389 7.9780 7.9791 9.1448 9.1470 9.3370 9.3370 11.2099 11.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8764-0.3227 ( 3482 PWs) bands (ev): -47.7988 -47.7988 -21.0385 -21.0367 -19.8552 -19.8375 -19.6828 -19.6733 -19.6676 -19.6515 -14.0389 -14.0387 -5.5850 -5.5845 -4.5109 -4.5103 -3.9118 -3.9116 -1.6297 -1.6289 0.5229 0.5230 1.1690 1.1691 7.9311 7.9319 9.2099 9.2102 9.7173 9.7188 11.0943 11.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750-0.1970 ( 3493 PWs) bands (ev): -47.7988 -47.7988 -21.0397 -21.0380 -19.8544 -19.8372 -19.6817 -19.6722 -19.6682 -19.6512 -14.0366 -14.0364 -5.6178 -5.6168 -4.5212 -4.5198 -3.9027 -3.9023 -1.5589 -1.5582 0.5427 0.5428 1.1224 1.1225 7.8569 7.8572 9.3011 9.3056 9.3614 9.3660 11.2520 11.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750 0.0271 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0359 -19.8589 -19.8343 -19.6851 -19.6772 -19.6659 -19.6482 -14.0360 -14.0358 -5.6155 -5.6143 -4.4079 -4.4061 -4.0170 -4.0165 -1.5677 -1.5668 0.6095 0.6098 1.0045 1.0048 8.0948 8.0950 9.0433 9.0443 9.4732 9.4758 11.5324 11.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750 0.2513 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0362 -21.0345 -19.8563 -19.8388 -19.6838 -19.6739 -19.6691 -19.6536 -14.0360 -14.0358 -5.5975 -5.5964 -4.4817 -4.4800 -3.9214 -3.9211 -1.6031 -1.6023 0.3941 0.3943 1.2259 1.2261 8.1644 8.1648 9.0316 9.0321 9.5512 9.5533 11.3063 11.3076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750 0.4755 ( 3479 PWs) bands (ev): -47.7988 -47.7988 -21.0342 -21.0342 -19.8482 -19.8478 -19.6779 -19.6774 -19.6637 -19.6636 -14.0367 -14.0367 -5.5749 -5.5742 -4.5448 -4.5436 -3.8429 -3.8429 -1.6458 -1.6451 0.2869 0.2869 1.3603 1.3603 8.1479 8.1483 9.1058 9.1058 9.6697 9.6704 11.0364 11.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750-1.0938 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0350 -21.0332 -19.8571 -19.8391 -19.6850 -19.6749 -19.6686 -19.6538 -14.0382 -14.0381 -5.5636 -5.5632 -4.4721 -4.4716 -3.9309 -3.9305 -1.6709 -1.6701 0.3757 0.3759 1.2686 1.2687 8.2896 8.2908 8.8995 8.9010 9.9904 9.9919 11.0704 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750-0.8696 ( 3472 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0341 -19.8600 -19.8349 -19.6867 -19.6781 -19.6658 -19.6487 -14.0392 -14.0390 -5.5689 -5.5683 -4.3842 -4.3840 -4.0394 -4.0388 -1.6644 -1.6635 0.5492 0.5494 1.0998 1.1000 8.2780 8.2794 8.8341 8.8355 10.0534 10.0561 11.3796 11.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750-0.6454 ( 3482 PWs) bands (ev): -47.7988 -47.7988 -21.0385 -21.0367 -19.8552 -19.8375 -19.6828 -19.6733 -19.6676 -19.6515 -14.0389 -14.0387 -5.5850 -5.5845 -4.5109 -4.5103 -3.9118 -3.9116 -1.6297 -1.6289 0.5229 0.5230 1.1690 1.1691 7.9311 7.9319 9.2099 9.2102 9.7173 9.7188 11.0943 11.0964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6750-0.4212 ( 3488 PWs) bands (ev): -47.7988 -47.7988 -21.0391 -21.0391 -19.8458 -19.8454 -19.6755 -19.6752 -19.6609 -19.6609 -14.0376 -14.0376 -5.6046 -5.6039 -4.5910 -4.5899 -3.8253 -3.8252 -1.5847 -1.5841 0.4557 0.4558 1.2564 1.2564 7.7620 7.7624 9.3679 9.3684 9.4469 9.4469 11.0292 11.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6315 0.3941 ( 3504 PWs) bands (ev): -47.7988 -47.7988 -21.0402 -21.0402 -19.8452 -19.8452 -19.6750 -19.6750 -19.6603 -19.6603 -14.0378 -14.0378 -5.6094 -5.6094 -4.6020 -4.6020 -3.8216 -3.8216 -1.5668 -1.5668 0.4856 0.4856 1.2353 1.2353 7.7140 7.7140 9.2710 9.2710 9.5207 9.5207 11.0073 11.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6315 0.6183 ( 3495 PWs) bands (ev): -47.7988 -47.7988 -21.0398 -21.0380 -19.8545 -19.8370 -19.6819 -19.6725 -19.6676 -19.6509 -14.0379 -14.0377 -5.6049 -5.6044 -4.5256 -4.5251 -3.9033 -3.9030 -1.5814 -1.5809 0.5594 0.5596 1.1249 1.1251 7.8537 7.8541 9.3211 9.3222 9.4388 9.4405 11.1528 11.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6315 0.8424 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0375 -21.0350 -19.8595 -19.8346 -19.6860 -19.6777 -19.6659 -19.6485 -14.0376 -14.0374 -5.5919 -5.5911 -4.3981 -4.3972 -4.0275 -4.0269 -1.6128 -1.6121 0.5677 0.5680 1.0609 1.0612 8.1850 8.1858 8.9675 8.9680 9.6814 9.6838 11.4256 11.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6315 1.0666 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0349 -21.0331 -19.8571 -19.8393 -19.6849 -19.6749 -19.6690 -19.6542 -14.0370 -14.0368 -5.5755 -5.5749 -4.4704 -4.4696 -3.9300 -3.9296 -1.6414 -1.6409 0.3502 0.3504 1.2687 1.2688 8.3290 8.3302 8.9076 8.9092 9.7432 9.7451 11.1862 11.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6315-0.5026 ( 3480 PWs) bands (ev): -47.7988 -47.7988 -21.0332 -21.0332 -19.8486 -19.8486 -19.6782 -19.6782 -19.6641 -19.6641 -14.0365 -14.0365 -5.5674 -5.5674 -4.5367 -4.5367 -3.8465 -3.8465 -1.6527 -1.6527 0.2468 0.2468 1.3824 1.3824 8.2693 8.2693 9.0377 9.0377 9.6875 9.6875 11.0085 11.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329 0.2956 ( 3495 PWs) bands (ev): -47.7988 -47.7988 -21.0398 -21.0380 -19.8545 -19.8370 -19.6819 -19.6725 -19.6676 -19.6509 -14.0379 -14.0377 -5.6049 -5.6044 -4.5256 -4.5251 -3.9033 -3.9030 -1.5814 -1.5809 0.5594 0.5596 1.1249 1.1251 7.8537 7.8541 9.3211 9.3222 9.4388 9.4405 11.1528 11.1547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329 0.5197 ( 3492 PWs) bands (ev): -47.7992 -47.7992 -21.0504 -21.0486 -19.8530 -19.8333 -19.6837 -19.6682 -19.6562 -19.6536 -14.0621 -14.0619 -5.6255 -5.6250 -4.4702 -4.4696 -3.7989 -3.7989 -1.6595 -1.6594 0.6284 0.6284 1.2884 1.2884 7.9200 7.9209 8.7690 8.7712 9.4973 9.4973 11.4115 11.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329 0.7439 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0567 -21.0541 -19.8554 -19.8286 -19.6853 -19.6683 -19.6580 -19.6450 -14.0794 -14.0791 -5.6295 -5.6288 -4.3191 -4.3184 -3.8409 -3.8406 -1.7345 -1.7342 0.7553 0.7553 1.2767 1.2768 8.1336 8.1352 8.6295 8.6323 9.3203 9.3212 11.5701 11.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329 0.9681 ( 3475 PWs) bands (ev): -47.7994 -47.7994 -21.0547 -21.0522 -19.8565 -19.8292 -19.6867 -19.6684 -19.6590 -19.6465 -14.0795 -14.0793 -5.6124 -5.6117 -4.2940 -4.2933 -3.8549 -3.8546 -1.7676 -1.7672 0.6556 0.6557 1.3531 1.3532 8.2936 8.2951 8.8437 8.8460 9.0835 9.0850 11.3322 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329-0.6012 ( 3483 PWs) bands (ev): -47.7991 -47.7991 -21.0457 -21.0438 -19.8558 -19.8350 -19.6870 -19.6680 -19.6581 -19.6580 -14.0624 -14.0622 -5.5840 -5.5837 -4.4220 -4.4218 -3.8205 -3.8205 -1.7435 -1.7430 0.4514 0.4515 1.4158 1.4158 8.2999 8.3009 9.0828 9.0829 9.1776 9.1795 11.1461 11.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329-0.3770 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0350 -21.0332 -19.8571 -19.8391 -19.6850 -19.6749 -19.6686 -19.6538 -14.0382 -14.0381 -5.5636 -5.5632 -4.4721 -4.4716 -3.9309 -3.9305 -1.6709 -1.6701 0.3757 0.3759 1.2686 1.2687 8.2896 8.2908 8.8995 8.9010 9.9904 9.9919 11.0704 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329-0.1528 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0290 -21.0265 -19.8616 -19.8373 -19.6867 -19.6815 -19.6686 -19.6512 -14.0211 -14.0209 -5.5632 -5.5624 -4.3797 -4.3787 -4.1541 -4.1533 -1.5890 -1.5880 0.5017 0.5020 0.9687 0.9690 8.3504 8.3523 8.6280 8.6306 10.7766 10.7789 11.1905 11.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8329 0.0714 ( 3478 PWs) bands (ev): -47.7985 -47.7985 -21.0310 -21.0285 -19.8605 -19.8362 -19.6850 -19.6807 -19.6682 -19.6499 -14.0210 -14.0208 -5.5801 -5.5793 -4.4238 -4.4236 -4.1203 -4.1196 -1.5505 -1.5495 0.6734 0.6736 0.8110 0.8113 8.0393 8.0395 8.9335 8.9339 10.4025 10.4033 11.0737 11.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343 0.1970 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0375 -21.0350 -19.8595 -19.8346 -19.6860 -19.6777 -19.6659 -19.6485 -14.0376 -14.0374 -5.5919 -5.5911 -4.3981 -4.3972 -4.0275 -4.0269 -1.6128 -1.6121 0.5677 0.5680 1.0609 1.0612 8.1850 8.1858 8.9675 8.9680 9.6814 9.6838 11.4256 11.4270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343 0.4212 ( 3484 PWs) bands (ev): -47.7994 -47.7994 -21.0567 -21.0541 -19.8554 -19.8286 -19.6853 -19.6683 -19.6580 -19.6450 -14.0794 -14.0791 -5.6295 -5.6288 -4.3191 -4.3184 -3.8409 -3.8406 -1.7345 -1.7342 0.7553 0.7553 1.2767 1.2768 8.1336 8.1352 8.6295 8.6323 9.3203 9.3212 11.5701 11.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343 0.6454 ( 3477 PWs) bands (ev): -47.8001 -47.8001 -21.0751 -21.0726 -19.8507 -19.8232 -19.6812 -19.6628 -19.6497 -19.6429 -14.1217 -14.1215 -5.6548 -5.6543 -4.1472 -4.1468 -3.7436 -3.7436 -1.8640 -1.8638 0.9961 0.9963 1.4208 1.4208 7.6588 7.6588 8.5977 8.5982 9.4411 9.4411 10.8734 10.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343 0.8696 ( 3479 PWs) bands (ev): -47.8003 -47.8003 -21.0822 -21.0797 -19.8486 -19.8213 -19.6784 -19.6610 -19.6500 -19.6400 -14.1401 -14.1398 -5.6526 -5.6521 -4.0265 -4.0262 -3.7506 -3.7504 -1.9363 -1.9360 1.0943 1.0945 1.4741 1.4742 7.4540 7.4541 8.8698 8.8705 9.2961 9.2968 10.5138 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343-0.6997 ( 3466 PWs) bands (ev): -47.8000 -47.8000 -21.0739 -21.0714 -19.8514 -19.8232 -19.6820 -19.6625 -19.6503 -19.6438 -14.1240 -14.1237 -5.6232 -5.6228 -4.1295 -4.1293 -3.7567 -3.7567 -1.9226 -1.9220 0.9243 0.9244 1.4983 1.4983 7.7690 7.7692 8.8951 8.8952 9.1950 9.1950 10.5718 10.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343-0.4755 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0550 -21.0524 -19.8564 -19.8289 -19.6867 -19.6686 -19.6586 -19.6459 -14.0826 -14.0823 -5.5843 -5.5840 -4.2969 -4.2968 -3.8575 -3.8572 -1.8267 -1.8259 0.6985 0.6986 1.3568 1.3569 8.2265 8.2279 9.0414 9.0424 9.1787 9.1814 11.0100 11.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343-0.2513 ( 3470 PWs) bands (ev): -47.7987 -47.7987 -21.0363 -21.0337 -19.8602 -19.8350 -19.6870 -19.6783 -19.6658 -19.6488 -14.0399 -14.0396 -5.5597 -5.5591 -4.3774 -4.3769 -4.0448 -4.0443 -1.6877 -1.6867 0.5476 0.5478 1.1115 1.1116 8.3463 8.3485 8.7326 8.7349 10.2942 10.2975 11.3773 11.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.0343-0.0271 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0290 -21.0265 -19.8616 -19.8373 -19.6867 -19.6815 -19.6686 -19.6512 -14.0211 -14.0209 -5.5632 -5.5624 -4.3797 -4.3787 -4.1541 -4.1533 -1.5890 -1.5880 0.5017 0.5020 0.9687 0.9690 8.3504 8.3523 8.6280 8.6306 10.7766 10.7789 11.1905 11.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356 0.0985 ( 3483 PWs) bands (ev): -47.7988 -47.7988 -21.0349 -21.0331 -19.8571 -19.8393 -19.6849 -19.6749 -19.6690 -19.6542 -14.0370 -14.0368 -5.5755 -5.5749 -4.4704 -4.4696 -3.9300 -3.9296 -1.6414 -1.6409 0.3502 0.3504 1.2687 1.2688 8.3290 8.3302 8.9076 8.9092 9.7432 9.7451 11.1862 11.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356 0.3227 ( 3475 PWs) bands (ev): -47.7994 -47.7994 -21.0547 -21.0522 -19.8565 -19.8292 -19.6867 -19.6684 -19.6590 -19.6465 -14.0795 -14.0793 -5.6124 -5.6117 -4.2940 -4.2933 -3.8549 -3.8546 -1.7676 -1.7672 0.6556 0.6557 1.3531 1.3532 8.2936 8.2951 8.8437 8.8460 9.0835 9.0850 11.3322 11.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356 0.5469 ( 3479 PWs) bands (ev): -47.8003 -47.8003 -21.0822 -21.0797 -19.8486 -19.8213 -19.6784 -19.6610 -19.6500 -19.6400 -14.1401 -14.1398 -5.6526 -5.6521 -4.0265 -4.0262 -3.7506 -3.7504 -1.9363 -1.9360 1.0943 1.0945 1.4741 1.4742 7.4540 7.4541 8.8698 8.8705 9.2961 9.2968 10.5138 10.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356 0.7711 ( 3472 PWs) bands (ev): -47.8010 -47.8010 -21.1012 -21.0995 -19.8386 -19.8195 -19.6663 -19.6549 -19.6461 -19.6399 -14.1833 -14.1831 -5.6727 -5.6725 -3.8113 -3.8112 -3.6873 -3.6873 -2.0555 -2.0552 1.4189 1.4192 1.5601 1.5601 6.8184 6.8185 9.1233 9.1245 9.3850 9.3851 9.8946 9.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356-0.7982 ( 3476 PWs) bands (ev): -47.8010 -47.8010 -21.1013 -21.0996 -19.8385 -19.8193 -19.6661 -19.6549 -19.6462 -19.6398 -14.1846 -14.1844 -5.6614 -5.6612 -3.8092 -3.8091 -3.6913 -3.6913 -2.0744 -2.0741 1.4060 1.4063 1.5836 1.5836 6.8567 6.8568 9.1838 9.1855 9.3120 9.3121 9.8214 9.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356-0.5740 ( 3480 PWs) bands (ev): -47.8003 -47.8003 -21.0825 -21.0800 -19.8485 -19.8209 -19.6782 -19.6609 -19.6498 -19.6396 -14.1433 -14.1430 -5.6250 -5.6246 -4.0271 -4.0269 -3.7549 -3.7547 -1.9860 -1.9854 1.1105 1.1108 1.4908 1.4908 7.5436 7.5438 8.9689 8.9702 9.2278 9.2291 10.2587 10.2591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356-0.3498 ( 3482 PWs) bands (ev): -47.7994 -47.7994 -21.0550 -21.0524 -19.8564 -19.8289 -19.6867 -19.6686 -19.6586 -19.6459 -14.0826 -14.0823 -5.5843 -5.5840 -4.2969 -4.2968 -3.8575 -3.8572 -1.8267 -1.8259 0.6985 0.6986 1.3568 1.3569 8.2265 8.2279 9.0414 9.0424 9.1787 9.1814 11.0100 11.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2356-0.1257 ( 3477 PWs) bands (ev): -47.7988 -47.7988 -21.0350 -21.0332 -19.8571 -19.8391 -19.6850 -19.6749 -19.6686 -19.6538 -14.0382 -14.0381 -5.5636 -5.5632 -4.4721 -4.4716 -3.9309 -3.9305 -1.6709 -1.6701 0.3757 0.3759 1.2686 1.2687 8.2896 8.2908 8.8995 8.9010 9.9904 9.9919 11.0704 11.0721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1740 0.7882 ( 3480 PWs) bands (ev): -47.7988 -47.7988 -21.0332 -21.0332 -19.8486 -19.8486 -19.6782 -19.6782 -19.6641 -19.6641 -14.0365 -14.0365 -5.5674 -5.5674 -4.5367 -4.5367 -3.8465 -3.8465 -1.6527 -1.6527 0.2468 0.2468 1.3824 1.3824 8.2693 8.2693 9.0377 9.0377 9.6875 9.6875 11.0085 11.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1740 1.0123 ( 3483 PWs) bands (ev): -47.7991 -47.7991 -21.0457 -21.0438 -19.8558 -19.8350 -19.6870 -19.6680 -19.6581 -19.6580 -14.0624 -14.0622 -5.5840 -5.5837 -4.4220 -4.4218 -3.8205 -3.8205 -1.7435 -1.7430 0.4514 0.4515 1.4158 1.4158 8.2999 8.3009 9.0828 9.0829 9.1776 9.1795 11.1461 11.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1740 1.2365 ( 3466 PWs) bands (ev): -47.8000 -47.8000 -21.0739 -21.0714 -19.8514 -19.8232 -19.6820 -19.6625 -19.6503 -19.6438 -14.1240 -14.1237 -5.6232 -5.6228 -4.1295 -4.1293 -3.7567 -3.7567 -1.9226 -1.9220 0.9243 0.9244 1.4983 1.4983 7.7690 7.7692 8.8951 8.8952 9.1950 9.1950 10.5718 10.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1740 1.4607 ( 3476 PWs) bands (ev): -47.8010 -47.8010 -21.1013 -21.0996 -19.8385 -19.8193 -19.6661 -19.6549 -19.6462 -19.6398 -14.1846 -14.1844 -5.6614 -5.6612 -3.8092 -3.8091 -3.6913 -3.6913 -2.0744 -2.0741 1.4060 1.4063 1.5836 1.5836 6.8567 6.8568 9.1838 9.1855 9.3120 9.3121 9.8214 9.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1740-0.1086 ( 3498 PWs) bands (ev): -47.8014 -47.8014 -21.1119 -21.1119 -19.8254 -19.8254 -19.6491 -19.6491 -19.6480 -19.6480 -14.2094 -14.2094 -5.6769 -5.6769 -3.6728 -3.6728 -3.6563 -3.6563 -2.1348 -2.1348 1.6116 1.6116 1.6269 1.6269 6.4703 6.4703 9.3549 9.3549 9.3682 9.3682 9.5123 9.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.6348 ev ! total energy = -162.72053764 Ry Harris-Foulkes estimate = -162.72053764 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.07553455 Ry hartree contribution = 65.06515716 Ry xc contribution = -32.75285929 Ry ewald contribution = -81.95730096 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaCNO.save init_run : 19.53s CPU 10.19s WALL ( 1 calls) electrons : 671.46s CPU 348.21s WALL ( 1 calls) Called by init_run: wfcinit : 18.89s CPU 9.81s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 579.72s CPU 300.48s WALL ( 11 calls) sum_band : 91.15s CPU 47.39s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.13s CPU 0.06s WALL ( 12 calls) newd : 0.21s CPU 0.11s WALL ( 12 calls) mix_rho : 0.09s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.26s CPU 0.67s WALL ( 5980 calls) cegterg : 574.03s CPU 297.55s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 2.80s CPU 1.43s WALL ( 2860 calls) addusdens : 0.13s CPU 0.07s WALL ( 11 calls) Called by *egterg: h_psi : 461.25s CPU 239.99s WALL ( 11314 calls) s_psi : 4.56s CPU 2.36s WALL ( 11314 calls) g_psi : 0.37s CPU 0.20s WALL ( 8194 calls) cdiaghg : 100.10s CPU 51.21s WALL ( 11054 calls) cegterg:over : 8.78s CPU 4.31s WALL ( 8194 calls) cegterg:upda : 7.23s CPU 3.76s WALL ( 8194 calls) cegterg:last : 2.76s CPU 1.47s WALL ( 2860 calls) cdiaghg:chol : 5.38s CPU 2.76s WALL ( 11054 calls) cdiaghg:inve : 1.38s CPU 0.73s WALL ( 11054 calls) cdiaghg:para : 5.75s CPU 3.02s WALL ( 22108 calls) Called by h_psi: h_psi:vloc : 448.80s CPU 233.37s WALL ( 11314 calls) h_psi:vnl : 12.11s CPU 6.45s WALL ( 11314 calls) add_vuspsi : 5.56s CPU 3.03s WALL ( 11314 calls) General routines calbec : 8.66s CPU 4.53s WALL ( 14174 calls) fft : 0.26s CPU 0.14s WALL ( 356 calls) ffts : 0.08s CPU 0.04s WALL ( 92 calls) fftw : 507.70s CPU 264.05s WALL ( 1157904 calls) interpolate : 0.13s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 189.23s CPU 98.49s WALL ( 1158352 calls) PWSCF : 11m39.51s CPU 6m15.55s WALL This run was terminated on: 15:47:32 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=