Program PWSCF v.5.1.1 starts on 20Jul2015 at 6:31:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 6 674 280 59 Max 34 20 7 678 294 63 Sum 1619 917 331 32467 13755 2943 bravais-lattice index = 14 lattice parameter (alat) = 7.9598 a.u. unit-cell volume = 325.7515 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.959796 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.573555 celldm(5)= -0.573555 celldm(6)= 0.147110 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.147110 0.989120 0.000000 ) a(3) = ( -0.573555 -0.494560 0.653028 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.148728 0.765665 ) b(2) = ( 0.000000 1.011000 0.765665 ) b(3) = ( 0.000000 0.000000 1.531329 ) PseudoPot. # 1 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1531329), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3062658), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4593987), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6125316), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.7656645), wk = 0.0015625 k( 7) = ( 0.0000000 0.1263749 0.0957081), wk = 0.0031250 k( 8) = ( 0.0000000 0.1263749 0.2488410), wk = 0.0031250 k( 9) = ( 0.0000000 0.1263749 0.4019739), wk = 0.0031250 k( 10) = ( 0.0000000 0.1263749 0.5551068), wk = 0.0031250 k( 11) = ( 0.0000000 0.1263749 0.7082397), wk = 0.0031250 k( 12) = ( 0.0000000 0.1263749 -0.6699565), wk = 0.0031250 k( 13) = ( 0.0000000 0.1263749 -0.5168236), wk = 0.0031250 k( 14) = ( 0.0000000 0.1263749 -0.3636906), wk = 0.0031250 k( 15) = ( 0.0000000 0.1263749 -0.2105577), wk = 0.0031250 k( 16) = ( 0.0000000 0.1263749 -0.0574248), wk = 0.0031250 k( 17) = ( 0.0000000 0.2527499 0.1914161), wk = 0.0031250 k( 18) = ( 0.0000000 0.2527499 0.3445490), wk = 0.0031250 k( 19) = ( 0.0000000 0.2527499 0.4976819), wk = 0.0031250 k( 20) = ( 0.0000000 0.2527499 0.6508148), wk = 0.0031250 k( 21) = ( 0.0000000 0.2527499 0.8039477), wk = 0.0031250 k( 22) = ( 0.0000000 0.2527499 -0.5742484), wk = 0.0031250 k( 23) = ( 0.0000000 0.2527499 -0.4211155), wk = 0.0031250 k( 24) = ( 0.0000000 0.2527499 -0.2679826), wk = 0.0031250 k( 25) = ( 0.0000000 0.2527499 -0.1148497), wk = 0.0031250 k( 26) = ( 0.0000000 0.2527499 0.0382832), wk = 0.0031250 k( 27) = ( 0.0000000 0.3791248 0.2871242), wk = 0.0031250 k( 28) = ( 0.0000000 0.3791248 0.4402571), wk = 0.0031250 k( 29) = ( 0.0000000 0.3791248 0.5933900), wk = 0.0031250 k( 30) = ( 0.0000000 0.3791248 0.7465229), wk = 0.0031250 k( 31) = ( 0.0000000 0.3791248 0.8996558), wk = 0.0031250 k( 32) = ( 0.0000000 0.3791248 -0.4785403), wk = 0.0031250 k( 33) = ( 0.0000000 0.3791248 -0.3254074), wk = 0.0031250 k( 34) = ( 0.0000000 0.3791248 -0.1722745), wk = 0.0031250 k( 35) = ( 0.0000000 0.3791248 -0.0191416), wk = 0.0031250 k( 36) = ( 0.0000000 0.3791248 0.1339913), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5054998 -0.3828323), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5054998 -0.2296994), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5054998 -0.0765665), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0185910 0.0957081), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0185910 0.2488410), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0185910 0.4019739), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0185910 0.5551068), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0185910 0.7082397), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0185910 -0.6699565), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0185910 -0.5168236), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0185910 -0.3636906), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0185910 -0.2105577), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0185910 -0.0574248), wk = 0.0031250 k( 50) = ( 0.1250000 0.1077839 0.1914161), wk = 0.0031250 k( 51) = ( 0.1250000 0.1077839 0.3445490), wk = 0.0031250 k( 52) = ( 0.1250000 0.1077839 0.4976819), wk = 0.0031250 k( 53) = ( 0.1250000 0.1077839 0.6508148), wk = 0.0031250 k( 54) = ( 0.1250000 0.1077839 0.8039477), wk = 0.0031250 k( 55) = ( 0.1250000 0.1077839 -0.5742484), wk = 0.0031250 k( 56) = ( 0.1250000 0.1077839 -0.4211155), wk = 0.0031250 k( 57) = ( 0.1250000 0.1077839 -0.2679826), wk = 0.0031250 k( 58) = ( 0.1250000 0.1077839 -0.1148497), wk = 0.0031250 k( 59) = ( 0.1250000 0.1077839 0.0382832), wk = 0.0031250 k( 60) = ( 0.1250000 0.2341589 0.2871242), wk = 0.0031250 k( 61) = ( 0.1250000 0.2341589 0.4402571), wk = 0.0031250 k( 62) = ( 0.1250000 0.2341589 0.5933900), wk = 0.0031250 k( 63) = ( 0.1250000 0.2341589 0.7465229), wk = 0.0031250 k( 64) = ( 0.1250000 0.2341589 0.8996558), wk = 0.0031250 k( 65) = ( 0.1250000 0.2341589 -0.4785403), wk = 0.0031250 k( 66) = ( 0.1250000 0.2341589 -0.3254074), wk = 0.0031250 k( 67) = ( 0.1250000 0.2341589 -0.1722745), wk = 0.0031250 k( 68) = ( 0.1250000 0.2341589 -0.0191416), wk = 0.0031250 k( 69) = ( 0.1250000 0.2341589 0.1339913), wk = 0.0031250 k( 70) = ( 0.1250000 0.3605338 0.3828323), wk = 0.0062500 k( 71) = ( 0.1250000 0.3605338 0.5359652), wk = 0.0062500 k( 72) = ( 0.1250000 0.3605338 0.6890981), wk = 0.0062500 k( 73) = ( 0.1250000 0.3605338 -0.2296994), wk = 0.0062500 k( 74) = ( 0.1250000 0.3605338 -0.0765665), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5240908 -0.2871242), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5240908 -0.1339913), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5240908 0.0191416), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5240908 0.1722745), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5240908 0.3254074), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5240908 -1.0527887), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5240908 -0.8996558), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5240908 -0.7465229), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5240908 -0.5933900), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5240908 -0.4402571), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3977159 -0.1914161), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3977159 -0.0382832), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3977159 0.1148497), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3977159 0.2679826), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3977159 0.4211155), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3977159 -0.9570807), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3977159 -0.8039477), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3977159 -0.6508148), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3977159 -0.4976819), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3977159 -0.3445490), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2713409 -0.0957081), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2713409 0.0574248), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2713409 0.2105577), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2713409 0.3636906), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2713409 0.5168236), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2713409 -0.8613726), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2713409 -0.7082397), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2713409 -0.5551068), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2713409 -0.4019739), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2713409 -0.2488410), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1449660 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1449660 0.1531329), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1449660 0.3062658), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1449660 0.4593987), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1449660 0.6125316), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1449660 -0.7656645), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0371821 0.1914161), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0371821 0.3445490), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0371821 0.4976819), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0371821 0.6508148), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0371821 0.8039477), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0371821 -0.5742484), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0371821 -0.4211155), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0371821 -0.2679826), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0371821 -0.1148497), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0371821 0.0382832), wk = 0.0031250 k( 121) = ( 0.2500000 0.0891929 0.2871242), wk = 0.0031250 k( 122) = ( 0.2500000 0.0891929 0.4402571), wk = 0.0031250 k( 123) = ( 0.2500000 0.0891929 0.5933900), wk = 0.0031250 k( 124) = ( 0.2500000 0.0891929 0.7465229), wk = 0.0031250 k( 125) = ( 0.2500000 0.0891929 0.8996558), wk = 0.0031250 k( 126) = ( 0.2500000 0.0891929 -0.4785403), wk = 0.0031250 k( 127) = ( 0.2500000 0.0891929 -0.3254074), wk = 0.0031250 k( 128) = ( 0.2500000 0.0891929 -0.1722745), wk = 0.0031250 k( 129) = ( 0.2500000 0.0891929 -0.0191416), wk = 0.0031250 k( 130) = ( 0.2500000 0.0891929 0.1339913), wk = 0.0031250 k( 131) = ( 0.2500000 0.2155678 0.3828323), wk = 0.0062500 k( 132) = ( 0.2500000 0.2155678 0.5359652), wk = 0.0062500 k( 133) = ( 0.2500000 0.2155678 0.6890981), wk = 0.0062500 k( 134) = ( 0.2500000 0.2155678 -0.2296994), wk = 0.0062500 k( 135) = ( 0.2500000 0.2155678 -0.0765665), wk = 0.0062500 k( 136) = ( 0.2500000 0.3419428 0.4785403), wk = 0.0031250 k( 137) = ( 0.2500000 0.3419428 0.6316732), wk = 0.0031250 k( 138) = ( 0.2500000 0.3419428 0.7848061), wk = 0.0031250 k( 139) = ( 0.2500000 0.3419428 0.9379390), wk = 0.0031250 k( 140) = ( 0.2500000 0.3419428 1.0910719), wk = 0.0031250 k( 141) = ( 0.2500000 0.3419428 -0.2871242), wk = 0.0031250 k( 142) = ( 0.2500000 0.3419428 -0.1339913), wk = 0.0031250 k( 143) = ( 0.2500000 0.3419428 0.0191416), wk = 0.0031250 k( 144) = ( 0.2500000 0.3419428 0.1722745), wk = 0.0031250 k( 145) = ( 0.2500000 0.3419428 0.3254074), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5426818 -0.1914161), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5426818 -0.0382832), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5426818 0.1148497), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5426818 0.2679826), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5426818 0.4211155), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5426818 -0.9570807), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5426818 -0.8039477), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5426818 -0.6508148), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5426818 -0.4976819), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5426818 -0.3445490), wk = 0.0031250 k( 156) = ( 0.2500000 -0.4163069 -0.0957081), wk = 0.0031250 k( 157) = ( 0.2500000 -0.4163069 0.0574248), wk = 0.0031250 k( 158) = ( 0.2500000 -0.4163069 0.2105577), wk = 0.0031250 k( 159) = ( 0.2500000 -0.4163069 0.3636906), wk = 0.0031250 k( 160) = ( 0.2500000 -0.4163069 0.5168236), wk = 0.0031250 k( 161) = ( 0.2500000 -0.4163069 -0.8613726), wk = 0.0031250 k( 162) = ( 0.2500000 -0.4163069 -0.7082397), wk = 0.0031250 k( 163) = ( 0.2500000 -0.4163069 -0.5551068), wk = 0.0031250 k( 164) = ( 0.2500000 -0.4163069 -0.4019739), wk = 0.0031250 k( 165) = ( 0.2500000 -0.4163069 -0.2488410), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2899320 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2899320 0.1531329), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2899320 0.3062658), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2899320 0.4593987), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2899320 0.6125316), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2899320 -0.7656645), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1635570 0.0957081), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1635570 0.2488410), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1635570 0.4019739), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1635570 0.5551068), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1635570 0.7082397), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1635570 -0.6699565), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1635570 -0.5168236), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1635570 -0.3636906), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1635570 -0.2105577), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1635570 -0.0574248), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0557731 0.2871242), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0557731 0.4402571), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0557731 0.5933900), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0557731 0.7465229), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0557731 0.8996558), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0557731 -0.4785403), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0557731 -0.3254074), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0557731 -0.1722745), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0557731 -0.0191416), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0557731 0.1339913), wk = 0.0031250 k( 192) = ( 0.3750000 0.0706018 0.3828323), wk = 0.0062500 k( 193) = ( 0.3750000 0.0706018 0.5359652), wk = 0.0062500 k( 194) = ( 0.3750000 0.0706018 0.6890981), wk = 0.0062500 k( 195) = ( 0.3750000 0.0706018 -0.2296994), wk = 0.0062500 k( 196) = ( 0.3750000 0.0706018 -0.0765665), wk = 0.0062500 k( 197) = ( 0.3750000 0.1969768 0.4785403), wk = 0.0031250 k( 198) = ( 0.3750000 0.1969768 0.6316732), wk = 0.0031250 k( 199) = ( 0.3750000 0.1969768 0.7848061), wk = 0.0031250 k( 200) = ( 0.3750000 0.1969768 0.9379390), wk = 0.0031250 k( 201) = ( 0.3750000 0.1969768 1.0910719), wk = 0.0031250 k( 202) = ( 0.3750000 0.1969768 -0.2871242), wk = 0.0031250 k( 203) = ( 0.3750000 0.1969768 -0.1339913), wk = 0.0031250 k( 204) = ( 0.3750000 0.1969768 0.0191416), wk = 0.0031250 k( 205) = ( 0.3750000 0.1969768 0.1722745), wk = 0.0031250 k( 206) = ( 0.3750000 0.1969768 0.3254074), wk = 0.0031250 k( 207) = ( 0.3750000 0.3233517 0.5742484), wk = 0.0031250 k( 208) = ( 0.3750000 0.3233517 0.7273813), wk = 0.0031250 k( 209) = ( 0.3750000 0.3233517 0.8805142), wk = 0.0031250 k( 210) = ( 0.3750000 0.3233517 1.0336471), wk = 0.0031250 k( 211) = ( 0.3750000 0.3233517 1.1867800), wk = 0.0031250 k( 212) = ( 0.3750000 0.3233517 -0.1914161), wk = 0.0031250 k( 213) = ( 0.3750000 0.3233517 -0.0382832), wk = 0.0031250 k( 214) = ( 0.3750000 0.3233517 0.1148497), wk = 0.0031250 k( 215) = ( 0.3750000 0.3233517 0.2679826), wk = 0.0031250 k( 216) = ( 0.3750000 0.3233517 0.4211155), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5612729 -0.0957081), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5612729 0.0574248), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5612729 0.2105577), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5612729 0.3636906), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5612729 0.5168236), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5612729 -0.8613726), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5612729 -0.7082397), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5612729 -0.5551068), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5612729 -0.4019739), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5612729 -0.2488410), wk = 0.0031250 k( 227) = ( 0.3750000 -0.4348979 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.4348979 0.1531329), wk = 0.0062500 k( 229) = ( 0.3750000 -0.4348979 0.3062658), wk = 0.0062500 k( 230) = ( 0.3750000 -0.4348979 0.4593987), wk = 0.0062500 k( 231) = ( 0.3750000 -0.4348979 0.6125316), wk = 0.0062500 k( 232) = ( 0.3750000 -0.4348979 -0.7656645), wk = 0.0031250 k( 233) = ( 0.3750000 -0.3085230 0.0957081), wk = 0.0031250 k( 234) = ( 0.3750000 -0.3085230 0.2488410), wk = 0.0031250 k( 235) = ( 0.3750000 -0.3085230 0.4019739), wk = 0.0031250 k( 236) = ( 0.3750000 -0.3085230 0.5551068), wk = 0.0031250 k( 237) = ( 0.3750000 -0.3085230 0.7082397), wk = 0.0031250 k( 238) = ( 0.3750000 -0.3085230 -0.6699565), wk = 0.0031250 k( 239) = ( 0.3750000 -0.3085230 -0.5168236), wk = 0.0031250 k( 240) = ( 0.3750000 -0.3085230 -0.3636906), wk = 0.0031250 k( 241) = ( 0.3750000 -0.3085230 -0.2105577), wk = 0.0031250 k( 242) = ( 0.3750000 -0.3085230 -0.0574248), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1821480 0.1914161), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1821480 0.3445490), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1821480 0.4976819), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1821480 0.6508148), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1821480 0.8039477), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1821480 -0.5742484), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1821480 -0.4211155), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1821480 -0.2679826), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1821480 -0.1148497), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1821480 0.0382832), wk = 0.0031250 k( 253) = ( -0.5000000 0.0743641 -0.3828323), wk = 0.0031250 k( 254) = ( -0.5000000 0.0743641 -0.2296994), wk = 0.0062500 k( 255) = ( -0.5000000 0.0743641 -0.0765665), wk = 0.0062500 k( 256) = ( -0.5000000 0.2007391 -0.2871242), wk = 0.0031250 k( 257) = ( -0.5000000 0.2007391 -0.1339913), wk = 0.0031250 k( 258) = ( -0.5000000 0.2007391 0.0191416), wk = 0.0031250 k( 259) = ( -0.5000000 0.2007391 0.1722745), wk = 0.0031250 k( 260) = ( -0.5000000 0.2007391 0.3254074), wk = 0.0031250 k( 261) = ( -0.5000000 0.2007391 -1.0527887), wk = 0.0031250 k( 262) = ( -0.5000000 0.2007391 -0.8996558), wk = 0.0031250 k( 263) = ( -0.5000000 0.2007391 -0.7465229), wk = 0.0031250 k( 264) = ( -0.5000000 0.2007391 -0.5933900), wk = 0.0031250 k( 265) = ( -0.5000000 0.2007391 -0.4402571), wk = 0.0031250 k( 266) = ( -0.5000000 0.3271140 -0.1914161), wk = 0.0031250 k( 267) = ( -0.5000000 0.3271140 -0.0382832), wk = 0.0031250 k( 268) = ( -0.5000000 0.3271140 0.1148497), wk = 0.0031250 k( 269) = ( -0.5000000 0.3271140 0.2679826), wk = 0.0031250 k( 270) = ( -0.5000000 0.3271140 0.4211155), wk = 0.0031250 k( 271) = ( -0.5000000 0.3271140 -0.9570807), wk = 0.0031250 k( 272) = ( -0.5000000 0.3271140 -0.8039477), wk = 0.0031250 k( 273) = ( -0.5000000 0.3271140 -0.6508148), wk = 0.0031250 k( 274) = ( -0.5000000 0.3271140 -0.4976819), wk = 0.0031250 k( 275) = ( -0.5000000 0.3271140 -0.3445490), wk = 0.0031250 k( 276) = ( -0.5000000 0.4534890 -0.0957081), wk = 0.0031250 k( 277) = ( -0.5000000 0.4534890 0.0574248), wk = 0.0031250 k( 278) = ( -0.5000000 0.4534890 0.2105577), wk = 0.0031250 k( 279) = ( -0.5000000 0.4534890 0.3636906), wk = 0.0031250 k( 280) = ( -0.5000000 0.4534890 0.5168236), wk = 0.0031250 k( 281) = ( -0.5000000 0.4534890 -0.8613726), wk = 0.0031250 k( 282) = ( -0.5000000 0.4534890 -0.7082397), wk = 0.0031250 k( 283) = ( -0.5000000 0.4534890 -0.5551068), wk = 0.0031250 k( 284) = ( -0.5000000 0.4534890 -0.4019739), wk = 0.0031250 k( 285) = ( -0.5000000 0.4534890 -0.2488410), wk = 0.0031250 k( 286) = ( -0.5000000 -0.4311356 -0.7656645), wk = 0.0015625 k( 287) = ( -0.5000000 -0.4311356 -0.6125316), wk = 0.0031250 k( 288) = ( -0.5000000 -0.4311356 -0.4593987), wk = 0.0031250 k( 289) = ( -0.5000000 -0.4311356 -0.3062658), wk = 0.0031250 k( 290) = ( -0.5000000 -0.4311356 -0.1531329), wk = 0.0031250 k( 291) = ( -0.5000000 -0.4311356 -1.5313290), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 -0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 32467 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13755 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 78, 26) NL pseudopotentials 0.04 Mb ( 39, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 678) G-vector shells 0.00 Mb ( 307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 78, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 17.99506, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 76.7 secs total energy = -99.87451947 Ry Harris-Foulkes estimate = -100.15329696 Ry estimated scf accuracy < 0.70347445 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 2.0 total cpu time spent up to now is 93.2 secs total energy = -99.87538257 Ry Harris-Foulkes estimate = -99.93211531 Ry estimated scf accuracy < 0.11579023 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 5.6 total cpu time spent up to now is 124.4 secs total energy = -99.90874883 Ry Harris-Foulkes estimate = -99.91708454 Ry estimated scf accuracy < 0.01757567 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 4.9 total cpu time spent up to now is 147.8 secs total energy = -99.91257160 Ry Harris-Foulkes estimate = -99.91490978 Ry estimated scf accuracy < 0.00832140 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 3.4 total cpu time spent up to now is 166.6 secs total energy = -99.91267999 Ry Harris-Foulkes estimate = -99.91328414 Ry estimated scf accuracy < 0.00108760 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-06, avg # of iterations = 5.8 total cpu time spent up to now is 197.8 secs total energy = -99.91305881 Ry Harris-Foulkes estimate = -99.91308836 Ry estimated scf accuracy < 0.00008890 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 1.6 total cpu time spent up to now is 212.5 secs total energy = -99.91305290 Ry Harris-Foulkes estimate = -99.91306501 Ry estimated scf accuracy < 0.00002011 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 4.2 total cpu time spent up to now is 236.1 secs total energy = -99.91306327 Ry Harris-Foulkes estimate = -99.91306562 Ry estimated scf accuracy < 0.00000566 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 251.6 secs total energy = -99.91306340 Ry Harris-Foulkes estimate = -99.91306376 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 272.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -34.1987 -34.1987 -15.4230 -15.4230 -15.0786 -15.0786 -14.9810 -14.9810 -8.2528 -8.2528 2.2251 2.2251 2.9086 2.9086 3.6806 3.6806 3.6900 3.6900 8.3984 8.3985 8.4030 8.4030 9.2904 9.2904 10.0865 10.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 1705 PWs) bands (ev): -34.1973 -34.1973 -15.4325 -15.4325 -15.0906 -15.0906 -14.9859 -14.9859 -8.1963 -8.1963 2.1507 2.1507 2.7894 2.7894 3.5698 3.5698 3.6010 3.6010 8.1432 8.1432 8.8009 8.8009 9.5949 9.5949 10.3409 10.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3063 ( 1727 PWs) bands (ev): -34.1936 -34.1936 -15.4555 -15.4555 -15.1185 -15.1185 -14.9975 -14.9975 -8.0765 -8.0765 1.9485 1.9485 2.5372 2.5372 3.4188 3.4188 3.5198 3.5198 7.5746 7.5746 9.8580 9.8580 10.3597 10.3597 10.6706 10.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4594 ( 1715 PWs) bands (ev): -34.1889 -34.1889 -15.4798 -15.4798 -15.1469 -15.1469 -15.0105 -15.0105 -7.9883 -7.9883 1.8530 1.8530 2.3073 2.3073 3.2532 3.2532 3.6599 3.6599 7.0061 7.0061 10.9926 10.9926 11.2327 11.2327 11.2618 11.2618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6125 ( 1718 PWs) bands (ev): -34.1852 -34.1852 -15.4961 -15.4961 -15.1656 -15.1656 -15.0204 -15.0204 -7.9682 -7.9682 1.9811 1.9811 2.1670 2.1670 3.1544 3.1544 3.8118 3.8118 6.6157 6.6157 11.1645 11.1645 11.2317 11.2317 11.8316 11.8316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7657 ( 1736 PWs) bands (ev): -34.1838 -34.1838 -15.5016 -15.5016 -15.1719 -15.1719 -15.0241 -15.0241 -7.9728 -7.9728 2.0924 2.0924 2.1226 2.1226 3.1234 3.1234 3.8634 3.8634 6.4788 6.4788 10.9358 10.9359 11.2909 11.2913 12.0158 12.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.0957 ( 1712 PWs) bands (ev): -34.1974 -34.1974 -15.4322 -15.4322 -15.0891 -15.0891 -14.9879 -14.9879 -8.1964 -8.1964 1.8979 1.8979 3.0753 3.0753 3.5539 3.5539 3.6187 3.6187 8.5105 8.5105 8.6232 8.6232 9.4809 9.4809 10.4047 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.2488 ( 1721 PWs) bands (ev): -34.1946 -34.1946 -15.4509 -15.4509 -15.1111 -15.1111 -14.9958 -14.9958 -8.0936 -8.0936 1.7677 1.7677 2.7542 2.7542 3.3776 3.3776 3.6021 3.6021 8.0873 8.0873 9.4145 9.4145 10.0876 10.0876 10.7838 10.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.4020 ( 1721 PWs) bands (ev): -34.1904 -34.1904 -15.4748 -15.4748 -15.1385 -15.1385 -15.0076 -15.0076 -7.9905 -7.9905 1.6643 1.6643 2.4280 2.4280 3.1972 3.1972 3.7185 3.7185 7.5247 7.5247 10.7243 10.7243 10.9384 10.9384 11.0815 11.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.5551 ( 1722 PWs) bands (ev): -34.1864 -34.1864 -15.4923 -15.4923 -15.1596 -15.1596 -15.0191 -15.0191 -7.9529 -7.9529 1.7594 1.7594 2.2244 2.2244 3.0618 3.0618 3.8987 3.8987 7.0818 7.0818 11.1289 11.1289 11.3641 11.3642 11.6151 11.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.7082 ( 1723 PWs) bands (ev): -34.1842 -34.1842 -15.4999 -15.4999 -15.1697 -15.1697 -15.0256 -15.0256 -7.9584 -7.9584 1.9252 1.9252 2.1464 2.1464 2.9884 2.9884 4.0058 4.0058 6.8595 6.8595 10.7426 10.7426 11.4163 11.4163 11.8716 11.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1264-0.6700 ( 1720 PWs) bands (ev): -34.1845 -34.1845 -15.4988 -15.4988 -15.1682 -15.1682 -15.0246 -15.0246 -7.9563 -7.9563 1.8951 1.8951 2.1552 2.1552 2.9999 2.9999 3.9903 3.9903 6.8918 6.8918 10.8002 10.8002 11.4165 11.4165 11.8408 11.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.5168 ( 1724 PWs) bands (ev): -34.1873 -34.1873 -15.4888 -15.4888 -15.1553 -15.1553 -15.0165 -15.0165 -7.9561 -7.9561 1.7179 1.7179 2.2631 2.2631 3.0902 3.0902 3.8561 3.8561 7.1743 7.1743 11.2223 11.2223 11.3880 11.3880 11.4849 11.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.3637 ( 1719 PWs) bands (ev): -34.1915 -34.1915 -15.4691 -15.4691 -15.1319 -15.1319 -15.0045 -15.0045 -8.0113 -8.0113 1.6748 1.6748 2.4994 2.4994 3.2394 3.2394 3.6776 3.6776 7.6603 7.6603 10.3693 10.3693 10.7258 10.7258 11.0087 11.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.2106 ( 1721 PWs) bands (ev): -34.1955 -34.1955 -15.4453 -15.4453 -15.1045 -15.1045 -14.9933 -14.9933 -8.1233 -8.1233 1.8065 1.8065 2.8455 2.8455 3.4244 3.4244 3.5966 3.5966 8.2236 8.2236 9.1505 9.1505 9.8983 9.8983 10.7029 10.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.0574 ( 1707 PWs) bands (ev): -34.1977 -34.1977 -15.4297 -15.4297 -15.0862 -15.0862 -14.9870 -14.9870 -8.2106 -8.2106 1.9141 1.9141 3.1197 3.1197 3.5871 3.5871 3.6254 3.6254 8.4586 8.4586 8.6383 8.6383 9.4059 9.4059 10.3146 10.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.1914 ( 1724 PWs) bands (ev): -34.1940 -34.1940 -15.4563 -15.4563 -15.1141 -15.1141 -15.0009 -15.0009 -8.0591 -8.0591 1.3925 1.3925 2.9162 2.9162 3.2687 3.2687 3.7788 3.7788 8.8830 8.8830 9.2402 9.2403 10.0202 10.0202 11.1686 11.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.3445 ( 1723 PWs) bands (ev): -34.1910 -34.1910 -15.4768 -15.4768 -15.1347 -15.1347 -15.0077 -15.0077 -7.9612 -7.9612 1.2885 1.2885 2.5947 2.5947 3.0850 3.0850 3.8509 3.8509 8.5339 8.5339 10.2402 10.2402 10.7520 10.7520 11.4493 11.4493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.4977 ( 1719 PWs) bands (ev): -34.1878 -34.1878 -15.4914 -15.4914 -15.1530 -15.1530 -15.0181 -15.0181 -7.9156 -7.9156 1.3346 1.3346 2.3675 2.3675 2.9334 2.9334 4.0303 4.0303 8.1045 8.1045 10.9083 10.9083 11.3563 11.3563 11.6503 11.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.6508 ( 1721 PWs) bands (ev): -34.1855 -34.1855 -15.4964 -15.4964 -15.1638 -15.1638 -15.0271 -15.0271 -7.9248 -7.9248 1.4965 1.4965 2.2879 2.2879 2.8276 2.8276 4.1974 4.1974 7.8350 7.8350 10.3076 10.3076 11.5315 11.5315 11.7196 11.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.8039 ( 1718 PWs) bands (ev): -34.1850 -34.1850 -15.4969 -15.4969 -15.1659 -15.1659 -15.0292 -15.0292 -7.9315 -7.9315 1.5462 1.5462 2.2870 2.2870 2.7994 2.7994 4.2367 4.2367 7.7788 7.7788 10.1850 10.1850 11.5450 11.5450 11.6172 11.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527-0.5742 ( 1714 PWs) bands (ev): -34.1865 -34.1865 -15.4948 -15.4948 -15.1594 -15.1594 -15.0231 -15.0231 -7.9167 -7.9167 1.4149 1.4149 2.3100 2.3100 2.8744 2.8744 4.1244 4.1244 7.9451 7.9451 10.5547 10.5547 11.4863 11.4863 11.7902 11.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527-0.4211 ( 1717 PWs) bands (ev): -34.1894 -34.1894 -15.4854 -15.4854 -15.1446 -15.1446 -15.0127 -15.0127 -7.9294 -7.9294 1.2875 1.2875 2.4635 2.4635 3.0036 3.0036 3.9330 3.9330 8.3054 8.3054 10.9101 10.9101 11.1089 11.1089 11.3331 11.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527-0.2680 ( 1721 PWs) bands (ev): -34.1926 -34.1926 -15.4666 -15.4666 -15.1242 -15.1242 -15.0036 -15.0036 -8.0076 -8.0076 1.3309 1.3309 2.7524 2.7524 3.1752 3.1752 3.7980 3.7980 8.7630 8.7630 9.6387 9.6387 10.3663 10.3663 11.3608 11.3608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527-0.1148 ( 1719 PWs) bands (ev): -34.1950 -34.1950 -15.4479 -15.4479 -15.1060 -15.1060 -14.9994 -14.9994 -8.1030 -8.1030 1.4481 1.4481 3.0522 3.0522 3.3557 3.3557 3.7841 3.7841 8.6638 8.6638 9.2815 9.2815 9.7626 9.7626 10.8517 10.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.0383 ( 1716 PWs) bands (ev): -34.1955 -34.1955 -15.4432 -15.4432 -15.1013 -15.1013 -14.9988 -14.9988 -8.1283 -8.1283 1.4798 1.4798 3.1268 3.1268 3.4139 3.4139 3.7948 3.7948 8.4893 8.4893 9.3772 9.3772 9.6214 9.6214 10.6191 10.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.2871 ( 1719 PWs) bands (ev): -34.1906 -34.1906 -15.4834 -15.4834 -15.1376 -15.1376 -15.0108 -15.0108 -7.9193 -7.9193 0.9964 0.9964 2.6331 2.6331 3.0168 3.0168 4.0032 4.0032 9.5382 9.5382 10.1637 10.1637 10.7379 10.7379 11.5634 11.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.4403 ( 1719 PWs) bands (ev): -34.1888 -34.1888 -15.4939 -15.4939 -15.1482 -15.1482 -15.0158 -15.0158 -7.8769 -7.8769 0.9792 0.9792 2.4926 2.4926 2.8946 2.8946 4.0866 4.0866 9.3751 9.3751 10.7323 10.7323 11.1611 11.1611 11.3037 11.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.5934 ( 1717 PWs) bands (ev): -34.1873 -34.1873 -15.4933 -15.4933 -15.1551 -15.1551 -15.0241 -15.0241 -7.8952 -7.8952 1.1087 1.1087 2.4632 2.4632 2.7843 2.7843 4.2715 4.2715 9.1220 9.1220 9.9205 9.9205 11.1708 11.1708 11.9783 11.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.7465 ( 1728 PWs) bands (ev): -34.1867 -34.1867 -15.4902 -15.4902 -15.1576 -15.1576 -15.0292 -15.0292 -7.9195 -7.9195 1.2091 1.2091 2.5178 2.5178 2.7011 2.7011 4.3823 4.3823 9.0202 9.0202 9.5604 9.5604 11.0687 11.0687 11.5353 11.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.8997 ( 1716 PWs) bands (ev): -34.1871 -34.1871 -15.4923 -15.4923 -15.1561 -15.1561 -15.0259 -15.0259 -7.9035 -7.9035 1.1450 1.1450 2.4746 2.4746 2.7586 2.7586 4.3128 4.3128 9.0810 9.0810 9.7778 9.7778 11.1359 11.1360 11.8262 11.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.4785 ( 1719 PWs) bands (ev): -34.1884 -34.1884 -15.4946 -15.4946 -15.1504 -15.1504 -15.0177 -15.0177 -7.8770 -7.8770 1.0021 1.0021 2.4734 2.4734 2.8655 2.8655 4.1297 4.1297 9.3015 9.3015 10.5153 10.5153 11.2123 11.2123 11.5797 11.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.3254 ( 1719 PWs) bands (ev): -34.1902 -34.1902 -15.4870 -15.4870 -15.1404 -15.1404 -15.0115 -15.0115 -7.9028 -7.9028 0.9765 0.9765 2.5903 2.5903 2.9866 2.9866 4.0074 4.0074 9.5603 9.5603 10.3328 10.3329 10.8791 10.8791 11.4684 11.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.1723 ( 1716 PWs) bands (ev): -34.1917 -34.1917 -15.4712 -15.4712 -15.1290 -15.1290 -15.0106 -15.0106 -7.9783 -7.9783 1.0865 1.0865 2.7723 2.7723 3.0923 3.0923 4.0523 4.0523 9.0686 9.0686 10.1495 10.1495 10.3635 10.3635 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.0191 ( 1716 PWs) bands (ev): -34.1924 -34.1924 -15.4612 -15.4612 -15.1225 -15.1225 -15.0121 -15.0121 -8.0274 -8.0274 1.1671 1.1671 2.8925 2.8925 3.1353 3.1353 4.1382 4.1382 8.6622 8.6622 10.0091 10.0091 10.3878 10.3878 10.9371 10.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.1340 ( 1711 PWs) bands (ev): -34.1920 -34.1920 -15.4675 -15.4675 -15.1266 -15.1266 -15.0110 -15.0110 -7.9963 -7.9963 1.1161 1.1161 2.8152 2.8152 3.1098 3.1098 4.0800 4.0800 8.9128 8.9128 10.1326 10.1326 10.3298 10.3298 11.2594 11.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-0.3828 ( 1722 PWs) bands (ev): -34.1892 -34.1892 -15.4956 -15.4956 -15.1466 -15.1466 -15.0143 -15.0143 -7.8606 -7.8606 0.8460 0.8460 2.5205 2.5205 2.9200 2.9200 4.0901 4.0901 10.1387 10.1387 10.9460 10.9465 11.1552 11.1567 11.3469 11.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-0.2297 ( 1717 PWs) bands (ev): -34.1892 -34.1892 -15.4896 -15.4896 -15.1454 -15.1454 -15.0172 -15.0172 -7.8916 -7.8916 0.9248 0.9248 2.5681 2.5681 2.9019 2.9019 4.1813 4.1813 9.6464 9.6464 10.5771 10.5771 10.8725 10.8725 11.3537 11.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-0.0766 ( 1718 PWs) bands (ev): -34.1892 -34.1892 -15.4798 -15.4798 -15.1432 -15.1432 -15.0221 -15.0221 -7.9413 -7.9413 1.0472 1.0472 2.6892 2.6892 2.8434 2.8434 4.3320 4.3320 9.1010 9.1010 10.4092 10.4092 10.5704 10.5704 11.3348 11.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186 0.0957 ( 1712 PWs) bands (ev): -34.1974 -34.1974 -15.4322 -15.4322 -15.0891 -15.0891 -14.9879 -14.9879 -8.1964 -8.1964 1.8979 1.8979 3.0753 3.0753 3.5539 3.5539 3.6187 3.6187 8.5105 8.5105 8.6232 8.6232 9.4809 9.4810 10.4047 10.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186 0.2488 ( 1721 PWs) bands (ev): -34.1946 -34.1946 -15.4509 -15.4509 -15.1111 -15.1111 -14.9958 -14.9958 -8.0936 -8.0936 1.7677 1.7677 2.7542 2.7542 3.3776 3.3776 3.6021 3.6021 8.0873 8.0873 9.4145 9.4145 10.0876 10.0876 10.7838 10.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186 0.4020 ( 1721 PWs) bands (ev): -34.1904 -34.1904 -15.4748 -15.4748 -15.1385 -15.1385 -15.0076 -15.0076 -7.9905 -7.9905 1.6643 1.6643 2.4280 2.4280 3.1972 3.1972 3.7185 3.7185 7.5247 7.5247 10.7243 10.7244 10.9384 10.9384 11.0815 11.0815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186 0.5551 ( 1722 PWs) bands (ev): -34.1864 -34.1864 -15.4923 -15.4923 -15.1596 -15.1596 -15.0191 -15.0191 -7.9529 -7.9529 1.7594 1.7594 2.2244 2.2244 3.0618 3.0618 3.8987 3.8987 7.0818 7.0818 11.1288 11.1289 11.3641 11.3642 11.6151 11.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186 0.7082 ( 1723 PWs) bands (ev): -34.1842 -34.1842 -15.4999 -15.4999 -15.1697 -15.1697 -15.0256 -15.0256 -7.9584 -7.9584 1.9252 1.9252 2.1464 2.1464 2.9884 2.9884 4.0058 4.0058 6.8595 6.8595 10.7426 10.7427 11.4163 11.4163 11.8716 11.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186-0.6700 ( 1720 PWs) bands (ev): -34.1845 -34.1845 -15.4988 -15.4988 -15.1682 -15.1682 -15.0246 -15.0246 -7.9563 -7.9563 1.8951 1.8951 2.1552 2.1552 2.9999 2.9999 3.9903 3.9903 6.8918 6.8918 10.8002 10.8002 11.4165 11.4165 11.8408 11.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186-0.5168 ( 1724 PWs) bands (ev): -34.1873 -34.1873 -15.4888 -15.4888 -15.1553 -15.1553 -15.0165 -15.0165 -7.9561 -7.9561 1.7179 1.7179 2.2631 2.2631 3.0902 3.0902 3.8561 3.8561 7.1743 7.1743 11.2223 11.2223 11.3880 11.3880 11.4849 11.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186-0.3637 ( 1719 PWs) bands (ev): -34.1915 -34.1915 -15.4691 -15.4691 -15.1319 -15.1319 -15.0045 -15.0045 -8.0113 -8.0113 1.6748 1.6748 2.4994 2.4994 3.2394 3.2394 3.6776 3.6776 7.6603 7.6603 10.3693 10.3694 10.7258 10.7258 11.0087 11.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186-0.2106 ( 1721 PWs) bands (ev): -34.1955 -34.1955 -15.4453 -15.4453 -15.1045 -15.1045 -14.9933 -14.9933 -8.1233 -8.1233 1.8065 1.8065 2.8455 2.8455 3.4244 3.4244 3.5966 3.5966 8.2236 8.2236 9.1505 9.1505 9.8983 9.8983 10.7029 10.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0186-0.0574 ( 1707 PWs) bands (ev): -34.1977 -34.1977 -15.4297 -15.4297 -15.0862 -15.0862 -14.9870 -14.9870 -8.2106 -8.2106 1.9141 1.9141 3.1197 3.1197 3.5871 3.5871 3.6254 3.6254 8.4586 8.4587 8.6383 8.6383 9.4059 9.4059 10.3146 10.3148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078 0.1914 ( 1718 PWs) bands (ev): -34.1956 -34.1956 -15.4426 -15.4426 -15.1007 -15.1007 -14.9988 -14.9988 -8.1316 -8.1316 1.4840 1.4840 3.1363 3.1363 3.4222 3.4222 3.7965 3.7965 8.4663 8.4663 9.3923 9.3923 9.6019 9.6019 10.5868 10.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078 0.3445 ( 1722 PWs) bands (ev): -34.1917 -34.1917 -15.4656 -15.4656 -15.1296 -15.1296 -15.0068 -15.0068 -8.0205 -8.0205 1.4278 1.4278 2.7213 2.7213 3.1999 3.1999 3.8681 3.8681 7.9219 7.9219 10.4752 10.4752 10.4810 10.4810 10.8826 10.8826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078 0.4977 ( 1724 PWs) bands (ev): -34.1875 -34.1875 -15.4866 -15.4866 -15.1549 -15.1549 -15.0163 -15.0163 -7.9601 -7.9601 1.5144 1.5144 2.4491 2.4491 3.0134 3.0134 4.0173 4.0173 7.4318 7.4318 10.8147 10.8147 11.2073 11.2073 11.3686 11.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078 0.6508 ( 1728 PWs) bands (ev): -34.1845 -34.1845 -15.4986 -15.4986 -15.1690 -15.1690 -15.0233 -15.0233 -7.9589 -7.9589 1.7595 1.7595 2.2673 2.2673 2.9078 2.9078 4.1585 4.1585 7.1300 7.1300 10.1889 10.1889 11.3780 11.3780 11.9044 11.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078 0.8039 ( 1723 PWs) bands (ev): -34.1838 -34.1838 -15.5009 -15.5009 -15.1717 -15.1717 -15.0248 -15.0248 -7.9634 -7.9634 1.8624 1.8624 2.2021 2.2021 2.8870 2.8870 4.1916 4.1916 7.0676 7.0676 10.0605 10.0606 11.3944 11.3951 12.2740 12.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078-0.5742 ( 1718 PWs) bands (ev): -34.1857 -34.1857 -15.4938 -15.4938 -15.1634 -15.1634 -15.0202 -15.0202 -7.9551 -7.9551 1.6277 1.6277 2.3517 2.3517 2.9498 2.9498 4.0968 4.0968 7.2528 7.2528 10.4462 10.4462 11.3140 11.3140 11.6938 11.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078-0.4211 ( 1722 PWs) bands (ev): -34.1896 -34.1896 -15.4769 -15.4769 -15.1434 -15.1434 -15.0116 -15.0116 -7.9810 -7.9810 1.4457 1.4457 2.5687 2.5687 3.0978 3.0978 3.9358 3.9358 7.6591 7.6591 10.9485 10.9485 11.0121 11.0121 11.1187 11.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078-0.2680 ( 1716 PWs) bands (ev): -34.1938 -34.1938 -15.4536 -15.4536 -15.1148 -15.1148 -15.0024 -15.0024 -8.0741 -8.0741 1.4481 1.4481 2.9130 2.9130 3.3122 3.3122 3.8228 3.8228 8.2004 8.2004 9.8830 9.8830 10.0129 10.0129 10.7323 10.7323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078-0.1148 ( 1708 PWs) bands (ev): -34.1969 -34.1969 -15.4341 -15.4341 -15.0895 -15.0895 -14.9962 -14.9962 -8.1799 -8.1799 1.5158 1.5158 3.3617 3.3617 3.5123 3.5123 3.7713 3.7713 8.6841 8.6841 9.0418 9.0418 9.2909 9.2909 10.4341 10.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1078 0.0383 ( 1709 PWs) bands (ev): -34.1975 -34.1975 -15.4296 -15.4296 -15.0832 -15.0832 -14.9949 -14.9949 -8.2074 -8.2074 1.5333 1.5333 3.5361 3.5361 3.5644 3.5644 3.7260 3.7260 8.8163 8.8164 8.8593 8.8593 9.1148 9.1148 10.3010 10.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342 0.2871 ( 1714 PWs) bands (ev): -34.1922 -34.1922 -15.4645 -15.4645 -15.1246 -15.1246 -15.0115 -15.0115 -8.0112 -8.0112 1.1406 1.1406 2.8516 2.8516 3.1228 3.1228 4.1064 4.1064 8.7897 8.7897 10.0798 10.0798 10.3484 10.3484 11.1100 11.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342 0.4403 ( 1727 PWs) bands (ev): -34.1886 -34.1886 -15.4842 -15.4842 -15.1491 -15.1491 -15.0170 -15.0170 -7.9409 -7.9409 1.2087 1.2087 2.6052 2.6052 2.8938 2.8938 4.1646 4.1646 8.3260 8.3260 10.5494 10.5494 11.0251 11.0251 11.3640 11.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342 0.5934 ( 1725 PWs) bands (ev): -34.1855 -34.1855 -15.4960 -15.4960 -15.1650 -15.1650 -15.0230 -15.0230 -7.9354 -7.9354 1.4408 1.4408 2.4426 2.4426 2.7473 2.7473 4.2981 4.2981 7.9856 7.9856 9.6569 9.6570 11.5887 11.5887 11.6898 11.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342 0.7465 ( 1716 PWs) bands (ev): -34.1841 -34.1841 -15.4997 -15.4997 -15.1707 -15.1707 -15.0260 -15.0260 -7.9494 -7.9494 1.6421 1.6421 2.3370 2.3370 2.6959 2.6959 4.3822 4.3822 7.8463 7.8463 9.2877 9.2877 11.5798 11.5798 11.9078 11.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342 0.8997 ( 1724 PWs) bands (ev): -34.1850 -34.1850 -15.4976 -15.4976 -15.1673 -15.1673 -15.0242 -15.0242 -7.9397 -7.9397 1.5084 1.5084 2.4074 2.4074 2.7262 2.7262 4.3292 4.3292 7.9304 7.9304 9.5097 9.5097 11.6059 11.6059 11.7813 11.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342-0.4785 ( 1725 PWs) bands (ev): -34.1877 -34.1877 -15.4880 -15.4880 -15.1540 -15.1540 -15.0186 -15.0186 -7.9342 -7.9342 1.2535 1.2535 2.5601 2.5601 2.8479 2.8479 4.1947 4.1947 8.2249 8.2249 10.2919 10.2919 11.2308 11.2308 11.4446 11.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342-0.3254 ( 1717 PWs) bands (ev): -34.1913 -34.1913 -15.4698 -15.4698 -15.1312 -15.1312 -15.0126 -15.0126 -7.9880 -7.9880 1.1432 1.1432 2.7780 2.7780 3.0611 3.0611 4.1106 4.1106 8.6702 8.6702 10.3148 10.3148 10.6104 10.6104 11.1597 11.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342-0.1723 ( 1715 PWs) bands (ev): -34.1944 -34.1944 -15.4495 -15.4495 -15.1058 -15.1058 -15.0095 -15.0095 -8.0871 -8.0871 1.1600 1.1600 3.1077 3.1077 3.2989 3.2989 4.1254 4.1254 9.0884 9.0884 9.5040 9.5040 9.6894 9.6895 10.9249 10.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342-0.0191 ( 1713 PWs) bands (ev): -34.1959 -34.1959 -15.4390 -15.4390 -15.0918 -15.0918 -15.0093 -15.0093 -8.1466 -8.1466 1.1836 1.1836 3.3563 3.3563 3.4138 3.4138 4.1594 4.1594 8.9913 8.9913 9.2853 9.2853 9.4519 9.4519 10.6104 10.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2342 0.1340 ( 1710 PWs) bands (ev): -34.1950 -34.1950 -15.4455 -15.4455 -15.1005 -15.1005 -15.0093 -15.0093 -8.1092 -8.1092 1.1686 1.1686 3.1920 3.1920 3.3459 3.3459 4.1367 4.1367 9.1148 9.1148 9.4162 9.4162 9.5312 9.5312 10.8481 10.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3605 0.3828 ( 1712 PWs) bands (ev): -34.1892 -34.1892 -15.4869 -15.4869 -15.1448 -15.1448 -15.0185 -15.0185 -7.9054 -7.9054 0.9593 0.9593 2.5939 2.5939 2.8915 2.8915 4.2225 4.2225 9.4727 9.4727 10.5145 10.5145 10.7840 10.7840 11.4048 11.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3605 0.5360 ( 1716 PWs) bands (ev): -34.1869 -34.1869 -15.4948 -15.4948 -15.1582 -15.1582 -15.0212 -15.0212 -7.9011 -7.9011 1.1363 1.1363 2.5677 2.5677 2.7094 2.7094 4.2719 4.2719 9.1333 9.1333 9.3989 9.3989 11.4118 11.4119 11.9984 11.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3605 0.6891 ( 1724 PWs) bands (ev): -34.1855 -34.1855 -15.4956 -15.4956 -15.1649 -15.1649 -15.0243 -15.0243 -7.9294 -7.9294 1.3598 1.3598 2.5677 2.5677 2.5988 2.5988 4.3810 4.3810 8.6765 8.6765 9.0004 9.0004 11.6098 11.6098 11.6598 11.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3605-0.2297 ( 1709 PWs) bands (ev): -34.1915 -34.1915 -15.4707 -15.4707 -15.1268 -15.1268 -15.0192 -15.0192 -7.9719 -7.9719 0.9299 0.9299 2.7452 2.7452 3.0875 3.0875 4.3049 4.3049 9.6071 9.6071 10.1596 10.1596 10.3925 10.3925 11.5872 11.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3605-0.0766 ( 1717 PWs) bands (ev): -34.1930 -34.1930 -15.4568 -15.4568 -15.1119 -15.1119 -15.0228 -15.0228 -8.0426 -8.0426 0.9528 0.9528 2.9992 2.9992 3.1752 3.1752 4.4266 4.4266 9.2124 9.2124 9.7993 9.7993 10.3227 10.3228 11.0860 11.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-0.2871 ( 1719 PWs) bands (ev): -34.1884 -34.1884 -15.4946 -15.4946 -15.1504 -15.1504 -15.0177 -15.0177 -7.8770 -7.8770 1.0021 1.0021 2.4734 2.4734 2.8655 2.8655 4.1297 4.1297 9.3015 9.3015 10.5153 10.5153 11.2123 11.2123 11.5797 11.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-0.1340 ( 1724 PWs) bands (ev): -34.1878 -34.1878 -15.4894 -15.4894 -15.1536 -15.1536 -15.0183 -15.0183 -7.9238 -7.9238 1.2105 1.2105 2.5496 2.5496 2.8474 2.8474 4.1739 4.1739 8.3678 8.3678 10.3203 10.3203 11.2482 11.2482 11.5810 11.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241 0.0191 ( 1723 PWs) bands (ev): -34.1876 -34.1876 -15.4864 -15.4864 -15.1544 -15.1544 -15.0189 -15.0189 -7.9457 -7.9457 1.3011 1.3011 2.5704 2.5704 2.8490 2.8490 4.2209 4.2209 8.0780 8.0780 10.2632 10.2632 11.2083 11.2083 11.2931 11.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241 0.1723 ( 1723 PWs) bands (ev): -34.1879 -34.1879 -15.4909 -15.4909 -15.1530 -15.1530 -15.0180 -15.0180 -7.9115 -7.9115 1.1596 1.1596 2.5353 2.5353 2.8479 2.8479 4.1534 4.1534 8.5524 8.5524 10.3575 10.3575 11.2626 11.2626 11.7310 11.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241 0.3254 ( 1719 PWs) bands (ev): -34.1886 -34.1886 -15.4948 -15.4948 -15.1491 -15.1491 -15.0181 -15.0181 -7.8703 -7.8703 0.9603 0.9603 2.4518 2.4518 2.8785 2.8785 4.1413 4.1413 9.5888 9.5888 10.5790 10.5790 11.1465 11.1465 11.5087 11.5087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-1.0528 ( 1710 PWs) bands (ev): -34.1894 -34.1894 -15.4885 -15.4885 -15.1420 -15.1420 -15.0226 -15.0226 -7.8852 -7.8852 0.8871 0.8871 2.4372 2.4372 2.9478 2.9478 4.2793 4.2793 10.1727 10.1727 10.7425 10.7425 11.1417 11.1417 11.2612 11.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-0.8997 ( 1715 PWs) bands (ev): -34.1901 -34.1901 -15.4762 -15.4762 -15.1332 -15.1332 -15.0306 -15.0306 -7.9419 -7.9419 0.9044 0.9044 2.6141 2.6141 2.9619 2.9619 4.4680 4.4680 9.7151 9.7151 10.3869 10.3869 10.9190 10.9191 11.3326 11.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-0.7465 ( 1715 PWs) bands (ev): -34.1903 -34.1903 -15.4710 -15.4710 -15.1294 -15.1294 -15.0343 -15.0343 -7.9669 -7.9669 0.9153 0.9153 2.7996 2.7996 2.8728 2.8728 4.5405 4.5405 9.5564 9.5564 10.2092 10.2092 10.8577 10.8577 11.1944 11.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-0.5934 ( 1710 PWs) bands (ev): -34.1900 -34.1900 -15.4791 -15.4791 -15.1353 -15.1353 -15.0285 -15.0285 -7.9278 -7.9278 0.8983 0.8983 2.5541 2.5541 2.9707 2.9707 4.4253 4.4253 9.8185 9.8185 10.4942 10.4942 10.9598 10.9598 11.3046 11.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5241-0.4403 ( 1710 PWs) bands (ev): -34.1892 -34.1892 -15.4911 -15.4911 -15.1440 -15.1440 -15.0210 -15.0210 -7.8753 -7.8753 0.8923 0.8923 2.4246 2.4246 2.9307 2.9307 4.2340 4.2340 10.2044 10.2044 10.7401 10.7401 11.0613 11.0613 11.3382 11.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.1914 ( 1724 PWs) bands (ev): -34.1902 -34.1902 -15.4814 -15.4814 -15.1398 -15.1398 -15.0101 -15.0101 -7.9431 -7.9431 1.2820 1.2820 2.5251 2.5251 3.0430 3.0430 3.8890 3.8890 8.4174 8.4174 10.5725 10.5725 10.9392 10.9392 11.4383 11.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.0383 ( 1727 PWs) bands (ev): -34.1906 -34.1906 -15.4719 -15.4719 -15.1369 -15.1369 -15.0093 -15.0093 -7.9960 -7.9960 1.4238 1.4238 2.6356 2.6356 3.1418 3.1418 3.8973 3.8973 7.8141 7.8141 10.7217 10.7217 10.7913 10.7913 10.9862 10.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977 0.1148 ( 1724 PWs) bands (ev): -34.1905 -34.1905 -15.4755 -15.4755 -15.1379 -15.1379 -15.0094 -15.0094 -7.9763 -7.9763 1.3709 1.3709 2.5981 2.5981 3.1033 3.1033 3.8866 3.8866 8.0244 8.0244 10.6959 10.6959 10.8166 10.8166 11.1813 11.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977 0.2680 ( 1719 PWs) bands (ev): -34.1898 -34.1898 -15.4877 -15.4877 -15.1420 -15.1420 -15.0118 -15.0118 -7.9068 -7.9068 1.1854 1.1854 2.4255 2.4255 2.9858 2.9858 3.9248 3.9248 8.9434 8.9434 10.4236 10.4236 11.0663 11.0663 11.5752 11.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977 0.4211 ( 1717 PWs) bands (ev): -34.1890 -34.1890 -15.4944 -15.4944 -15.1459 -15.1459 -15.0193 -15.0193 -7.8654 -7.8654 1.0699 1.0699 2.2489 2.2489 2.9193 2.9193 4.0983 4.0983 9.7549 9.7549 10.6278 10.6278 10.9720 10.9720 11.5500 11.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.9571 ( 1717 PWs) bands (ev): -34.1882 -34.1882 -15.4900 -15.4900 -15.1469 -15.1469 -15.0310 -15.0310 -7.8857 -7.8857 1.0714 1.0714 2.2856 2.2856 2.8573 2.8573 4.3219 4.3219 9.6075 9.6075 10.4498 10.4498 11.0130 11.0130 11.9020 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.8039 ( 1711 PWs) bands (ev): -34.1879 -34.1879 -15.4840 -15.4840 -15.1458 -15.1458 -15.0393 -15.0393 -7.9168 -7.9168 1.0842 1.0842 2.5334 2.5334 2.6974 2.6974 4.4548 4.4548 9.5060 9.5060 10.1554 10.1554 10.6896 10.6896 11.4390 11.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.6508 ( 1716 PWs) bands (ev): -34.1880 -34.1880 -15.4864 -15.4864 -15.1464 -15.1464 -15.0362 -15.0362 -7.9045 -7.9045 1.0802 1.0802 2.3986 2.3986 2.7925 2.7925 4.4078 4.4078 9.5402 9.5402 10.2528 10.2528 10.8011 10.8011 11.6712 11.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.4977 ( 1715 PWs) bands (ev): -34.1886 -34.1886 -15.4932 -15.4932 -15.1469 -15.1469 -15.0249 -15.0249 -7.8696 -7.8696 1.0629 1.0629 2.2320 2.2320 2.8949 2.8949 4.2125 4.2125 9.6988 9.6988 10.7088 10.7088 11.2622 11.2622 11.3212 11.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3977-0.3445 ( 1717 PWs) bands (ev): -34.1894 -34.1894 -15.4925 -15.4925 -15.1442 -15.1442 -15.0148 -15.0148 -7.8783 -7.8783 1.1095 1.1095 2.3227 2.3227 2.9456 2.9456 3.9974 3.9974 9.4992 9.4992 10.3408 10.3408 11.0969 11.0969 11.6282 11.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713-0.0957 ( 1723 PWs) bands (ev): -34.1936 -34.1936 -15.4570 -15.4570 -15.1180 -15.1180 -14.9985 -14.9985 -8.0640 -8.0640 1.7301 1.7301 2.6640 2.6640 3.3305 3.3305 3.6178 3.6178 7.9450 7.9450 9.7090 9.7091 10.2930 10.2930 10.8602 10.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713 0.0574 ( 1721 PWs) bands (ev): -34.1938 -34.1938 -15.4547 -15.4547 -15.1166 -15.1166 -14.9981 -14.9981 -8.0760 -8.0760 1.7537 1.7537 2.6986 2.6986 3.3713 3.3713 3.6029 3.6029 7.8381 7.8381 9.7556 9.7556 10.2435 10.2435 10.7386 10.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713 0.2106 ( 1726 PWs) bands (ev): -34.1925 -34.1925 -15.4686 -15.4686 -15.1258 -15.1258 -15.0017 -15.0017 -8.0031 -8.0031 1.6093 1.6093 2.4794 2.4794 3.1760 3.1760 3.6858 3.6858 8.5198 8.5198 9.4911 9.4911 10.5847 10.5847 11.4205 11.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713 0.3637 ( 1730 PWs) bands (ev): -34.1902 -34.1902 -15.4858 -15.4858 -15.1394 -15.1394 -15.0110 -15.0110 -7.9170 -7.9170 1.4572 1.4572 2.1768 2.1768 3.0133 3.0133 3.8548 3.8548 8.8582 8.8582 9.9976 9.9976 11.0719 11.0719 11.8886 11.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713 0.5168 ( 1713 PWs) bands (ev): -34.1878 -34.1878 -15.4935 -15.4935 -15.1507 -15.1507 -15.0244 -15.0244 -7.8892 -7.8892 1.4382 1.4382 2.0451 2.0451 2.8914 2.8914 4.0811 4.0811 8.5059 8.5059 11.1084 11.1084 11.4321 11.4321 11.5773 11.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713-0.8614 ( 1709 PWs) bands (ev): -34.1863 -34.1863 -15.4928 -15.4928 -15.1567 -15.1567 -15.0357 -15.0357 -7.9071 -7.9071 1.4307 1.4307 2.2312 2.2312 2.7315 2.7315 4.2493 4.2493 8.2824 8.2824 10.8551 10.8551 11.1145 11.1146 11.6894 11.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713-0.7082 ( 1714 PWs) bands (ev): -34.1861 -34.1861 -15.4924 -15.4924 -15.1574 -15.1574 -15.0372 -15.0372 -7.9113 -7.9113 1.4264 1.4264 2.2934 2.2934 2.6872 2.6872 4.2700 4.2700 8.2566 8.2566 10.8196 10.8196 11.0704 11.0704 11.5984 11.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713-0.5551 ( 1713 PWs) bands (ev): -34.1873 -34.1873 -15.4938 -15.4938 -15.1528 -15.1528 -15.0277 -15.0277 -7.8917 -7.8917 1.4402 1.4402 2.0653 2.0653 2.8575 2.8575 4.1333 4.1333 8.4332 8.4332 11.0452 11.0452 11.3726 11.3726 11.8584 11.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713-0.4020 ( 1725 PWs) bands (ev): -34.1896 -34.1896 -15.4888 -15.4888 -15.1426 -15.1426 -15.0141 -15.0141 -7.9034 -7.9034 1.4412 1.4412 2.1181 2.1181 2.9819 2.9819 3.9098 3.9098 8.7697 8.7697 10.3519 10.3519 11.1392 11.1392 11.8836 11.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2713-0.2488 ( 1723 PWs) bands (ev): -34.1920 -34.1920 -15.4732 -15.4732 -15.1290 -15.1290 -15.0034 -15.0034 -7.9791 -7.9791 1.5629 1.5629 2.4016 2.4016 3.1283 3.1283 3.7189 3.7189 8.7471 8.7471 9.4382 9.4382 10.7145 10.7145 11.6047 11.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1450-0.0000 ( 1717 PWs) bands (ev): -34.1966 -34.1966 -15.4374 -15.4374 -15.0967 -15.0967 -14.9884 -14.9884 -8.1686 -8.1686 2.1071 2.1071 2.7317 2.7317 3.5361 3.5361 3.5597 3.5597 8.0164 8.0164 9.0141 9.0141 9.7544 9.7544 10.4269 10.4269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1450 0.1531 ( 1722 PWs) bands (ev): -34.1954 -34.1954 -15.4469 -15.4469 -15.1056 -15.1056 -14.9916 -14.9916 -8.1168 -8.1168 2.0203 2.0203 2.5892 2.5892 3.3945 3.3945 3.5770 3.5770 8.3886 8.3887 8.8421 8.8421 9.9966 9.9966 10.8631 10.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1450 0.3063 ( 1719 PWs) bands (ev): -34.1924 -34.1924 -15.4680 -15.4680 -15.1260 -15.1260 -15.0012 -15.0012 -8.0090 -8.0090 1.8307 1.8307 2.2884 2.2884 3.1947 3.1947 3.6541 3.6541 8.2348 8.2348 9.6024 9.6024 10.6398 10.6398 11.3321 11.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1450 0.4594 ( 1720 PWs) bands (ev): -34.1888 -34.1888 -15.4868 -15.4868 -15.1468 -15.1468 -15.0147 -15.0147 -7.9358 -7.9358 1.7911 1.7911 2.0107 2.0107 3.0379 3.0379 3.8395 3.8395 7.7444 7.7444 11.0553 11.0553 11.2741 11.2741 11.5745 11.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1450 0.6125 ( 1720 PWs) bands (ev): -34.1859 -34.1859 -15.4956 -15.4956 -15.1610 -15.1610 -15.0267 -15.0267 -7.9276 -7.9276 1.8360 1.8360 2.0055 2.0055 2.8955 2.8955 4.0224 4.0224 7.4025 7.4025 11.2634 11.2634 11.4536 11.4536 11.6876 11.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1450-0.7657 ( 1704 PWs) bands (ev): -34.1847 -34.1847 -15.4974 -15.4974 -15.1658 -15.1658 -15.0315 -15.0315 -7.9366 -7.9366 1.7783 1.7783 2.1932 2.1932 2.7962 2.7962 4.0925 4.0925 7.2830 7.2830 11.0433 11.0434 11.4884 11.4884 11.5425 11.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372 0.1914 ( 1724 PWs) bands (ev): -34.1940 -34.1940 -15.4563 -15.4563 -15.1141 -15.1141 -15.0009 -15.0009 -8.0591 -8.0591 1.3925 1.3925 2.9162 2.9162 3.2687 3.2687 3.7788 3.7788 8.8830 8.8830 9.2402 9.2402 10.0202 10.0202 11.1686 11.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372 0.3445 ( 1723 PWs) bands (ev): -34.1910 -34.1910 -15.4768 -15.4768 -15.1347 -15.1347 -15.0077 -15.0077 -7.9612 -7.9612 1.2885 1.2885 2.5947 2.5947 3.0850 3.0850 3.8509 3.8509 8.5339 8.5339 10.2402 10.2402 10.7521 10.7521 11.4493 11.4493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372 0.4977 ( 1719 PWs) bands (ev): -34.1878 -34.1878 -15.4914 -15.4914 -15.1530 -15.1530 -15.0181 -15.0181 -7.9156 -7.9156 1.3346 1.3346 2.3675 2.3675 2.9334 2.9334 4.0303 4.0303 8.1045 8.1045 10.9083 10.9083 11.3563 11.3563 11.6503 11.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372 0.6508 ( 1721 PWs) bands (ev): -34.1855 -34.1855 -15.4964 -15.4964 -15.1638 -15.1638 -15.0271 -15.0271 -7.9248 -7.9248 1.4965 1.4965 2.2879 2.2879 2.8276 2.8276 4.1974 4.1974 7.8350 7.8350 10.3076 10.3076 11.5315 11.5315 11.7196 11.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372 0.8039 ( 1718 PWs) bands (ev): -34.1850 -34.1850 -15.4969 -15.4969 -15.1659 -15.1659 -15.0292 -15.0292 -7.9315 -7.9315 1.5462 1.5462 2.2870 2.2870 2.7994 2.7994 4.2367 4.2367 7.7788 7.7788 10.1849 10.1850 11.5450 11.5450 11.6172 11.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372-0.5742 ( 1714 PWs) bands (ev): -34.1865 -34.1865 -15.4948 -15.4948 -15.1594 -15.1594 -15.0231 -15.0231 -7.9167 -7.9167 1.4149 1.4149 2.3100 2.3100 2.8744 2.8744 4.1244 4.1244 7.9451 7.9451 10.5547 10.5547 11.4863 11.4863 11.7902 11.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372-0.4211 ( 1717 PWs) bands (ev): -34.1894 -34.1894 -15.4854 -15.4854 -15.1446 -15.1446 -15.0127 -15.0127 -7.9294 -7.9294 1.2875 1.2875 2.4635 2.4635 3.0036 3.0036 3.9330 3.9330 8.3054 8.3054 10.9101 10.9101 11.1089 11.1089 11.3331 11.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372-0.2680 ( 1721 PWs) bands (ev): -34.1926 -34.1926 -15.4666 -15.4666 -15.1242 -15.1242 -15.0036 -15.0036 -8.0076 -8.0076 1.3309 1.3309 2.7524 2.7524 3.1752 3.1752 3.7980 3.7980 8.7630 8.7630 9.6387 9.6387 10.3663 10.3663 11.3608 11.3608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372-0.1148 ( 1719 PWs) bands (ev): -34.1950 -34.1950 -15.4479 -15.4479 -15.1060 -15.1060 -14.9994 -14.9994 -8.1030 -8.1030 1.4481 1.4481 3.0522 3.0522 3.3557 3.3557 3.7841 3.7841 8.6638 8.6638 9.2815 9.2815 9.7626 9.7626 10.8517 10.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0372 0.0383 ( 1716 PWs) bands (ev): -34.1955 -34.1955 -15.4432 -15.4432 -15.1013 -15.1013 -14.9988 -14.9988 -8.1283 -8.1283 1.4798 1.4798 3.1268 3.1268 3.4139 3.4139 3.7948 3.7948 8.4893 8.4893 9.3772 9.3772 9.6214 9.6214 10.6191 10.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892 0.2871 ( 1714 PWs) bands (ev): -34.1922 -34.1922 -15.4645 -15.4645 -15.1246 -15.1246 -15.0115 -15.0115 -8.0112 -8.0112 1.1406 1.1406 2.8516 2.8516 3.1228 3.1228 4.1064 4.1064 8.7897 8.7897 10.0798 10.0798 10.3484 10.3484 11.1100 11.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892 0.4403 ( 1727 PWs) bands (ev): -34.1886 -34.1886 -15.4842 -15.4842 -15.1491 -15.1491 -15.0170 -15.0170 -7.9409 -7.9409 1.2087 1.2087 2.6052 2.6052 2.8938 2.8938 4.1646 4.1646 8.3260 8.3260 10.5494 10.5494 11.0251 11.0251 11.3640 11.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892 0.5934 ( 1725 PWs) bands (ev): -34.1855 -34.1855 -15.4960 -15.4960 -15.1650 -15.1650 -15.0230 -15.0230 -7.9354 -7.9354 1.4408 1.4408 2.4426 2.4426 2.7473 2.7473 4.2981 4.2981 7.9856 7.9856 9.6569 9.6569 11.5887 11.5888 11.6898 11.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892 0.7465 ( 1716 PWs) bands (ev): -34.1841 -34.1841 -15.4997 -15.4997 -15.1707 -15.1707 -15.0260 -15.0260 -7.9494 -7.9494 1.6421 1.6421 2.3370 2.3370 2.6959 2.6959 4.3822 4.3822 7.8463 7.8463 9.2877 9.2877 11.5798 11.5798 11.9078 11.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892 0.8997 ( 1724 PWs) bands (ev): -34.1850 -34.1850 -15.4976 -15.4976 -15.1673 -15.1673 -15.0242 -15.0242 -7.9397 -7.9397 1.5084 1.5084 2.4074 2.4074 2.7262 2.7262 4.3292 4.3292 7.9304 7.9304 9.5097 9.5097 11.6059 11.6059 11.7813 11.7813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892-0.4785 ( 1725 PWs) bands (ev): -34.1877 -34.1877 -15.4880 -15.4880 -15.1540 -15.1540 -15.0186 -15.0186 -7.9342 -7.9342 1.2535 1.2535 2.5601 2.5601 2.8479 2.8479 4.1947 4.1947 8.2249 8.2249 10.2919 10.2919 11.2308 11.2308 11.4446 11.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892-0.3254 ( 1717 PWs) bands (ev): -34.1913 -34.1913 -15.4698 -15.4698 -15.1312 -15.1312 -15.0126 -15.0126 -7.9880 -7.9880 1.1432 1.1432 2.7780 2.7780 3.0611 3.0611 4.1106 4.1106 8.6702 8.6702 10.3148 10.3148 10.6104 10.6104 11.1597 11.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892-0.1723 ( 1715 PWs) bands (ev): -34.1944 -34.1944 -15.4495 -15.4495 -15.1058 -15.1058 -15.0095 -15.0095 -8.0871 -8.0871 1.1600 1.1600 3.1077 3.1077 3.2989 3.2989 4.1254 4.1254 9.0884 9.0884 9.5040 9.5040 9.6894 9.6895 10.9249 10.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892-0.0191 ( 1713 PWs) bands (ev): -34.1959 -34.1959 -15.4390 -15.4390 -15.0918 -15.0918 -15.0093 -15.0093 -8.1466 -8.1466 1.1836 1.1836 3.3563 3.3563 3.4138 3.4138 4.1594 4.1594 8.9913 8.9913 9.2853 9.2853 9.4519 9.4520 10.6104 10.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0892 0.1340 ( 1710 PWs) bands (ev): -34.1950 -34.1950 -15.4455 -15.4455 -15.1005 -15.1005 -15.0093 -15.0093 -8.1092 -8.1092 1.1686 1.1686 3.1920 3.1920 3.3459 3.3459 4.1367 4.1367 9.1148 9.1148 9.4162 9.4162 9.5312 9.5312 10.8481 10.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2156 0.3828 ( 1723 PWs) bands (ev): -34.1892 -34.1892 -15.4782 -15.4782 -15.1429 -15.1429 -15.0230 -15.0230 -7.9497 -7.9497 1.0674 1.0674 2.7296 2.7296 2.8156 2.8156 4.3582 4.3582 9.0261 9.0261 10.3929 10.3929 10.5220 10.5220 11.2340 11.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2156 0.5360 ( 1727 PWs) bands (ev): -34.1860 -34.1860 -15.4930 -15.4930 -15.1625 -15.1625 -15.0244 -15.0244 -7.9311 -7.9311 1.3171 1.3171 2.6006 2.6006 2.6122 2.6122 4.3812 4.3812 8.6617 8.6617 9.2009 9.2009 11.4495 11.4496 11.5247 11.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2156 0.6891 ( 1719 PWs) bands (ev): -34.1840 -34.1840 -15.5000 -15.5000 -15.1712 -15.1712 -15.0257 -15.0257 -7.9509 -7.9509 1.6279 1.6279 2.4900 2.4900 2.5057 2.5057 4.4632 4.4632 8.4574 8.4574 8.5195 8.5195 11.5989 11.5993 12.0920 12.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2156-0.2297 ( 1715 PWs) bands (ev): -34.1925 -34.1925 -15.4590 -15.4590 -15.1160 -15.1160 -15.0232 -15.0232 -8.0302 -8.0302 0.9675 0.9675 2.9837 2.9837 3.0946 3.0946 4.4260 4.4260 9.2655 9.2655 9.7194 9.7194 10.5324 10.5325 11.0106 11.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2156-0.0766 ( 1713 PWs) bands (ev): -34.1946 -34.1946 -15.4452 -15.4452 -15.0946 -15.0946 -15.0251 -15.0251 -8.1094 -8.1094 0.9410 0.9410 3.2930 3.2930 3.3172 3.3172 4.5000 4.5000 8.7608 8.7608 9.8925 9.8925 10.0022 10.0023 10.7963 10.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.4785 ( 1726 PWs) bands (ev): -34.1869 -34.1869 -15.4913 -15.4913 -15.1569 -15.1569 -15.0275 -15.0275 -7.9109 -7.9109 1.1756 1.1756 2.4905 2.4905 2.7343 2.7343 4.3464 4.3464 9.0505 9.0505 9.6694 9.6694 11.1042 11.1042 11.6901 11.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.6317 ( 1717 PWs) bands (ev): -34.1848 -34.1848 -15.4979 -15.4979 -15.1677 -15.1677 -15.0253 -15.0253 -7.9367 -7.9367 1.5005 1.5005 2.3893 2.3893 2.7187 2.7187 4.3430 4.3430 8.0402 8.0402 9.4332 9.4332 11.6705 11.6706 11.7629 11.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.7848 ( 1722 PWs) bands (ev): -34.1842 -34.1842 -15.4994 -15.4994 -15.1703 -15.1703 -15.0248 -15.0248 -7.9524 -7.9524 1.6477 1.6477 2.3642 2.3642 2.6963 2.6963 4.3717 4.3717 7.7331 7.7331 9.3637 9.3637 11.5099 11.5099 11.9281 11.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.9379 ( 1716 PWs) bands (ev): -34.1852 -34.1852 -15.4969 -15.4969 -15.1658 -15.1658 -15.0257 -15.0257 -7.9285 -7.9285 1.4210 1.4210 2.4085 2.4085 2.7234 2.7234 4.3337 4.3337 8.2367 8.2367 9.4783 9.4784 11.6393 11.6393 11.7295 11.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 1.0911 ( 1721 PWs) bands (ev): -34.1875 -34.1875 -15.4885 -15.4885 -15.1527 -15.1527 -15.0283 -15.0283 -7.9110 -7.9110 1.1048 1.1048 2.5204 2.5204 2.7518 2.7518 4.3667 4.3667 9.3756 9.3756 9.7488 9.7488 10.8791 10.8791 11.6365 11.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419-0.2871 ( 1716 PWs) bands (ev): -34.1902 -34.1902 -15.4737 -15.4737 -15.1314 -15.1314 -15.0323 -15.0323 -7.9539 -7.9539 0.9097 0.9097 2.6788 2.6788 2.9422 2.9422 4.5029 4.5029 9.6357 9.6357 10.2999 10.2999 10.8888 10.8888 11.3232 11.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419-0.1340 ( 1710 PWs) bands (ev): -34.1923 -34.1923 -15.4588 -15.4588 -15.1095 -15.1095 -15.0374 -15.0374 -8.0313 -8.0313 0.8214 0.8214 2.9766 2.9766 3.1657 3.1657 4.6485 4.6485 8.8859 8.8859 10.5464 10.5464 10.7057 10.7057 11.2415 11.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.0191 ( 1710 PWs) bands (ev): -34.1930 -34.1930 -15.4537 -15.4537 -15.1012 -15.1012 -15.0399 -15.0399 -8.0624 -8.0624 0.7991 0.7991 3.1635 3.1635 3.2028 3.2028 4.7001 4.7001 8.6295 8.6295 10.5311 10.5311 10.6620 10.6620 10.9756 10.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.1723 ( 1704 PWs) bands (ev): -34.1919 -34.1919 -15.4619 -15.4619 -15.1143 -15.1143 -15.0361 -15.0361 -8.0131 -8.0131 0.8365 0.8365 2.8959 2.8959 3.1210 3.1210 4.6172 4.6172 9.0461 9.0461 10.4870 10.4870 10.8184 10.8186 11.2804 11.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3419 0.3254 ( 1713 PWs) bands (ev): -34.1896 -34.1896 -15.4778 -15.4778 -15.1372 -15.1372 -15.0312 -15.0312 -7.9372 -7.9372 0.9460 0.9460 2.6265 2.6265 2.8816 2.8816 4.4637 4.4637 9.7797 9.7797 10.3122 10.3122 10.5187 10.5188 11.4284 11.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.1914 ( 1714 PWs) bands (ev): -34.1865 -34.1865 -15.4948 -15.4948 -15.1594 -15.1594 -15.0231 -15.0231 -7.9167 -7.9167 1.4149 1.4149 2.3100 2.3100 2.8744 2.8744 4.1244 4.1244 7.9451 7.9451 10.5547 10.5548 11.4863 11.4863 11.7902 11.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.0383 ( 1721 PWs) bands (ev): -34.1858 -34.1858 -15.4939 -15.4939 -15.1633 -15.1633 -15.0204 -15.0204 -7.9532 -7.9532 1.6179 1.6179 2.3487 2.3487 2.9469 2.9469 4.0964 4.0964 7.2825 7.2825 10.4507 10.4507 11.3376 11.3376 11.6879 11.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427 0.1148 ( 1723 PWs) bands (ev): -34.1860 -34.1860 -15.4944 -15.4944 -15.1620 -15.1620 -15.0213 -15.0213 -7.9391 -7.9391 1.5435 1.5435 2.3307 2.3307 2.9216 2.9216 4.0990 4.0990 7.5134 7.5134 10.4871 10.4871 11.5076 11.5076 11.6382 11.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427 0.2680 ( 1714 PWs) bands (ev): -34.1871 -34.1871 -15.4943 -15.4943 -15.1554 -15.1554 -15.0258 -15.0258 -7.8954 -7.8954 1.2671 1.2671 2.2912 2.2912 2.8352 2.8352 4.1836 4.1836 8.5339 8.5339 10.6337 10.6337 11.2438 11.2438 11.9886 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427 0.4211 ( 1716 PWs) bands (ev): -34.1886 -34.1886 -15.4876 -15.4876 -15.1435 -15.1435 -15.0330 -15.0330 -7.8910 -7.8910 1.0192 1.0192 2.3032 2.3032 2.8857 2.8857 4.3755 4.3755 9.9651 9.9651 10.2716 10.2716 11.0586 11.0586 11.8233 11.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.9571 ( 1707 PWs) bands (ev): -34.1900 -34.1900 -15.4750 -15.4750 -15.1280 -15.1280 -15.0419 -15.0419 -7.9440 -7.9440 0.8703 0.8703 2.5283 2.5283 3.0180 3.0180 4.5844 4.5844 9.3651 9.3651 11.1663 11.1663 11.3915 11.3915 11.4743 11.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.8039 ( 1704 PWs) bands (ev): -34.1908 -34.1908 -15.4664 -15.4664 -15.1167 -15.1167 -15.0489 -15.0489 -7.9911 -7.9911 0.8058 0.8058 2.8688 2.8688 2.9970 2.9970 4.7052 4.7052 8.9211 8.9211 11.0016 11.0016 11.1619 11.1619 11.4612 11.4613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.6508 ( 1704 PWs) bands (ev): -34.1905 -34.1905 -15.4695 -15.4695 -15.1210 -15.1210 -15.0461 -15.0461 -7.9734 -7.9734 0.8276 0.8276 2.7044 2.7044 3.0394 3.0394 4.6623 4.6623 9.0730 9.0730 11.0732 11.0732 11.3802 11.3802 11.4871 11.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.4977 ( 1705 PWs) bands (ev): -34.1894 -34.1894 -15.4814 -15.4814 -15.1359 -15.1359 -15.0372 -15.0372 -7.9130 -7.9130 0.9337 0.9337 2.3855 2.3855 2.9561 2.9561 4.4843 4.4843 9.7619 9.7619 10.7794 10.7794 11.1995 11.1995 11.5989 11.5989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5427-0.3445 ( 1714 PWs) bands (ev): -34.1878 -34.1878 -15.4920 -15.4920 -15.1501 -15.1501 -15.0291 -15.0291 -7.8849 -7.8849 1.1305 1.1305 2.2804 2.2804 2.8380 2.8380 4.2711 4.2711 9.2336 9.2336 10.5985 10.5985 11.0164 11.0164 11.9633 11.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163-0.0957 ( 1722 PWs) bands (ev): -34.1883 -34.1883 -15.4848 -15.4848 -15.1503 -15.1503 -15.0137 -15.0137 -7.9630 -7.9630 1.6865 1.6865 2.3098 2.3098 3.1223 3.1223 3.8103 3.8103 7.2799 7.2799 11.2004 11.2004 11.3260 11.3260 11.4377 11.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163 0.0574 ( 1723 PWs) bands (ev): -34.1883 -34.1883 -15.4836 -15.4836 -15.1505 -15.1505 -15.0131 -15.0131 -7.9720 -7.9720 1.7102 1.7102 2.3435 2.3435 3.1574 3.1574 3.7887 3.7887 7.1578 7.1578 11.1074 11.1074 11.3190 11.3190 11.4555 11.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163 0.2106 ( 1719 PWs) bands (ev): -34.1883 -34.1883 -15.4898 -15.4898 -15.1494 -15.1494 -15.0172 -15.0172 -7.9196 -7.9196 1.5533 1.5533 2.1549 2.1549 2.9851 2.9851 3.9223 3.9223 7.9506 7.9506 11.2633 11.2633 11.2960 11.2960 11.5483 11.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163 0.3637 ( 1714 PWs) bands (ev): -34.1885 -34.1885 -15.4936 -15.4936 -15.1468 -15.1468 -15.0256 -15.0256 -7.8710 -7.8710 1.3168 1.3168 1.9817 1.9817 2.9014 2.9014 4.1421 4.1421 9.3139 9.3139 10.8588 10.8589 10.9634 10.9634 11.7676 11.7676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163 0.5168 ( 1703 PWs) bands (ev): -34.1887 -34.1887 -15.4880 -15.4880 -15.1412 -15.1412 -15.0376 -15.0376 -7.8825 -7.8825 1.1107 1.1107 2.0843 2.0843 2.9215 2.9215 4.3850 4.3850 10.0819 10.0819 10.4200 10.4200 11.1734 11.1736 11.7379 11.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163-0.8614 ( 1707 PWs) bands (ev): -34.1888 -34.1888 -15.4791 -15.4791 -15.1336 -15.1336 -15.0496 -15.0496 -7.9260 -7.9260 0.9819 0.9819 2.4536 2.4536 2.8535 2.8535 4.5605 4.5605 9.5483 9.5483 10.3519 10.3519 11.3434 11.3434 11.4907 11.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163-0.7082 ( 1708 PWs) bands (ev): -34.1888 -34.1888 -15.4777 -15.4777 -15.1323 -15.1323 -15.0514 -15.0514 -7.9332 -7.9332 0.9668 0.9668 2.5542 2.5542 2.8016 2.8016 4.5825 4.5825 9.4862 9.4862 10.3370 10.3370 11.2929 11.2929 11.3674 11.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163-0.5551 ( 1701 PWs) bands (ev): -34.1887 -34.1887 -15.4856 -15.4856 -15.1393 -15.1393 -15.0408 -15.0408 -7.8932 -7.8932 1.0693 1.0693 2.1607 2.1607 2.9210 2.9210 4.4392 4.4392 9.9144 9.9144 10.4203 10.4203 11.4520 11.4520 11.6767 11.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163-0.4020 ( 1711 PWs) bands (ev): -34.1885 -34.1885 -15.4930 -15.4930 -15.1457 -15.1457 -15.0283 -15.0283 -7.8677 -7.8677 1.2606 1.2606 1.9745 1.9745 2.9029 2.9029 4.2036 4.2036 9.6852 9.6852 10.6852 10.6852 10.8984 10.8984 11.8039 11.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4163-0.2488 ( 1717 PWs) bands (ev): -34.1884 -34.1884 -15.4914 -15.4914 -15.1489 -15.1489 -15.0189 -15.0189 -7.9039 -7.9039 1.4953 1.4953 2.0992 2.0992 2.9486 2.9486 3.9714 3.9714 8.2546 8.2546 11.1849 11.1849 11.2425 11.2425 11.6127 11.6127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2899-0.0000 ( 1717 PWs) bands (ev): -34.1912 -34.1912 -15.4682 -15.4682 -15.1335 -15.1335 -15.0041 -15.0041 -8.0238 -8.0238 1.8708 1.8708 2.4131 2.4131 3.3291 3.3291 3.5763 3.5763 7.2760 7.2760 10.5425 10.5425 10.8080 10.8080 10.8346 10.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2899 0.1531 ( 1717 PWs) bands (ev): -34.1908 -34.1908 -15.4752 -15.4752 -15.1357 -15.1357 -15.0064 -15.0064 -7.9831 -7.9831 1.8077 1.8077 2.2276 2.2276 3.1659 3.1659 3.6935 3.6935 7.7394 7.7394 10.3832 10.3832 10.9342 10.9342 11.2598 11.2598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2899 0.3063 ( 1722 PWs) bands (ev): -34.1898 -34.1898 -15.4881 -15.4881 -15.1411 -15.1411 -15.0138 -15.0138 -7.9052 -7.9052 1.6965 1.6965 1.8466 1.8466 2.9895 2.9895 3.8934 3.8934 8.8792 8.8792 10.0601 10.0601 11.1241 11.1241 12.1054 12.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2899 0.4594 ( 1708 PWs) bands (ev): -34.1886 -34.1886 -15.4933 -15.4933 -15.1457 -15.1457 -15.0264 -15.0264 -7.8694 -7.8694 1.5001 1.5001 1.7612 1.7612 2.9097 2.9097 4.1364 4.1364 9.4458 9.4458 10.6673 10.6673 10.8416 10.8416 12.0809 12.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2899 0.6125 ( 1705 PWs) bands (ev): -34.1876 -34.1876 -15.4891 -15.4891 -15.1466 -15.1466 -15.0408 -15.0408 -7.8909 -7.8909 1.2808 1.2808 2.0965 2.0965 2.8035 2.8035 4.3482 4.3482 9.2366 9.2366 10.3528 10.3528 11.4921 11.4921 11.8353 11.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2899-0.7657 ( 1696 PWs) bands (ev): -34.1872 -34.1872 -15.4855 -15.4855 -15.1456 -15.1456 -15.0478 -15.0478 -7.9108 -7.9108 1.2076 1.2076 2.4879 2.4879 2.5591 2.5591 4.4319 4.4319 9.1514 9.1514 10.1632 10.1632 11.3103 11.3103 11.4178 11.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.0957 ( 1723 PWs) bands (ev): -34.1936 -34.1936 -15.4570 -15.4570 -15.1180 -15.1180 -14.9985 -14.9985 -8.0640 -8.0640 1.7301 1.7301 2.6640 2.6640 3.3305 3.3305 3.6178 3.6178 7.9450 7.9450 9.7090 9.7090 10.2930 10.2930 10.8602 10.8602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.2488 ( 1723 PWs) bands (ev): -34.1920 -34.1920 -15.4732 -15.4732 -15.1290 -15.1290 -15.0034 -15.0034 -7.9791 -7.9791 1.5629 1.5629 2.4016 2.4016 3.1283 3.1283 3.7189 3.7189 8.7471 8.7471 9.4382 9.4382 10.7145 10.7145 11.6047 11.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.4020 ( 1725 PWs) bands (ev): -34.1896 -34.1896 -15.4888 -15.4888 -15.1426 -15.1426 -15.0141 -15.0141 -7.9034 -7.9034 1.4412 1.4412 2.1181 2.1181 2.9819 2.9819 3.9098 3.9098 8.7697 8.7697 10.3519 10.3519 11.1392 11.1392 11.8836 11.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.5551 ( 1713 PWs) bands (ev): -34.1873 -34.1873 -15.4938 -15.4938 -15.1528 -15.1528 -15.0277 -15.0277 -7.8917 -7.8917 1.4402 1.4402 2.0653 2.0653 2.8575 2.8575 4.1333 4.1333 8.4332 8.4332 11.0452 11.0452 11.3726 11.3726 11.8584 11.8588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.7082 ( 1714 PWs) bands (ev): -34.1861 -34.1861 -15.4924 -15.4924 -15.1574 -15.1574 -15.0372 -15.0372 -7.9113 -7.9113 1.4264 1.4264 2.2934 2.2934 2.6872 2.6872 4.2700 4.2700 8.2566 8.2566 10.8196 10.8196 11.0704 11.0704 11.5984 11.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.6700 ( 1709 PWs) bands (ev): -34.1863 -34.1863 -15.4928 -15.4928 -15.1567 -15.1567 -15.0357 -15.0357 -7.9071 -7.9071 1.4307 1.4307 2.2312 2.2312 2.7315 2.7315 4.2493 4.2493 8.2824 8.2824 10.8551 10.8551 11.1146 11.1146 11.6894 11.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.5168 ( 1713 PWs) bands (ev): -34.1878 -34.1878 -15.4935 -15.4935 -15.1507 -15.1507 -15.0244 -15.0244 -7.8892 -7.8892 1.4382 1.4382 2.0451 2.0451 2.8914 2.8914 4.0811 4.0811 8.5059 8.5059 11.1084 11.1084 11.4321 11.4321 11.5773 11.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.3637 ( 1730 PWs) bands (ev): -34.1902 -34.1902 -15.4858 -15.4858 -15.1394 -15.1394 -15.0110 -15.0110 -7.9170 -7.9170 1.4572 1.4572 2.1768 2.1768 3.0133 3.0133 3.8548 3.8548 8.8582 8.8582 9.9976 9.9976 11.0719 11.0719 11.8886 11.8886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.2106 ( 1726 PWs) bands (ev): -34.1925 -34.1925 -15.4686 -15.4686 -15.1258 -15.1258 -15.0017 -15.0017 -8.0031 -8.0031 1.6093 1.6093 2.4794 2.4794 3.1760 3.1760 3.6858 3.6858 8.5198 8.5198 9.4911 9.4911 10.5847 10.5847 11.4205 11.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.0574 ( 1721 PWs) bands (ev): -34.1938 -34.1938 -15.4547 -15.4547 -15.1166 -15.1166 -14.9981 -14.9981 -8.0760 -8.0760 1.7537 1.7537 2.6986 2.6986 3.3713 3.3713 3.6029 3.6029 7.8381 7.8381 9.7556 9.7556 10.2435 10.2435 10.7386 10.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558 0.2871 ( 1719 PWs) bands (ev): -34.1906 -34.1906 -15.4834 -15.4834 -15.1376 -15.1376 -15.0108 -15.0108 -7.9193 -7.9193 0.9964 0.9964 2.6331 2.6331 3.0168 3.0168 4.0032 4.0032 9.5382 9.5382 10.1637 10.1637 10.7379 10.7379 11.5634 11.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558 0.4403 ( 1719 PWs) bands (ev): -34.1888 -34.1888 -15.4939 -15.4939 -15.1482 -15.1482 -15.0158 -15.0158 -7.8769 -7.8769 0.9792 0.9792 2.4926 2.4926 2.8946 2.8946 4.0866 4.0866 9.3751 9.3751 10.7323 10.7323 11.1611 11.1611 11.3037 11.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558 0.5934 ( 1717 PWs) bands (ev): -34.1873 -34.1873 -15.4933 -15.4933 -15.1551 -15.1551 -15.0241 -15.0241 -7.8952 -7.8952 1.1087 1.1087 2.4632 2.4632 2.7843 2.7843 4.2715 4.2715 9.1220 9.1220 9.9205 9.9205 11.1708 11.1708 11.9783 11.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558 0.7465 ( 1728 PWs) bands (ev): -34.1867 -34.1867 -15.4902 -15.4902 -15.1576 -15.1576 -15.0292 -15.0292 -7.9195 -7.9195 1.2091 1.2091 2.5178 2.5178 2.7011 2.7011 4.3823 4.3823 9.0202 9.0202 9.5604 9.5604 11.0687 11.0687 11.5353 11.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558 0.8997 ( 1716 PWs) bands (ev): -34.1871 -34.1871 -15.4923 -15.4923 -15.1561 -15.1561 -15.0259 -15.0259 -7.9035 -7.9035 1.1450 1.1450 2.4746 2.4746 2.7586 2.7586 4.3128 4.3128 9.0810 9.0810 9.7778 9.7778 11.1359 11.1359 11.8262 11.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558-0.4785 ( 1719 PWs) bands (ev): -34.1884 -34.1884 -15.4946 -15.4946 -15.1504 -15.1504 -15.0177 -15.0177 -7.8770 -7.8770 1.0021 1.0021 2.4734 2.4734 2.8655 2.8655 4.1297 4.1297 9.3015 9.3015 10.5153 10.5153 11.2123 11.2123 11.5797 11.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558-0.3254 ( 1719 PWs) bands (ev): -34.1902 -34.1902 -15.4870 -15.4870 -15.1404 -15.1404 -15.0115 -15.0115 -7.9028 -7.9028 0.9765 0.9765 2.5903 2.5903 2.9866 2.9866 4.0074 4.0074 9.5603 9.5603 10.3329 10.3329 10.8791 10.8791 11.4684 11.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558-0.1723 ( 1716 PWs) bands (ev): -34.1917 -34.1917 -15.4712 -15.4712 -15.1290 -15.1290 -15.0106 -15.0106 -7.9783 -7.9783 1.0865 1.0865 2.7723 2.7723 3.0923 3.0923 4.0523 4.0523 9.0686 9.0686 10.1495 10.1495 10.3635 10.3635 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558-0.0191 ( 1716 PWs) bands (ev): -34.1924 -34.1924 -15.4612 -15.4612 -15.1225 -15.1225 -15.0121 -15.0121 -8.0274 -8.0274 1.1671 1.1671 2.8925 2.8925 3.1353 3.1353 4.1382 4.1382 8.6622 8.6622 10.0091 10.0091 10.3878 10.3878 10.9371 10.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0558 0.1340 ( 1711 PWs) bands (ev): -34.1920 -34.1920 -15.4675 -15.4675 -15.1266 -15.1266 -15.0110 -15.0110 -7.9963 -7.9963 1.1161 1.1161 2.8152 2.8152 3.1098 3.1098 4.0800 4.0800 8.9128 8.9128 10.1326 10.1326 10.3298 10.3298 11.2594 11.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0706 0.3828 ( 1712 PWs) bands (ev): -34.1892 -34.1892 -15.4869 -15.4869 -15.1448 -15.1448 -15.0185 -15.0185 -7.9054 -7.9054 0.9593 0.9593 2.5939 2.5939 2.8915 2.8915 4.2225 4.2225 9.4727 9.4727 10.5145 10.5145 10.7840 10.7840 11.4048 11.4048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0706 0.5360 ( 1716 PWs) bands (ev): -34.1869 -34.1869 -15.4948 -15.4948 -15.1582 -15.1582 -15.0212 -15.0212 -7.9011 -7.9011 1.1363 1.1363 2.5677 2.5677 2.7094 2.7094 4.2719 4.2719 9.1333 9.1333 9.3989 9.3989 11.4118 11.4119 11.9984 11.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0706 0.6891 ( 1724 PWs) bands (ev): -34.1855 -34.1855 -15.4956 -15.4956 -15.1649 -15.1649 -15.0243 -15.0243 -7.9294 -7.9294 1.3598 1.3598 2.5677 2.5677 2.5988 2.5988 4.3810 4.3810 8.6765 8.6765 9.0004 9.0005 11.6098 11.6098 11.6598 11.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0706-0.2297 ( 1709 PWs) bands (ev): -34.1915 -34.1915 -15.4707 -15.4707 -15.1268 -15.1268 -15.0192 -15.0192 -7.9719 -7.9719 0.9299 0.9299 2.7452 2.7452 3.0875 3.0875 4.3049 4.3049 9.6071 9.6071 10.1596 10.1596 10.3924 10.3925 11.5872 11.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0706-0.0766 ( 1717 PWs) bands (ev): -34.1930 -34.1930 -15.4568 -15.4568 -15.1119 -15.1119 -15.0228 -15.0228 -8.0426 -8.0426 0.9528 0.9528 2.9992 2.9992 3.1752 3.1752 4.4266 4.4266 9.2124 9.2124 9.7993 9.7993 10.3227 10.3228 11.0860 11.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.4785 ( 1726 PWs) bands (ev): -34.1869 -34.1869 -15.4913 -15.4913 -15.1569 -15.1569 -15.0275 -15.0275 -7.9109 -7.9109 1.1756 1.1756 2.4905 2.4905 2.7343 2.7343 4.3464 4.3464 9.0505 9.0505 9.6694 9.6694 11.1042 11.1042 11.6902 11.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.6317 ( 1717 PWs) bands (ev): -34.1848 -34.1848 -15.4979 -15.4979 -15.1677 -15.1677 -15.0253 -15.0253 -7.9367 -7.9367 1.5005 1.5005 2.3893 2.3893 2.7187 2.7187 4.3430 4.3430 8.0402 8.0402 9.4332 9.4332 11.6706 11.6706 11.7630 11.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.7848 ( 1722 PWs) bands (ev): -34.1842 -34.1842 -15.4994 -15.4994 -15.1703 -15.1703 -15.0248 -15.0248 -7.9524 -7.9524 1.6477 1.6477 2.3642 2.3642 2.6963 2.6963 4.3717 4.3717 7.7331 7.7331 9.3637 9.3637 11.5099 11.5099 11.9281 11.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.9379 ( 1716 PWs) bands (ev): -34.1852 -34.1852 -15.4969 -15.4969 -15.1658 -15.1658 -15.0257 -15.0257 -7.9285 -7.9285 1.4210 1.4210 2.4085 2.4085 2.7234 2.7234 4.3337 4.3337 8.2367 8.2367 9.4784 9.4784 11.6393 11.6393 11.7296 11.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 1.0911 ( 1721 PWs) bands (ev): -34.1875 -34.1875 -15.4885 -15.4885 -15.1527 -15.1527 -15.0283 -15.0283 -7.9110 -7.9110 1.1048 1.1048 2.5204 2.5204 2.7518 2.7518 4.3667 4.3667 9.3756 9.3756 9.7488 9.7488 10.8791 10.8791 11.6365 11.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970-0.2871 ( 1716 PWs) bands (ev): -34.1902 -34.1902 -15.4737 -15.4737 -15.1314 -15.1314 -15.0323 -15.0323 -7.9539 -7.9539 0.9097 0.9097 2.6788 2.6788 2.9422 2.9422 4.5029 4.5029 9.6357 9.6357 10.2999 10.2999 10.8888 10.8888 11.3232 11.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970-0.1340 ( 1710 PWs) bands (ev): -34.1923 -34.1923 -15.4588 -15.4588 -15.1095 -15.1095 -15.0374 -15.0374 -8.0313 -8.0313 0.8214 0.8214 2.9766 2.9766 3.1657 3.1657 4.6485 4.6485 8.8859 8.8859 10.5464 10.5464 10.7056 10.7057 11.2415 11.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.0191 ( 1710 PWs) bands (ev): -34.1930 -34.1930 -15.4537 -15.4537 -15.1012 -15.1012 -15.0399 -15.0399 -8.0624 -8.0624 0.7991 0.7991 3.1635 3.1635 3.2028 3.2028 4.7001 4.7001 8.6295 8.6295 10.5311 10.5312 10.6620 10.6620 10.9756 10.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.1723 ( 1704 PWs) bands (ev): -34.1919 -34.1919 -15.4619 -15.4619 -15.1143 -15.1143 -15.0361 -15.0361 -8.0131 -8.0131 0.8365 0.8365 2.8959 2.8959 3.1210 3.1210 4.6172 4.6172 9.0461 9.0461 10.4870 10.4870 10.8185 10.8186 11.2804 11.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1970 0.3254 ( 1713 PWs) bands (ev): -34.1896 -34.1896 -15.4778 -15.4778 -15.1372 -15.1372 -15.0312 -15.0312 -7.9372 -7.9372 0.9460 0.9460 2.6265 2.6265 2.8816 2.8816 4.4637 4.4637 9.7797 9.7797 10.3122 10.3122 10.5187 10.5187 11.4284 11.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.5742 ( 1720 PWs) bands (ev): -34.1849 -34.1849 -15.4969 -15.4969 -15.1662 -15.1662 -15.0295 -15.0295 -7.9325 -7.9325 1.5528 1.5528 2.2876 2.2876 2.7955 2.7955 4.2418 4.2418 7.7717 7.7717 10.1698 10.1698 11.5479 11.5479 11.5988 11.5988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.7274 ( 1725 PWs) bands (ev): -34.1838 -34.1838 -15.5010 -15.5010 -15.1718 -15.1718 -15.0252 -15.0252 -7.9625 -7.9625 1.8622 1.8622 2.1948 2.1948 2.8821 2.8821 4.1961 4.1961 7.0903 7.0903 10.0498 10.0498 11.4109 11.4109 11.9976 11.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.8805 ( 1722 PWs) bands (ev): -34.1842 -34.1842 -15.4997 -15.4997 -15.1701 -15.1701 -15.0267 -15.0267 -7.9506 -7.9506 1.7415 1.7415 2.2257 2.2257 2.8574 2.8574 4.2050 4.2050 7.3279 7.3279 10.0913 10.0913 11.5132 11.5132 11.8471 11.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 1.0336 ( 1719 PWs) bands (ev): -34.1860 -34.1860 -15.4927 -15.4927 -15.1599 -15.1599 -15.0333 -15.0333 -7.9172 -7.9172 1.3501 1.3501 2.3803 2.3803 2.7172 2.7172 4.3128 4.3128 8.3784 8.3784 10.2699 10.2699 11.1320 11.1320 11.5709 11.5709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 1.1868 ( 1709 PWs) bands (ev): -34.1885 -34.1885 -15.4801 -15.4801 -15.1400 -15.1400 -15.0419 -15.0419 -7.9274 -7.9274 1.0121 1.0121 2.6475 2.6475 2.6810 2.6810 4.5146 4.5146 9.9037 9.9037 9.9131 9.9131 10.7134 10.7135 11.3433 11.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234-0.1914 ( 1705 PWs) bands (ev): -34.1908 -34.1908 -15.4660 -15.4660 -15.1161 -15.1161 -15.0493 -15.0493 -7.9935 -7.9935 0.8030 0.8030 2.9155 2.9155 2.9666 2.9666 4.7108 4.7108 8.9019 8.9019 10.9991 10.9992 11.1172 11.1172 11.4649 11.4654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234-0.0383 ( 1711 PWs) bands (ev): -34.1920 -34.1920 -15.4579 -15.4579 -15.1010 -15.1010 -15.0536 -15.0536 -8.0470 -8.0470 0.7146 0.7146 3.1651 3.1651 3.1776 3.1776 4.8145 4.8145 8.3486 8.3486 10.9299 10.9299 11.0861 11.0861 11.1728 11.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.1148 ( 1700 PWs) bands (ev): -34.1916 -34.1916 -15.4607 -15.4607 -15.1064 -15.1064 -15.0520 -15.0520 -8.0271 -8.0271 0.7441 0.7441 3.0686 3.0686 3.0984 3.0984 4.7786 4.7786 8.5429 8.5429 11.0342 11.0342 11.1119 11.1120 11.2064 11.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.2680 ( 1708 PWs) bands (ev): -34.1897 -34.1897 -15.4728 -15.4728 -15.1279 -15.1279 -15.0459 -15.0459 -7.9566 -7.9566 0.8919 0.8919 2.7700 2.7700 2.8085 2.8085 4.6193 4.6193 9.3776 9.3776 10.7549 10.7550 10.8549 10.8550 11.2224 11.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3234 0.4211 ( 1719 PWs) bands (ev): -34.1872 -34.1872 -15.4870 -15.4870 -15.1511 -15.1511 -15.0376 -15.0376 -7.9139 -7.9139 1.1655 1.1655 2.5018 2.5018 2.6669 2.6669 4.4082 4.4082 9.1055 9.1055 10.2923 10.2923 10.7284 10.7284 11.4692 11.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613-0.0957 ( 1720 PWs) bands (ev): -34.1845 -34.1845 -15.4988 -15.4988 -15.1682 -15.1682 -15.0246 -15.0246 -7.9563 -7.9563 1.8951 1.8951 2.1552 2.1552 2.9999 2.9999 3.9903 3.9903 6.8918 6.8918 10.8002 10.8002 11.4165 11.4165 11.8408 11.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613 0.0574 ( 1724 PWs) bands (ev): -34.1844 -34.1844 -15.4992 -15.4992 -15.1691 -15.1691 -15.0235 -15.0235 -7.9632 -7.9632 1.9362 1.9362 2.1635 2.1635 3.0425 3.0425 3.9625 3.9625 6.7613 6.7613 10.7825 10.7825 11.3475 11.3475 11.9072 11.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613 0.2106 ( 1716 PWs) bands (ev): -34.1854 -34.1854 -15.4961 -15.4961 -15.1629 -15.1629 -15.0303 -15.0303 -7.9251 -7.9251 1.6420 1.6420 2.1827 2.1827 2.8182 2.8182 4.1301 4.1301 7.6050 7.6050 10.8931 10.8931 11.4163 11.4163 11.6670 11.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613 0.3637 ( 1707 PWs) bands (ev): -34.1873 -34.1873 -15.4881 -15.4881 -15.1485 -15.1485 -15.0414 -15.0414 -7.9021 -7.9021 1.2300 1.2300 2.2934 2.2934 2.7267 2.7267 4.3758 4.3758 9.0666 9.0666 10.3812 10.3812 11.1741 11.1742 11.6246 11.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613 0.5168 ( 1704 PWs) bands (ev): -34.1893 -34.1893 -15.4759 -15.4759 -15.1284 -15.1284 -15.0519 -15.0519 -7.9407 -7.9407 0.9163 0.9163 2.5327 2.5327 2.9124 2.9124 4.6161 4.6161 9.2899 9.2899 10.7807 10.7807 11.3693 11.3693 11.4746 11.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613-0.8614 ( 1700 PWs) bands (ev): -34.1907 -34.1907 -15.4659 -15.4659 -15.1108 -15.1108 -15.0592 -15.0592 -8.0016 -8.0016 0.7464 0.7464 2.9042 2.9042 3.0932 3.0932 4.7775 4.7775 8.5310 8.5310 11.2158 11.2158 11.3099 11.3102 11.5810 11.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613-0.7082 ( 1703 PWs) bands (ev): -34.1908 -34.1908 -15.4646 -15.4646 -15.1083 -15.1083 -15.0603 -15.0603 -8.0108 -8.0108 0.7275 0.7275 2.9819 2.9819 3.1003 3.1003 4.7973 4.7973 8.4374 8.4374 11.0898 11.0898 11.2752 11.2753 11.5558 11.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613-0.5551 ( 1700 PWs) bands (ev): -34.1897 -34.1897 -15.4729 -15.4729 -15.1233 -15.1233 -15.0541 -15.0541 -7.9570 -7.9570 0.8598 0.8598 2.6223 2.6223 2.9710 2.9710 4.6668 4.6668 9.0527 9.0527 11.1873 11.1873 11.3540 11.3540 11.4983 11.4983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613-0.4020 ( 1708 PWs) bands (ev): -34.1878 -34.1878 -15.4853 -15.4853 -15.1439 -15.1439 -15.0442 -15.0442 -7.9060 -7.9060 1.1393 1.1393 2.3348 2.3348 2.7554 2.7554 4.4392 4.4392 9.4855 9.4855 10.1036 10.1036 11.2326 11.2328 11.5785 11.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5613-0.2488 ( 1715 PWs) bands (ev): -34.1858 -34.1858 -15.4947 -15.4947 -15.1601 -15.1601 -15.0329 -15.0329 -7.9150 -7.9150 1.5366 1.5366 2.2053 2.2053 2.7665 2.7665 4.1882 4.1882 7.9276 7.9276 10.9172 10.9173 11.2350 11.2350 11.6927 11.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4349-0.0000 ( 1721 PWs) bands (ev): -34.1859 -34.1859 -15.4931 -15.4931 -15.1621 -15.1621 -15.0184 -15.0184 -7.9685 -7.9685 1.9371 1.9371 2.1928 2.1928 3.1723 3.1723 3.7815 3.7815 6.6913 6.6913 11.1878 11.1878 11.2876 11.2876 11.7216 11.7216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4349 0.1531 ( 1715 PWs) bands (ev): -34.1863 -34.1863 -15.4940 -15.4940 -15.1596 -15.1596 -15.0222 -15.0222 -7.9388 -7.9388 1.9369 1.9369 1.9721 1.9721 2.9914 2.9914 3.9260 3.9260 7.2040 7.2040 11.3474 11.3475 11.4757 11.4757 11.6192 11.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4349 0.3063 ( 1716 PWs) bands (ev): -34.1872 -34.1872 -15.4934 -15.4934 -15.1522 -15.1522 -15.0318 -15.0318 -7.8907 -7.8907 1.5325 1.5325 1.9474 1.9474 2.8306 2.8306 4.1734 4.1734 8.4826 8.4826 10.9373 10.9373 11.4889 11.4889 11.9890 11.9890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4349 0.4594 ( 1703 PWs) bands (ev): -34.1884 -34.1884 -15.4861 -15.4861 -15.1402 -15.1402 -15.0434 -15.0434 -7.8922 -7.8922 1.1418 1.1418 2.0994 2.0994 2.8945 2.8945 4.4312 4.4312 9.9486 9.9486 10.1257 10.1257 11.5332 11.5332 11.8956 11.8956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4349 0.6125 ( 1697 PWs) bands (ev): -34.1894 -34.1894 -15.4754 -15.4754 -15.1257 -15.1257 -15.0547 -15.0547 -7.9431 -7.9431 0.8967 0.8967 2.4776 2.4776 2.9953 2.9953 4.6388 4.6388 9.1077 9.1077 11.3115 11.3121 11.6303 11.6608 11.6617 11.8972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4349-0.7657 ( 1704 PWs) bands (ev): -34.1898 -34.1898 -15.4704 -15.4704 -15.1177 -15.1177 -15.0608 -15.0608 -7.9739 -7.9739 0.8148 0.8148 2.8388 2.8388 2.8985 2.8985 4.7203 4.7203 8.7934 8.7934 11.1382 11.1382 11.3000 11.3003 11.5789 11.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085 0.0957 ( 1722 PWs) bands (ev): -34.1883 -34.1883 -15.4848 -15.4848 -15.1503 -15.1503 -15.0137 -15.0137 -7.9630 -7.9630 1.6865 1.6865 2.3098 2.3098 3.1223 3.1223 3.8103 3.8103 7.2799 7.2799 11.2004 11.2004 11.3260 11.3260 11.4377 11.4378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085 0.2488 ( 1717 PWs) bands (ev): -34.1884 -34.1884 -15.4914 -15.4914 -15.1489 -15.1489 -15.0189 -15.0189 -7.9039 -7.9039 1.4953 1.4953 2.0992 2.0992 2.9486 2.9486 3.9714 3.9714 8.2546 8.2546 11.1849 11.1849 11.2425 11.2425 11.6127 11.6127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085 0.4020 ( 1711 PWs) bands (ev): -34.1885 -34.1885 -15.4930 -15.4930 -15.1457 -15.1457 -15.0283 -15.0283 -7.8677 -7.8677 1.2606 1.2606 1.9745 1.9745 2.9029 2.9029 4.2036 4.2036 9.6852 9.6852 10.6852 10.6852 10.8984 10.8984 11.8039 11.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085 0.5551 ( 1701 PWs) bands (ev): -34.1887 -34.1887 -15.4856 -15.4856 -15.1393 -15.1393 -15.0408 -15.0408 -7.8932 -7.8932 1.0693 1.0693 2.1607 2.1607 2.9210 2.9210 4.4392 4.4392 9.9144 9.9144 10.4203 10.4203 11.4520 11.4520 11.6767 11.6767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085 0.7082 ( 1708 PWs) bands (ev): -34.1888 -34.1888 -15.4777 -15.4777 -15.1323 -15.1323 -15.0514 -15.0514 -7.9332 -7.9332 0.9668 0.9668 2.5542 2.5542 2.8016 2.8016 4.5825 4.5825 9.4862 9.4862 10.3370 10.3370 11.2929 11.2929 11.3674 11.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085-0.6700 ( 1707 PWs) bands (ev): -34.1888 -34.1888 -15.4791 -15.4791 -15.1336 -15.1336 -15.0496 -15.0496 -7.9260 -7.9260 0.9819 0.9819 2.4536 2.4536 2.8535 2.8535 4.5605 4.5605 9.5483 9.5483 10.3519 10.3520 11.3434 11.3434 11.4906 11.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085-0.5168 ( 1703 PWs) bands (ev): -34.1887 -34.1887 -15.4880 -15.4880 -15.1412 -15.1412 -15.0376 -15.0376 -7.8825 -7.8825 1.1107 1.1107 2.0843 2.0843 2.9215 2.9215 4.3850 4.3850 10.0819 10.0819 10.4200 10.4200 11.1734 11.1735 11.7379 11.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085-0.3637 ( 1714 PWs) bands (ev): -34.1885 -34.1885 -15.4936 -15.4936 -15.1468 -15.1468 -15.0256 -15.0256 -7.8710 -7.8710 1.3168 1.3168 1.9817 1.9817 2.9014 2.9014 4.1421 4.1421 9.3139 9.3139 10.8588 10.8589 10.9634 10.9634 11.7676 11.7676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085-0.2106 ( 1719 PWs) bands (ev): -34.1883 -34.1883 -15.4898 -15.4898 -15.1494 -15.1494 -15.0172 -15.0172 -7.9196 -7.9196 1.5533 1.5533 2.1549 2.1549 2.9851 2.9851 3.9223 3.9223 7.9506 7.9506 11.2633 11.2633 11.2960 11.2960 11.5482 11.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3085-0.0574 ( 1723 PWs) bands (ev): -34.1883 -34.1883 -15.4836 -15.4836 -15.1505 -15.1505 -15.0131 -15.0131 -7.9720 -7.9720 1.7102 1.7102 2.3435 2.3435 3.1574 3.1574 3.7887 3.7887 7.1578 7.1578 11.1074 11.1074 11.3190 11.3190 11.4555 11.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821 0.1914 ( 1724 PWs) bands (ev): -34.1902 -34.1902 -15.4814 -15.4814 -15.1398 -15.1398 -15.0101 -15.0101 -7.9431 -7.9431 1.2820 1.2820 2.5251 2.5251 3.0430 3.0430 3.8890 3.8890 8.4174 8.4174 10.5725 10.5725 10.9392 10.9392 11.4383 11.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821 0.3445 ( 1717 PWs) bands (ev): -34.1894 -34.1894 -15.4925 -15.4925 -15.1442 -15.1442 -15.0148 -15.0148 -7.8783 -7.8783 1.1095 1.1095 2.3227 2.3227 2.9456 2.9456 3.9974 3.9974 9.4992 9.4992 10.3408 10.3408 11.0969 11.0969 11.6282 11.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821 0.4977 ( 1715 PWs) bands (ev): -34.1886 -34.1886 -15.4932 -15.4932 -15.1469 -15.1469 -15.0249 -15.0249 -7.8696 -7.8696 1.0629 1.0629 2.2320 2.2320 2.8949 2.8949 4.2125 4.2125 9.6988 9.6988 10.7088 10.7088 11.2622 11.2622 11.3212 11.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821 0.6508 ( 1716 PWs) bands (ev): -34.1880 -34.1880 -15.4864 -15.4864 -15.1464 -15.1464 -15.0362 -15.0362 -7.9045 -7.9045 1.0802 1.0802 2.3986 2.3986 2.7925 2.7925 4.4078 4.4078 9.5402 9.5402 10.2528 10.2528 10.8011 10.8011 11.6712 11.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821 0.8039 ( 1711 PWs) bands (ev): -34.1879 -34.1879 -15.4840 -15.4840 -15.1458 -15.1458 -15.0393 -15.0393 -7.9168 -7.9168 1.0842 1.0842 2.5334 2.5334 2.6974 2.6974 4.4548 4.4548 9.5060 9.5060 10.1554 10.1554 10.6896 10.6896 11.4390 11.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821-0.5742 ( 1717 PWs) bands (ev): -34.1882 -34.1882 -15.4900 -15.4900 -15.1469 -15.1469 -15.0310 -15.0310 -7.8857 -7.8857 1.0714 1.0714 2.2856 2.2856 2.8573 2.8573 4.3219 4.3219 9.6075 9.6075 10.4498 10.4498 11.0130 11.0130 11.9020 11.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821-0.4211 ( 1717 PWs) bands (ev): -34.1890 -34.1890 -15.4944 -15.4944 -15.1459 -15.1459 -15.0193 -15.0193 -7.8654 -7.8654 1.0699 1.0699 2.2489 2.2489 2.9193 2.9193 4.0983 4.0983 9.7549 9.7549 10.6278 10.6278 10.9720 10.9720 11.5500 11.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821-0.2680 ( 1719 PWs) bands (ev): -34.1898 -34.1898 -15.4877 -15.4877 -15.1420 -15.1420 -15.0118 -15.0118 -7.9068 -7.9068 1.1854 1.1854 2.4255 2.4255 2.9858 2.9858 3.9248 3.9248 8.9434 8.9434 10.4236 10.4236 11.0663 11.0663 11.5752 11.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821-0.1148 ( 1724 PWs) bands (ev): -34.1905 -34.1905 -15.4755 -15.4755 -15.1379 -15.1379 -15.0094 -15.0094 -7.9763 -7.9763 1.3709 1.3709 2.5981 2.5981 3.1033 3.1033 3.8866 3.8866 8.0244 8.0244 10.6959 10.6959 10.8166 10.8166 11.1813 11.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1821 0.0383 ( 1727 PWs) bands (ev): -34.1906 -34.1906 -15.4719 -15.4719 -15.1369 -15.1369 -15.0093 -15.0093 -7.9960 -7.9960 1.4238 1.4238 2.6356 2.6356 3.1418 3.1418 3.8973 3.8973 7.8141 7.8141 10.7217 10.7217 10.7913 10.7913 10.9862 10.9862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0744-0.3828 ( 1722 PWs) bands (ev): -34.1892 -34.1892 -15.4956 -15.4956 -15.1466 -15.1466 -15.0143 -15.0143 -7.8606 -7.8606 0.8460 0.8460 2.5205 2.5205 2.9200 2.9200 4.0901 4.0901 10.1387 10.1387 10.9456 10.9459 11.1541 11.1550 11.2451 11.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0744-0.2297 ( 1717 PWs) bands (ev): -34.1892 -34.1892 -15.4896 -15.4896 -15.1454 -15.1454 -15.0172 -15.0172 -7.8916 -7.8916 0.9248 0.9248 2.5681 2.5681 2.9019 2.9019 4.1813 4.1813 9.6464 9.6464 10.5771 10.5771 10.8725 10.8725 11.3537 11.3537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0744-0.0766 ( 1718 PWs) bands (ev): -34.1892 -34.1892 -15.4798 -15.4798 -15.1432 -15.1432 -15.0221 -15.0221 -7.9413 -7.9413 1.0472 1.0472 2.6892 2.6892 2.8434 2.8434 4.3320 4.3320 9.1010 9.1010 10.4092 10.4093 10.5704 10.5704 11.3348 11.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-0.2871 ( 1719 PWs) bands (ev): -34.1884 -34.1884 -15.4946 -15.4946 -15.1504 -15.1504 -15.0177 -15.0177 -7.8770 -7.8770 1.0021 1.0021 2.4734 2.4734 2.8655 2.8655 4.1297 4.1297 9.3015 9.3015 10.5153 10.5153 11.2123 11.2123 11.5797 11.5797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-0.1340 ( 1724 PWs) bands (ev): -34.1878 -34.1878 -15.4894 -15.4894 -15.1536 -15.1536 -15.0183 -15.0183 -7.9238 -7.9238 1.2105 1.2105 2.5496 2.5496 2.8474 2.8474 4.1739 4.1739 8.3678 8.3678 10.3203 10.3203 11.2482 11.2482 11.5810 11.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007 0.0191 ( 1723 PWs) bands (ev): -34.1876 -34.1876 -15.4864 -15.4864 -15.1544 -15.1544 -15.0189 -15.0189 -7.9457 -7.9457 1.3011 1.3011 2.5704 2.5704 2.8490 2.8490 4.2209 4.2209 8.0780 8.0780 10.2632 10.2632 11.2083 11.2083 11.2931 11.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007 0.1723 ( 1723 PWs) bands (ev): -34.1879 -34.1879 -15.4909 -15.4909 -15.1530 -15.1530 -15.0180 -15.0180 -7.9115 -7.9115 1.1596 1.1596 2.5353 2.5353 2.8479 2.8479 4.1534 4.1534 8.5524 8.5524 10.3575 10.3575 11.2626 11.2626 11.7310 11.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007 0.3254 ( 1719 PWs) bands (ev): -34.1886 -34.1886 -15.4948 -15.4948 -15.1491 -15.1491 -15.0181 -15.0181 -7.8703 -7.8703 0.9603 0.9604 2.4518 2.4518 2.8785 2.8785 4.1413 4.1413 9.5888 9.5888 10.5790 10.5790 11.1465 11.1465 11.5087 11.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-1.0528 ( 1710 PWs) bands (ev): -34.1894 -34.1894 -15.4885 -15.4885 -15.1420 -15.1420 -15.0226 -15.0226 -7.8852 -7.8852 0.8871 0.8871 2.4372 2.4372 2.9478 2.9478 4.2793 4.2793 10.1727 10.1727 10.7425 10.7425 11.1417 11.1417 11.2612 11.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-0.8997 ( 1715 PWs) bands (ev): -34.1901 -34.1901 -15.4762 -15.4762 -15.1332 -15.1332 -15.0306 -15.0306 -7.9419 -7.9419 0.9044 0.9044 2.6141 2.6141 2.9619 2.9619 4.4680 4.4680 9.7151 9.7151 10.3869 10.3869 10.9190 10.9190 11.3326 11.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-0.7465 ( 1715 PWs) bands (ev): -34.1903 -34.1903 -15.4710 -15.4710 -15.1294 -15.1294 -15.0343 -15.0343 -7.9669 -7.9669 0.9153 0.9153 2.7996 2.7996 2.8728 2.8728 4.5405 4.5405 9.5564 9.5564 10.2092 10.2092 10.8575 10.8575 11.1943 11.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-0.5934 ( 1710 PWs) bands (ev): -34.1900 -34.1900 -15.4791 -15.4791 -15.1353 -15.1353 -15.0285 -15.0285 -7.9278 -7.9278 0.8983 0.8983 2.5541 2.5541 2.9707 2.9707 4.4253 4.4253 9.8185 9.8185 10.4942 10.4942 10.9598 10.9599 11.3046 11.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2007-0.4403 ( 1710 PWs) bands (ev): -34.1892 -34.1892 -15.4911 -15.4911 -15.1440 -15.1440 -15.0210 -15.0210 -7.8753 -7.8753 0.8923 0.8923 2.4246 2.4246 2.9307 2.9307 4.2340 4.2340 10.2044 10.2044 10.7401 10.7401 11.0613 11.0613 11.3382 11.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.1914 ( 1714 PWs) bands (ev): -34.1865 -34.1865 -15.4948 -15.4948 -15.1594 -15.1594 -15.0231 -15.0231 -7.9167 -7.9167 1.4149 1.4149 2.3100 2.3100 2.8744 2.8744 4.1244 4.1244 7.9451 7.9451 10.5547 10.5547 11.4863 11.4863 11.7902 11.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.0383 ( 1721 PWs) bands (ev): -34.1858 -34.1858 -15.4939 -15.4939 -15.1633 -15.1633 -15.0204 -15.0204 -7.9532 -7.9532 1.6179 1.6179 2.3487 2.3487 2.9469 2.9469 4.0964 4.0964 7.2825 7.2825 10.4507 10.4507 11.3376 11.3376 11.6879 11.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271 0.1148 ( 1723 PWs) bands (ev): -34.1860 -34.1860 -15.4944 -15.4944 -15.1620 -15.1620 -15.0213 -15.0213 -7.9391 -7.9391 1.5435 1.5435 2.3307 2.3307 2.9216 2.9216 4.0990 4.0990 7.5134 7.5134 10.4870 10.4871 11.5076 11.5076 11.6382 11.6382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271 0.2680 ( 1714 PWs) bands (ev): -34.1871 -34.1871 -15.4943 -15.4943 -15.1554 -15.1554 -15.0258 -15.0258 -7.8954 -7.8954 1.2671 1.2671 2.2912 2.2912 2.8352 2.8352 4.1836 4.1836 8.5339 8.5339 10.6337 10.6337 11.2438 11.2438 11.9886 11.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271 0.4211 ( 1716 PWs) bands (ev): -34.1886 -34.1886 -15.4876 -15.4876 -15.1435 -15.1435 -15.0330 -15.0330 -7.8910 -7.8910 1.0192 1.0192 2.3032 2.3032 2.8857 2.8857 4.3755 4.3755 9.9651 9.9651 10.2716 10.2716 11.0586 11.0586 11.8233 11.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.9571 ( 1707 PWs) bands (ev): -34.1900 -34.1900 -15.4750 -15.4750 -15.1280 -15.1280 -15.0419 -15.0419 -7.9440 -7.9440 0.8703 0.8703 2.5283 2.5283 3.0180 3.0180 4.5844 4.5844 9.3651 9.3651 11.1663 11.1663 11.3915 11.3915 11.4743 11.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.8039 ( 1704 PWs) bands (ev): -34.1908 -34.1908 -15.4664 -15.4664 -15.1167 -15.1167 -15.0489 -15.0489 -7.9911 -7.9911 0.8058 0.8058 2.8688 2.8688 2.9970 2.9970 4.7052 4.7052 8.9211 8.9211 11.0016 11.0017 11.1619 11.1619 11.4614 11.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.6508 ( 1704 PWs) bands (ev): -34.1905 -34.1905 -15.4695 -15.4695 -15.1210 -15.1210 -15.0461 -15.0461 -7.9734 -7.9734 0.8276 0.8276 2.7044 2.7044 3.0394 3.0394 4.6623 4.6623 9.0730 9.0730 11.0732 11.0732 11.3802 11.3802 11.4871 11.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.4977 ( 1705 PWs) bands (ev): -34.1894 -34.1894 -15.4814 -15.4814 -15.1359 -15.1359 -15.0372 -15.0372 -7.9130 -7.9130 0.9337 0.9337 2.3855 2.3855 2.9561 2.9561 4.4843 4.4843 9.7619 9.7619 10.7794 10.7794 11.1995 11.1995 11.5988 11.5989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3271-0.3445 ( 1714 PWs) bands (ev): -34.1878 -34.1878 -15.4920 -15.4920 -15.1501 -15.1501 -15.0291 -15.0291 -7.8849 -7.8849 1.1305 1.1305 2.2804 2.2804 2.8380 2.8380 4.2711 4.2711 9.2336 9.2336 10.5985 10.5985 11.0164 11.0164 11.9633 11.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.0957 ( 1720 PWs) bands (ev): -34.1845 -34.1845 -15.4988 -15.4988 -15.1682 -15.1682 -15.0246 -15.0246 -7.9563 -7.9563 1.8951 1.8951 2.1552 2.1552 2.9999 2.9999 3.9903 3.9903 6.8918 6.8918 10.8002 10.8002 11.4165 11.4165 11.8408 11.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.0574 ( 1724 PWs) bands (ev): -34.1844 -34.1844 -15.4992 -15.4992 -15.1691 -15.1691 -15.0235 -15.0235 -7.9632 -7.9632 1.9362 1.9362 2.1635 2.1635 3.0425 3.0425 3.9625 3.9625 6.7613 6.7613 10.7825 10.7825 11.3475 11.3475 11.9072 11.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.2106 ( 1716 PWs) bands (ev): -34.1854 -34.1854 -15.4961 -15.4961 -15.1629 -15.1629 -15.0303 -15.0303 -7.9251 -7.9251 1.6420 1.6420 2.1827 2.1827 2.8182 2.8182 4.1301 4.1301 7.6050 7.6051 10.8931 10.8931 11.4163 11.4163 11.6670 11.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.3637 ( 1707 PWs) bands (ev): -34.1873 -34.1873 -15.4881 -15.4881 -15.1485 -15.1485 -15.0414 -15.0414 -7.9021 -7.9021 1.2300 1.2300 2.2934 2.2934 2.7267 2.7267 4.3758 4.3758 9.0666 9.0666 10.3812 10.3812 11.1742 11.1743 11.6246 11.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535 0.5168 ( 1704 PWs) bands (ev): -34.1893 -34.1893 -15.4759 -15.4759 -15.1284 -15.1284 -15.0519 -15.0519 -7.9407 -7.9407 0.9163 0.9163 2.5327 2.5327 2.9124 2.9124 4.6161 4.6161 9.2899 9.2899 10.7807 10.7807 11.3693 11.3694 11.4746 11.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.8614 ( 1700 PWs) bands (ev): -34.1907 -34.1907 -15.4659 -15.4659 -15.1108 -15.1108 -15.0592 -15.0592 -8.0016 -8.0016 0.7464 0.7464 2.9042 2.9042 3.0932 3.0932 4.7775 4.7775 8.5310 8.5310 11.2158 11.2158 11.3099 11.3099 11.5811 11.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.7082 ( 1703 PWs) bands (ev): -34.1908 -34.1908 -15.4646 -15.4646 -15.1083 -15.1083 -15.0603 -15.0603 -8.0108 -8.0108 0.7275 0.7275 2.9819 2.9819 3.1003 3.1003 4.7973 4.7973 8.4374 8.4374 11.0898 11.0898 11.2753 11.2753 11.5557 11.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.5551 ( 1700 PWs) bands (ev): -34.1897 -34.1897 -15.4729 -15.4729 -15.1233 -15.1233 -15.0541 -15.0541 -7.9570 -7.9570 0.8598 0.8598 2.6223 2.6223 2.9710 2.9710 4.6668 4.6668 9.0527 9.0527 11.1877 11.1877 11.3540 11.3540 11.4983 11.4983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.4020 ( 1708 PWs) bands (ev): -34.1878 -34.1878 -15.4853 -15.4853 -15.1439 -15.1439 -15.0442 -15.0442 -7.9060 -7.9060 1.1393 1.1393 2.3348 2.3348 2.7554 2.7554 4.4392 4.4392 9.4855 9.4855 10.1036 10.1036 11.2326 11.2328 11.5785 11.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4535-0.2488 ( 1715 PWs) bands (ev): -34.1858 -34.1858 -15.4947 -15.4947 -15.1601 -15.1601 -15.0329 -15.0329 -7.9150 -7.9150 1.5366 1.5366 2.2053 2.2053 2.7665 2.7665 4.1882 4.1882 7.9276 7.9276 10.9173 10.9173 11.2350 11.2350 11.6927 11.6927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4311-0.7657 ( 1736 PWs) bands (ev): -34.1838 -34.1838 -15.5016 -15.5016 -15.1719 -15.1719 -15.0241 -15.0241 -7.9728 -7.9728 2.0924 2.0924 2.1226 2.1226 3.1234 3.1234 3.8634 3.8634 6.4787 6.4788 10.9358 10.9358 11.2909 11.2909 12.0158 12.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4311-0.6125 ( 1718 PWs) bands (ev): -34.1844 -34.1844 -15.4989 -15.4989 -15.1681 -15.1681 -15.0290 -15.0290 -7.9475 -7.9475 1.8870 1.8870 2.1572 2.1572 2.8852 2.8852 4.0274 4.0274 7.0099 7.0099 11.0057 11.0057 11.4918 11.4918 11.6759 11.6759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4311-0.4594 ( 1704 PWs) bands (ev): -34.1861 -34.1861 -15.4911 -15.4911 -15.1554 -15.1554 -15.0411 -15.0411 -7.9112 -7.9112 1.4264 1.4264 2.3485 2.3485 2.5940 2.5940 4.2965 4.2965 8.3264 8.3264 10.7471 10.7471 11.1927 11.1927 11.5192 11.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4311-0.3063 ( 1708 PWs) bands (ev): -34.1884 -34.1884 -15.4793 -15.4793 -15.1344 -15.1344 -15.0540 -15.0540 -7.9276 -7.9276 1.0208 1.0208 2.6179 2.6179 2.6490 2.6490 4.5598 4.5598 9.5728 9.5728 10.0305 10.0306 11.2999 11.2999 11.4288 11.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4311-0.1531 ( 1698 PWs) bands (ev): -34.1902 -34.1902 -15.4680 -15.4680 -15.1130 -15.1130 -15.0623 -15.0623 -7.9901 -7.9901 0.7672 0.7672 2.9247 2.9247 2.9727 2.9727 4.7611 4.7611 8.5880 8.5880 11.0888 11.0890 11.5872 11.5914 11.5954 11.6170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4311-1.5313 ( 1718 PWs) bands (ev): -34.1909 -34.1909 -15.4635 -15.4635 -15.1039 -15.1039 -15.0649 -15.0649 -8.0252 -8.0252 0.6827 0.6827 3.1195 3.1195 3.1320 3.1320 4.8374 4.8374 8.1925 8.1925 10.8701 10.8701 11.1415 11.1415 11.6794 11.6794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1078 ev ! total energy = -99.91306375 Ry Harris-Foulkes estimate = -99.91306375 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.63555275 Ry hartree contribution = 21.64457451 Ry xc contribution = -21.33713035 Ry ewald contribution = -68.58495516 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaC2.save init_run : 11.00s CPU 22.37s WALL ( 1 calls) electrons : 225.03s CPU 229.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.27s CPU 7.23s WALL ( 1 calls) potinit : 0.41s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 200.95s CPU 203.12s WALL ( 10 calls) sum_band : 22.95s CPU 23.40s WALL ( 10 calls) v_of_rho : 0.20s CPU 1.03s WALL ( 11 calls) v_h : 0.04s CPU 0.04s WALL ( 11 calls) v_xc : 0.15s CPU 0.70s WALL ( 11 calls) newd : 0.72s CPU 1.00s WALL ( 11 calls) mix_rho : 0.15s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.47s WALL ( 6111 calls) cegterg : 195.25s CPU 196.27s WALL ( 2910 calls) Called by sum_band: sum_band:bec : 0.99s CPU 2.01s WALL ( 2910 calls) addusdens : 0.25s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 110.86s CPU 116.35s WALL ( 15027 calls) s_psi : 5.90s CPU 6.94s WALL ( 15027 calls) g_psi : 0.08s CPU 0.22s WALL ( 11826 calls) cdiaghg : 51.80s CPU 49.69s WALL ( 14736 calls) cegterg:over : 12.51s CPU 9.93s WALL ( 11826 calls) cegterg:upda : 0.34s CPU 1.70s WALL ( 11826 calls) cegterg:last : 0.09s CPU 0.59s WALL ( 2931 calls) Called by h_psi: h_psi:vloc : 95.65s CPU 101.77s WALL ( 15027 calls) h_psi:vnl : 15.16s CPU 14.41s WALL ( 15027 calls) add_vuspsi : 2.14s CPU 4.97s WALL ( 15027 calls) General routines calbec : 16.80s CPU 12.17s WALL ( 17937 calls) fft : 0.50s CPU 1.17s WALL ( 325 calls) ffts : 0.07s CPU 0.07s WALL ( 84 calls) fftw : 107.96s CPU 113.89s WALL ( 1034456 calls) interpolate : 0.17s CPU 0.19s WALL ( 84 calls) Parallel routines fft_scatter : 77.05s CPU 79.96s WALL ( 1034865 calls) PWSCF : 4m11.74s CPU 4m50.51s WALL This run was terminated on: 6:36:27 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=