Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:54:42 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 10 5 2 159 61 11 Max 11 6 3 165 70 15 Sum 511 283 97 7799 3119 645 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.8105 a.u. unit-cell volume = 78.7126 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 4.810457 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 189 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.1020621), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.5103104), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0005787 k( 8) = ( 0.0000000 0.0962250 -0.0340207), wk = 0.0034722 k( 9) = ( 0.0000000 0.0962250 0.0680414), wk = 0.0034722 k( 10) = ( 0.0000000 0.0962250 0.1701035), wk = 0.0034722 k( 11) = ( 0.0000000 0.0962250 0.2721655), wk = 0.0034722 k( 12) = ( 0.0000000 0.0962250 0.3742276), wk = 0.0034722 k( 13) = ( 0.0000000 0.0962250 0.4762897), wk = 0.0034722 k( 14) = ( 0.0000000 0.0962250 -0.6463931), wk = 0.0034722 k( 15) = ( 0.0000000 0.0962250 -0.5443311), wk = 0.0034722 k( 16) = ( 0.0000000 0.0962250 -0.4422690), wk = 0.0034722 k( 17) = ( 0.0000000 0.0962250 -0.3402069), wk = 0.0034722 k( 18) = ( 0.0000000 0.0962250 -0.2381448), wk = 0.0034722 k( 19) = ( 0.0000000 0.0962250 -0.1360828), wk = 0.0034722 k( 20) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0034722 k( 21) = ( 0.0000000 0.1924501 0.0340207), wk = 0.0034722 k( 22) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0034722 k( 23) = ( 0.0000000 0.1924501 0.2381448), wk = 0.0034722 k( 24) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0034722 k( 25) = ( 0.0000000 0.1924501 0.4422690), wk = 0.0034722 k( 26) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0034722 k( 27) = ( 0.0000000 0.1924501 -0.5783517), wk = 0.0034722 k( 28) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0034722 k( 29) = ( 0.0000000 0.1924501 -0.3742276), wk = 0.0034722 k( 30) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0034722 k( 31) = ( 0.0000000 0.1924501 -0.1701035), wk = 0.0034722 k( 32) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0034722 k( 33) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0034722 k( 34) = ( 0.0000000 0.2886751 0.1020621), wk = 0.0034722 k( 35) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0034722 k( 36) = ( 0.0000000 0.2886751 0.3061862), wk = 0.0034722 k( 37) = ( 0.0000000 0.2886751 0.4082483), wk = 0.0034722 k( 38) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0034722 k( 39) = ( 0.0000000 0.2886751 -0.6123724), wk = 0.0034722 k( 40) = ( 0.0000000 0.2886751 -0.5103104), wk = 0.0034722 k( 41) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0034722 k( 42) = ( 0.0000000 0.2886751 -0.3061862), wk = 0.0034722 k( 43) = ( 0.0000000 0.2886751 -0.2041241), wk = 0.0034722 k( 44) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0034722 k( 45) = ( 0.0000000 0.3849002 -0.0340207), wk = 0.0034722 k( 46) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0034722 k( 47) = ( 0.0000000 0.3849002 0.1701035), wk = 0.0034722 k( 48) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0034722 k( 49) = ( 0.0000000 0.3849002 0.3742276), wk = 0.0034722 k( 50) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0034722 k( 51) = ( 0.0000000 0.3849002 -0.6463931), wk = 0.0034722 k( 52) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0034722 k( 53) = ( 0.0000000 0.3849002 -0.4422690), wk = 0.0034722 k( 54) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0034722 k( 55) = ( 0.0000000 0.3849002 -0.2381448), wk = 0.0034722 k( 56) = ( 0.0000000 0.4811252 -0.1701035), wk = 0.0034722 k( 57) = ( 0.0000000 0.4811252 -0.0680414), wk = 0.0034722 k( 58) = ( 0.0000000 0.4811252 0.0340207), wk = 0.0034722 k( 59) = ( 0.0000000 0.4811252 0.1360828), wk = 0.0034722 k( 60) = ( 0.0000000 0.4811252 0.2381448), wk = 0.0034722 k( 61) = ( 0.0000000 0.4811252 0.3402069), wk = 0.0034722 k( 62) = ( 0.0000000 0.4811252 -0.7824759), wk = 0.0034722 k( 63) = ( 0.0000000 0.4811252 -0.6804138), wk = 0.0034722 k( 64) = ( 0.0000000 0.4811252 -0.5783517), wk = 0.0034722 k( 65) = ( 0.0000000 0.4811252 -0.4762897), wk = 0.0034722 k( 66) = ( 0.0000000 0.4811252 -0.3742276), wk = 0.0034722 k( 67) = ( 0.0000000 0.4811252 -0.2721655), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5773503 0.3061862), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5773503 0.7144345), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0017361 k( 75) = ( 0.0833333 0.1443376 -0.1020621), wk = 0.0069444 k( 76) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0034722 k( 77) = ( 0.0833333 0.1443376 0.2041241), wk = 0.0069444 k( 78) = ( 0.0833333 0.1443376 0.3061862), wk = 0.0069444 k( 79) = ( 0.0833333 0.1443376 0.4082483), wk = 0.0069444 k( 80) = ( 0.0833333 0.1443376 -0.7144345), wk = 0.0069444 k( 81) = ( 0.0833333 0.1443376 -0.6123724), wk = 0.0034722 k( 82) = ( 0.0833333 0.2405626 -0.1360828), wk = 0.0069444 k( 83) = ( 0.0833333 0.2405626 -0.0340207), wk = 0.0069444 k( 84) = ( 0.0833333 0.2405626 0.0680414), wk = 0.0069444 k( 85) = ( 0.0833333 0.2405626 0.1701035), wk = 0.0069444 k( 86) = ( 0.0833333 0.2405626 0.2721655), wk = 0.0069444 k( 87) = ( 0.0833333 0.2405626 0.3742276), wk = 0.0069444 k( 88) = ( 0.0833333 0.2405626 -0.7484552), wk = 0.0069444 k( 89) = ( 0.0833333 0.2405626 -0.6463931), wk = 0.0069444 k( 90) = ( 0.0833333 0.2405626 -0.5443311), wk = 0.0069444 k( 91) = ( 0.0833333 0.2405626 -0.4422690), wk = 0.0069444 k( 92) = ( 0.0833333 0.2405626 -0.3402069), wk = 0.0069444 k( 93) = ( 0.0833333 0.2405626 -0.2381448), wk = 0.0069444 k( 94) = ( 0.0833333 0.3367877 -0.1701035), wk = 0.0069444 k( 95) = ( 0.0833333 0.3367877 -0.0680414), wk = 0.0069444 k( 96) = ( 0.0833333 0.3367877 0.0340207), wk = 0.0069444 k( 97) = ( 0.0833333 0.3367877 0.1360828), wk = 0.0069444 k( 98) = ( 0.0833333 0.3367877 0.2381448), wk = 0.0069444 k( 99) = ( 0.0833333 0.3367877 0.3402069), wk = 0.0069444 k( 100) = ( 0.0833333 0.3367877 -0.7824759), wk = 0.0069444 k( 101) = ( 0.0833333 0.3367877 -0.6804138), wk = 0.0069444 k( 102) = ( 0.0833333 0.3367877 -0.5783517), wk = 0.0069444 k( 103) = ( 0.0833333 0.3367877 -0.4762897), wk = 0.0069444 k( 104) = ( 0.0833333 0.3367877 -0.3742276), wk = 0.0069444 k( 105) = ( 0.0833333 0.3367877 -0.2721655), wk = 0.0069444 k( 106) = ( 0.0833333 0.4330127 -0.2041241), wk = 0.0069444 k( 107) = ( 0.0833333 0.4330127 -0.1020621), wk = 0.0069444 k( 108) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0069444 k( 109) = ( 0.0833333 0.4330127 0.1020621), wk = 0.0069444 k( 110) = ( 0.0833333 0.4330127 0.2041241), wk = 0.0069444 k( 111) = ( 0.0833333 0.4330127 0.3061862), wk = 0.0069444 k( 112) = ( 0.0833333 0.4330127 -0.8164966), wk = 0.0069444 k( 113) = ( 0.0833333 0.4330127 -0.7144345), wk = 0.0069444 k( 114) = ( 0.0833333 0.4330127 -0.6123724), wk = 0.0069444 k( 115) = ( 0.0833333 0.4330127 -0.5103104), wk = 0.0069444 k( 116) = ( 0.0833333 0.4330127 -0.4082483), wk = 0.0069444 k( 117) = ( 0.0833333 0.4330127 -0.3061862), wk = 0.0069444 k( 118) = ( 0.0833333 -0.6254628 0.1701035), wk = 0.0069444 k( 119) = ( 0.0833333 -0.6254628 0.2721655), wk = 0.0069444 k( 120) = ( 0.0833333 -0.6254628 0.3742276), wk = 0.0069444 k( 121) = ( 0.0833333 -0.6254628 0.4762897), wk = 0.0069444 k( 122) = ( 0.0833333 -0.6254628 0.5783517), wk = 0.0069444 k( 123) = ( 0.0833333 -0.6254628 0.6804138), wk = 0.0069444 k( 124) = ( 0.0833333 -0.6254628 -0.4422690), wk = 0.0069444 k( 125) = ( 0.0833333 -0.6254628 -0.3402069), wk = 0.0069444 k( 126) = ( 0.0833333 -0.6254628 -0.2381448), wk = 0.0069444 k( 127) = ( 0.0833333 -0.6254628 -0.1360828), wk = 0.0069444 k( 128) = ( 0.0833333 -0.6254628 -0.0340207), wk = 0.0069444 k( 129) = ( 0.0833333 -0.6254628 0.0680414), wk = 0.0069444 k( 130) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0069444 k( 131) = ( 0.1666667 0.2886751 -0.1020621), wk = 0.0069444 k( 132) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0034722 k( 133) = ( 0.1666667 0.2886751 0.3061862), wk = 0.0069444 k( 134) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0069444 k( 135) = ( 0.1666667 0.2886751 -0.7144345), wk = 0.0069444 k( 136) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0034722 k( 137) = ( 0.1666667 0.3849002 -0.2381448), wk = 0.0069444 k( 138) = ( 0.1666667 0.3849002 -0.1360828), wk = 0.0069444 k( 139) = ( 0.1666667 0.3849002 -0.0340207), wk = 0.0069444 k( 140) = ( 0.1666667 0.3849002 0.0680414), wk = 0.0069444 k( 141) = ( 0.1666667 0.3849002 0.1701035), wk = 0.0069444 k( 142) = ( 0.1666667 0.3849002 0.2721655), wk = 0.0069444 k( 143) = ( 0.1666667 0.3849002 -0.8505173), wk = 0.0069444 k( 144) = ( 0.1666667 0.3849002 -0.7484552), wk = 0.0069444 k( 145) = ( 0.1666667 0.3849002 -0.6463931), wk = 0.0069444 k( 146) = ( 0.1666667 0.3849002 -0.5443311), wk = 0.0069444 k( 147) = ( 0.1666667 0.3849002 -0.4422690), wk = 0.0069444 k( 148) = ( 0.1666667 0.3849002 -0.3402069), wk = 0.0069444 k( 149) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0069444 k( 150) = ( 0.1666667 -0.6735753 0.2381448), wk = 0.0069444 k( 151) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0069444 k( 152) = ( 0.1666667 -0.6735753 0.4422690), wk = 0.0069444 k( 153) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0069444 k( 154) = ( 0.1666667 -0.6735753 0.6463931), wk = 0.0069444 k( 155) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0069444 k( 156) = ( 0.1666667 -0.6735753 -0.3742276), wk = 0.0069444 k( 157) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0069444 k( 158) = ( 0.1666667 -0.6735753 -0.1701035), wk = 0.0069444 k( 159) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0069444 k( 160) = ( 0.1666667 -0.6735753 0.0340207), wk = 0.0069444 k( 161) = ( 0.1666667 -0.5773503 0.1020621), wk = 0.0069444 k( 162) = ( 0.1666667 -0.5773503 0.2041241), wk = 0.0034722 k( 163) = ( 0.1666667 -0.5773503 0.4082483), wk = 0.0069444 k( 164) = ( 0.1666667 -0.5773503 0.5103104), wk = 0.0069444 k( 165) = ( 0.1666667 -0.5773503 0.6123724), wk = 0.0069444 k( 166) = ( 0.1666667 -0.5773503 -0.5103104), wk = 0.0069444 k( 167) = ( 0.1666667 -0.5773503 -0.4082483), wk = 0.0034722 k( 168) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0069444 k( 169) = ( 0.2500000 -0.7216878 0.2041241), wk = 0.0069444 k( 170) = ( 0.2500000 -0.7216878 0.3061862), wk = 0.0069444 k( 171) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0034722 k( 172) = ( 0.2500000 -0.7216878 -0.4082483), wk = 0.0069444 k( 173) = ( 0.2500000 -0.7216878 -0.3061862), wk = 0.0069444 k( 174) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0034722 k( 175) = ( 0.2500000 -0.6254628 0.0680414), wk = 0.0069444 k( 176) = ( 0.2500000 -0.6254628 0.1701035), wk = 0.0069444 k( 177) = ( 0.2500000 -0.6254628 0.2721655), wk = 0.0069444 k( 178) = ( 0.2500000 -0.6254628 0.3742276), wk = 0.0069444 k( 179) = ( 0.2500000 -0.6254628 0.4762897), wk = 0.0069444 k( 180) = ( 0.2500000 -0.6254628 0.5783517), wk = 0.0069444 k( 181) = ( 0.2500000 -0.6254628 -0.5443311), wk = 0.0069444 k( 182) = ( 0.2500000 -0.6254628 -0.4422690), wk = 0.0069444 k( 183) = ( 0.2500000 -0.6254628 -0.3402069), wk = 0.0069444 k( 184) = ( 0.2500000 -0.6254628 -0.2381448), wk = 0.0069444 k( 185) = ( 0.2500000 -0.6254628 -0.1360828), wk = 0.0069444 k( 186) = ( 0.2500000 -0.6254628 -0.0340207), wk = 0.0069444 k( 187) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.5773503 0.1020621), wk = 0.0069444 k( 189) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0005787 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0034722 k( 9) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0034722 k( 10) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0034722 k( 11) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0034722 k( 12) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0034722 k( 13) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0034722 k( 14) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0034722 k( 15) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0034722 k( 16) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0034722 k( 17) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0034722 k( 18) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0034722 k( 19) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0034722 k( 20) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0034722 k( 21) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0034722 k( 22) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0034722 k( 23) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0034722 k( 24) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0034722 k( 25) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0034722 k( 26) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0034722 k( 27) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0034722 k( 28) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0034722 k( 29) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0034722 k( 30) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0034722 k( 31) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0034722 k( 32) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034722 k( 33) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0034722 k( 34) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0034722 k( 35) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0034722 k( 36) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0034722 k( 37) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0034722 k( 38) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0034722 k( 39) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0034722 k( 40) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0034722 k( 41) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0034722 k( 42) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0034722 k( 43) = ( 0.0000000 0.2500000 -0.0833333), wk = 0.0034722 k( 44) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0034722 k( 45) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0034722 k( 46) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0034722 k( 47) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0034722 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0034722 k( 49) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0034722 k( 50) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0034722 k( 51) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0034722 k( 52) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0034722 k( 53) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0034722 k( 54) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0034722 k( 55) = ( 0.0000000 0.3333333 -0.0833333), wk = 0.0034722 k( 56) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0034722 k( 57) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0034722 k( 58) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0034722 k( 59) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0034722 k( 60) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0034722 k( 61) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0034722 k( 62) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0034722 k( 63) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0034722 k( 64) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0034722 k( 65) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0034722 k( 66) = ( 0.0000000 0.4166667 -0.1666667), wk = 0.0034722 k( 67) = ( 0.0000000 0.4166667 -0.0833333), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5000000 0.4166667), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0017361 k( 75) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0069444 k( 76) = ( 0.0833333 0.1666667 0.0833333), wk = 0.0034722 k( 77) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0069444 k( 79) = ( 0.0833333 0.1666667 0.4166667), wk = 0.0069444 k( 80) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0069444 k( 81) = ( 0.0833333 0.1666667 -0.4166667), wk = 0.0034722 k( 82) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0069444 k( 83) = ( 0.0833333 0.2500000 0.0833333), wk = 0.0069444 k( 84) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0069444 k( 85) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0069444 k( 86) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0069444 k( 87) = ( 0.0833333 0.2500000 0.4166667), wk = 0.0069444 k( 88) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0069444 k( 89) = ( 0.0833333 0.2500000 -0.4166667), wk = 0.0069444 k( 90) = ( 0.0833333 0.2500000 -0.3333333), wk = 0.0069444 k( 91) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0069444 k( 92) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0069444 k( 93) = ( 0.0833333 0.2500000 -0.0833333), wk = 0.0069444 k( 94) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0069444 k( 95) = ( 0.0833333 0.3333333 0.0833333), wk = 0.0069444 k( 96) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0069444 k( 97) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0069444 k( 98) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0069444 k( 99) = ( 0.0833333 0.3333333 0.4166667), wk = 0.0069444 k( 100) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.0833333 0.3333333 -0.4166667), wk = 0.0069444 k( 102) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0069444 k( 103) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0069444 k( 104) = ( 0.0833333 0.3333333 -0.1666667), wk = 0.0069444 k( 105) = ( 0.0833333 0.3333333 -0.0833333), wk = 0.0069444 k( 106) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0069444 k( 107) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0069444 k( 108) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0069444 k( 109) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0069444 k( 110) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0069444 k( 111) = ( 0.0833333 0.4166667 0.4166667), wk = 0.0069444 k( 112) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0069444 k( 113) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0069444 k( 114) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0069444 k( 115) = ( 0.0833333 0.4166667 -0.2500000), wk = 0.0069444 k( 116) = ( 0.0833333 0.4166667 -0.1666667), wk = 0.0069444 k( 117) = ( 0.0833333 0.4166667 -0.0833333), wk = 0.0069444 k( 118) = ( 0.0833333 -0.5000000 -0.0000000), wk = 0.0069444 k( 119) = ( 0.0833333 -0.5000000 0.0833333), wk = 0.0069444 k( 120) = ( 0.0833333 -0.5000000 0.1666667), wk = 0.0069444 k( 121) = ( 0.0833333 -0.5000000 0.2500000), wk = 0.0069444 k( 122) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0069444 k( 123) = ( 0.0833333 -0.5000000 0.4166667), wk = 0.0069444 k( 124) = ( 0.0833333 -0.5000000 -0.5000000), wk = 0.0069444 k( 125) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0069444 k( 126) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0069444 k( 127) = ( 0.0833333 -0.5000000 -0.2500000), wk = 0.0069444 k( 128) = ( 0.0833333 -0.5000000 -0.1666667), wk = 0.0069444 k( 129) = ( 0.0833333 -0.5000000 -0.0833333), wk = 0.0069444 k( 130) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0069444 k( 131) = ( 0.1666667 0.3333333 0.0833333), wk = 0.0069444 k( 132) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0034722 k( 133) = ( 0.1666667 0.3333333 0.4166667), wk = 0.0069444 k( 134) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0069444 k( 135) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0069444 k( 136) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0034722 k( 137) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0069444 k( 138) = ( 0.1666667 0.4166667 0.0833333), wk = 0.0069444 k( 139) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0069444 k( 140) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0069444 k( 141) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0069444 k( 142) = ( 0.1666667 0.4166667 0.4166667), wk = 0.0069444 k( 143) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0069444 k( 144) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0069444 k( 145) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0069444 k( 146) = ( 0.1666667 0.4166667 -0.2500000), wk = 0.0069444 k( 147) = ( 0.1666667 0.4166667 -0.1666667), wk = 0.0069444 k( 148) = ( 0.1666667 0.4166667 -0.0833333), wk = 0.0069444 k( 149) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 150) = ( 0.1666667 -0.5000000 0.0833333), wk = 0.0069444 k( 151) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0069444 k( 152) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 153) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0069444 k( 154) = ( 0.1666667 -0.5000000 0.4166667), wk = 0.0069444 k( 155) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 156) = ( 0.1666667 -0.5000000 -0.4166667), wk = 0.0069444 k( 157) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0069444 k( 158) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 159) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0069444 k( 160) = ( 0.1666667 -0.5000000 -0.0833333), wk = 0.0069444 k( 161) = ( 0.1666667 -0.4166667 -0.0000000), wk = 0.0069444 k( 162) = ( 0.1666667 -0.4166667 0.0833333), wk = 0.0034722 k( 163) = ( 0.1666667 -0.4166667 0.2500000), wk = 0.0069444 k( 164) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0069444 k( 165) = ( 0.1666667 -0.4166667 0.4166667), wk = 0.0069444 k( 166) = ( 0.1666667 -0.4166667 -0.5000000), wk = 0.0069444 k( 167) = ( 0.1666667 -0.4166667 -0.4166667), wk = 0.0034722 k( 168) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0069444 k( 169) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0069444 k( 170) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0069444 k( 171) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0034722 k( 172) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0069444 k( 173) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0069444 k( 174) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0034722 k( 175) = ( 0.2500000 -0.4166667 -0.0000000), wk = 0.0069444 k( 176) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0069444 k( 177) = ( 0.2500000 -0.4166667 0.1666667), wk = 0.0069444 k( 178) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0069444 k( 179) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0069444 k( 180) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0069444 k( 181) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0069444 k( 182) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0069444 k( 183) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0069444 k( 184) = ( 0.2500000 -0.4166667 -0.2500000), wk = 0.0069444 k( 185) = ( 0.2500000 -0.4166667 -0.1666667), wk = 0.0069444 k( 186) = ( 0.2500000 -0.4166667 -0.0833333), wk = 0.0069444 k( 187) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0069444 k( 189) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0034722 Dense grid: 7799 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 18, 16) NL pseudopotentials 0.00 Mb ( 9, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 160) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 18, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 7.99971, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 36.9 secs per-process dynamical memory: 14.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 44.0 secs total energy = -26.94186645 Ry Harris-Foulkes estimate = -27.01609399 Ry estimated scf accuracy < 0.22096740 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 47.5 secs total energy = -26.94685518 Ry Harris-Foulkes estimate = -26.95842198 Ry estimated scf accuracy < 0.04120921 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.6 secs total energy = -26.94825576 Ry Harris-Foulkes estimate = -26.94972784 Ry estimated scf accuracy < 0.00807212 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.6 secs total energy = -26.94879937 Ry Harris-Foulkes estimate = -26.94881386 Ry estimated scf accuracy < 0.00013742 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 2.5 total cpu time spent up to now is 57.6 secs total energy = -26.94882460 Ry Harris-Foulkes estimate = -26.94882449 Ry estimated scf accuracy < 0.00004364 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 60.6 secs total energy = -26.94883132 Ry Harris-Foulkes estimate = -26.94883049 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -26.94883165 Ry Harris-Foulkes estimate = -26.94883143 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 1.1 total cpu time spent up to now is 67.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev): -9.0209 -9.0209 11.3617 11.3617 11.3831 11.3831 11.3831 11.3831 20.3285 20.3285 20.3366 20.3366 20.3366 20.3366 21.9095 21.9095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1021 ( 375 PWs) bands (ev): -8.8503 -8.8503 10.4541 10.4541 11.1857 11.1857 11.1995 11.1995 20.5503 20.5503 20.6093 20.6093 20.6150 20.6150 22.4717 22.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 380 PWs) bands (ev): -8.3448 -8.3448 8.3309 8.3309 10.7387 10.7387 10.7520 10.7520 20.8787 20.8787 21.2540 21.2540 21.2605 21.2605 23.7968 23.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 380 PWs) bands (ev): -7.5273 -7.5273 5.8348 5.8348 10.2233 10.2233 10.2360 10.2360 21.1936 21.1936 21.8678 21.8678 21.8747 21.8747 25.1198 25.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 389 PWs) bands (ev): -6.4600 -6.4600 3.4142 3.4142 9.7833 9.7833 9.7956 9.7956 21.4673 21.4673 22.1795 22.1795 22.1863 22.1863 26.0665 26.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5103 ( 386 PWs) bands (ev): -5.3325 -5.3325 1.4265 1.4265 9.4968 9.4968 9.5089 9.5089 21.6504 21.6504 22.2374 22.2374 22.2439 22.2439 26.5985 26.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 392 PWs) bands (ev): -4.7430 -4.7430 0.5432 0.5432 9.3980 9.3980 9.4100 9.4100 21.7137 21.7137 22.2282 22.2282 22.2345 22.2345 26.7669 26.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.0340 ( 375 PWs) bands (ev): -8.8503 -8.8503 10.4541 10.4541 11.1857 11.1857 11.1995 11.1995 20.5503 20.5503 20.6093 20.6093 20.6150 20.6150 22.4717 22.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962 0.0680 ( 383 PWs) bands (ev): -8.7936 -8.7936 10.7783 10.7783 10.8147 10.8147 10.8250 10.8250 19.9851 19.9851 21.0798 21.0798 21.0836 21.0836 22.5361 22.5361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962 0.1701 ( 377 PWs) bands (ev): -8.4000 -8.4000 9.0501 9.0501 10.2551 10.2551 10.7082 10.7082 20.0275 20.0282 21.6662 21.6666 21.8813 21.8813 23.4656 23.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962 0.2722 ( 382 PWs) bands (ev): -7.6860 -7.6860 6.7012 6.7013 9.7052 9.7052 10.2877 10.2877 20.4985 20.4998 22.0799 22.0804 22.6149 22.6149 24.6033 24.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962 0.3742 ( 384 PWs) bands (ev): -6.6969 -6.6969 4.2770 4.2771 9.2993 9.2993 9.7460 9.7460 20.9730 20.9745 22.3632 22.3633 22.9795 22.9795 25.5532 25.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962 0.4763 ( 383 PWs) bands (ev): -5.5625 -5.5624 2.1351 2.1352 9.0996 9.0996 9.2444 9.2445 21.2925 21.2940 22.4550 22.4554 22.9668 22.9668 26.4010 26.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.6464 ( 389 PWs) bands (ev): -4.7035 -4.7034 0.8007 0.8008 8.8792 8.8793 9.1250 9.1250 21.5451 21.5465 22.4305 22.4312 22.7748 22.7748 26.9304 26.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.5443 ( 390 PWs) bands (ev): -4.9098 -4.9097 1.1031 1.1033 8.7070 8.7071 9.3642 9.3642 21.8277 21.8287 22.3385 22.3399 22.5555 22.5555 26.8875 26.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.4423 ( 388 PWs) bands (ev): -5.9416 -5.9416 2.7942 2.7944 8.7569 8.7570 9.7823 9.7823 21.9589 21.9593 22.3005 22.3008 22.3176 22.3197 26.2923 26.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.3402 ( 379 PWs) bands (ev): -7.0526 -7.0526 5.0662 5.0663 9.0365 9.0365 10.3132 10.3132 21.6901 21.6915 21.8817 21.8817 22.3810 22.3824 25.3821 25.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.2381 ( 383 PWs) bands (ev): -7.9580 -7.9580 7.4793 7.4793 9.5332 9.5333 10.8427 10.8427 21.2562 21.2583 21.2621 21.2622 22.0510 22.0511 24.3382 24.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0962-0.1361 ( 379 PWs) bands (ev): -8.5682 -8.5682 9.5190 9.5190 10.2847 10.2848 11.1955 11.1955 20.7112 20.7113 20.7524 20.7542 21.4092 21.4103 23.2120 23.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0680 ( 380 PWs) bands (ev): -8.3448 -8.3448 8.3309 8.3309 10.7387 10.7387 10.7520 10.7520 20.8787 20.8787 21.2540 21.2540 21.2605 21.2605 23.7968 23.7968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.0340 ( 377 PWs) bands (ev): -8.4000 -8.4000 9.0501 9.0501 10.2551 10.2551 10.7082 10.7082 20.0275 20.0282 21.6662 21.6666 21.8813 21.8813 23.4656 23.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.1361 ( 371 PWs) bands (ev): -8.1211 -8.1211 9.2984 9.2984 9.5926 9.5926 9.6028 9.6028 19.2499 19.2499 22.8589 22.8589 22.8610 22.8610 23.4693 23.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.2381 ( 382 PWs) bands (ev): -7.5202 -7.5202 7.4474 7.4475 8.9883 8.9883 9.3749 9.3749 19.1864 19.1870 23.4335 23.4346 23.8011 23.8011 23.9784 23.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.3402 ( 383 PWs) bands (ev): -6.6322 -6.6322 5.2255 5.2257 8.5591 8.5591 8.8596 8.8596 19.5867 19.5879 23.8779 23.8800 24.3293 24.3297 24.3658 24.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.4423 ( 389 PWs) bands (ev): -5.5517 -5.5516 3.1033 3.1035 8.2016 8.2017 8.3724 8.3724 19.9926 19.9941 23.9877 23.9881 24.4475 24.4475 25.3137 25.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.6804 ( 385 PWs) bands (ev): -4.5657 -4.5655 1.5199 1.5202 7.6071 7.6071 8.4464 8.4464 20.3474 20.3489 23.9209 23.9212 24.1965 24.1965 26.6345 26.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.5784 ( 393 PWs) bands (ev): -4.3759 -4.3757 1.2450 1.2454 7.1984 7.1984 8.7665 8.7665 20.8049 20.8064 23.7722 23.7734 23.7943 23.7944 27.2564 27.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.4763 ( 389 PWs) bands (ev): -5.1939 -5.1937 2.4915 2.4918 7.0520 7.0521 9.2865 9.2865 21.4094 21.4108 23.2917 23.2917 23.5009 23.5037 26.6562 26.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.3742 ( 391 PWs) bands (ev): -6.2914 -6.2913 4.4387 4.4390 7.2437 7.2438 9.9168 9.9168 22.0127 22.0138 22.6268 22.6269 23.0239 23.0288 25.5959 25.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.2722 ( 385 PWs) bands (ev): -7.2575 -7.2574 6.3193 6.3195 8.0028 8.0029 10.5071 10.5071 21.8418 21.8418 22.0841 22.0856 22.4168 22.4204 24.8437 24.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.1701 ( 383 PWs) bands (ev): -7.9580 -7.9580 7.4793 7.4793 9.5332 9.5333 10.8427 10.8427 21.2562 21.2583 21.2621 21.2622 22.0510 22.0511 24.3382 24.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1021 ( 380 PWs) bands (ev): -7.5273 -7.5273 5.8348 5.8348 10.2233 10.2233 10.2360 10.2360 21.1936 21.1936 21.8678 21.8678 21.8747 21.8747 25.1198 25.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 382 PWs) bands (ev): -7.6860 -7.6860 6.7012 6.7013 9.7052 9.7052 10.2877 10.2877 20.4985 20.4998 22.0799 22.0804 22.6149 22.6149 24.6033 24.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.1021 ( 382 PWs) bands (ev): -7.5202 -7.5202 7.4474 7.4475 8.9883 8.9883 9.3749 9.3749 19.1864 19.1870 23.4335 23.4346 23.8011 23.8011 23.9784 23.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.2041 ( 375 PWs) bands (ev): -7.0377 -7.0377 7.3702 7.3702 8.3113 8.3113 8.3200 8.3200 18.2676 18.2676 23.0748 23.0748 25.0197 25.0197 25.0233 25.0233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.3062 ( 390 PWs) bands (ev): -6.2678 -6.2677 5.8268 5.8270 7.7980 7.7982 7.8307 7.8308 18.1320 18.1325 22.7696 22.7711 25.7653 25.7659 25.8995 25.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.4082 ( 390 PWs) bands (ev): -5.2863 -5.2862 4.0430 4.0433 7.0039 7.0040 7.6039 7.6039 18.5199 18.5209 23.3058 23.3090 26.0234 26.0249 26.2248 26.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.7144 ( 390 PWs) bands (ev): -4.3008 -4.3006 2.5185 2.5190 6.1556 6.1557 7.6609 7.6609 19.0095 19.0108 24.6313 24.6370 26.0453 26.0453 26.2028 26.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.6124 ( 388 PWs) bands (ev): -3.8338 -3.8335 1.8748 1.8755 5.5081 5.5083 7.9917 7.9917 19.5847 19.5860 25.4230 25.4261 25.5257 25.5259 27.0247 27.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5103 ( 393 PWs) bands (ev): -4.3310 -4.3307 2.5413 2.5420 5.2384 5.2386 8.5518 8.5518 20.3325 20.3339 24.7473 24.7474 25.2405 25.2430 27.0531 27.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.4082 ( 399 PWs) bands (ev): -5.3180 -5.3178 3.7089 3.7095 5.7056 5.7058 9.2485 9.2485 21.2205 21.2220 23.7233 23.7233 24.4227 24.4292 26.0894 26.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.3062 ( 391 PWs) bands (ev): -6.2914 -6.2913 4.4387 4.4390 7.2437 7.2438 9.9168 9.9168 22.0127 22.0138 22.6268 22.6269 23.0239 23.0288 25.5959 25.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.2041 ( 379 PWs) bands (ev): -7.0526 -7.0526 5.0662 5.0663 9.0365 9.0365 10.3132 10.3132 21.6901 21.6915 21.8817 21.8817 22.3810 22.3824 25.3821 25.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.1361 ( 389 PWs) bands (ev): -6.4600 -6.4600 3.4142 3.4142 9.7833 9.7833 9.7956 9.7956 21.4673 21.4673 22.1795 22.1795 22.1863 22.1863 26.0665 26.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0340 ( 384 PWs) bands (ev): -6.6969 -6.6969 4.2770 4.2771 9.2993 9.2993 9.7460 9.7460 20.9730 20.9745 22.3632 22.3633 22.9795 22.9795 25.5532 25.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.0680 ( 383 PWs) bands (ev): -6.6322 -6.6322 5.2255 5.2257 8.5591 8.5591 8.8596 8.8596 19.5867 19.5879 23.8779 23.8800 24.3293 24.3297 24.3658 24.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.1701 ( 390 PWs) bands (ev): -6.2678 -6.2677 5.8268 5.8270 7.7980 7.7982 7.8307 7.8308 18.1320 18.1325 22.7696 22.7711 25.7653 25.7659 25.8995 25.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2722 ( 387 PWs) bands (ev): -5.6300 -5.6300 5.2647 5.2647 7.2737 7.2737 7.2813 7.2813 17.1463 17.1463 21.8103 21.8103 27.1564 27.1564 27.1622 27.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.3742 ( 388 PWs) bands (ev): -4.7901 -4.7901 4.1221 4.1223 6.5567 6.5568 6.9851 6.9851 17.0895 17.0900 21.7174 21.7187 27.7882 27.7885 27.8323 27.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.7485 ( 392 PWs) bands (ev): -3.9225 -3.9223 3.1634 3.1640 5.3550 5.3553 6.9867 6.9867 17.6763 17.6772 22.6546 22.6573 27.8300 27.8300 27.9450 27.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.6464 ( 388 PWs) bands (ev): -3.4009 -3.4005 2.7932 2.7946 4.1900 4.1908 7.2805 7.2805 18.4358 18.4368 24.4446 24.4499 27.2443 27.2443 27.9242 27.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.5443 ( 389 PWs) bands (ev): -3.5971 -3.5967 2.8592 2.8611 3.9059 3.9072 7.8303 7.8303 19.3086 19.3098 25.9659 25.9733 26.1745 26.1746 27.6769 27.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.4423 ( 393 PWs) bands (ev): -4.3310 -4.3307 2.5413 2.5420 5.2384 5.2386 8.5518 8.5518 20.3325 20.3339 24.7473 24.7474 25.2405 25.2430 27.0531 27.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.3402 ( 389 PWs) bands (ev): -5.1939 -5.1937 2.4915 2.4918 7.0520 7.0521 9.2865 9.2865 21.4094 21.4108 23.2917 23.2917 23.5009 23.5037 26.6562 26.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2381 ( 388 PWs) bands (ev): -5.9416 -5.9416 2.7942 2.7944 8.7569 8.7570 9.7823 9.7823 21.9589 21.9593 22.3005 22.3008 22.3176 22.3197 26.2923 26.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.1701 ( 386 PWs) bands (ev): -5.3325 -5.3325 1.4265 1.4265 9.4968 9.4968 9.5089 9.5089 21.6504 21.6504 22.2374 22.2374 22.2439 22.2439 26.5985 26.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.0680 ( 383 PWs) bands (ev): -5.5625 -5.5624 2.1351 2.1352 9.0996 9.0996 9.2444 9.2445 21.2925 21.2940 22.4550 22.4554 22.9668 22.9668 26.4010 26.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.0340 ( 389 PWs) bands (ev): -5.5517 -5.5516 3.1033 3.1035 8.2016 8.2017 8.3724 8.3724 19.9926 19.9941 23.9877 23.9881 24.4475 24.4475 25.3137 25.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.1361 ( 390 PWs) bands (ev): -5.2863 -5.2862 4.0430 4.0433 7.0039 7.0040 7.6039 7.6039 18.5199 18.5209 23.3058 23.3090 26.0234 26.0249 26.2248 26.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.2381 ( 388 PWs) bands (ev): -4.7901 -4.7901 4.1221 4.1223 6.5567 6.5568 6.9851 6.9851 17.0895 17.0900 21.7174 21.7187 27.7882 27.7885 27.8323 27.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811 0.3402 ( 392 PWs) bands (ev): -4.1449 -4.1449 3.3105 3.3105 6.6134 6.6134 6.6205 6.6205 16.2282 16.2282 20.9902 20.9902 28.8631 28.8631 28.8707 28.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.7825 ( 391 PWs) bands (ev): -3.5367 -3.5366 2.6937 2.6940 5.9395 5.9396 6.5443 6.5443 16.4492 16.4496 21.2125 21.2137 29.1018 29.1019 29.1773 29.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.6804 ( 385 PWs) bands (ev): -3.2487 -3.2485 2.7364 2.7372 4.6935 4.6940 6.7745 6.7745 17.3641 17.3649 22.4478 22.4504 28.5220 28.5220 28.9268 28.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.5784 ( 388 PWs) bands (ev): -3.4009 -3.4005 2.7932 2.7946 4.1900 4.1908 7.2805 7.2805 18.4358 18.4368 24.4446 24.4499 27.2443 27.2443 27.9242 27.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.4763 ( 388 PWs) bands (ev): -3.8338 -3.8335 1.8748 1.8755 5.5081 5.5083 7.9917 7.9917 19.5847 19.5860 25.4230 25.4261 25.5257 25.5259 27.0247 27.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.3742 ( 393 PWs) bands (ev): -4.3759 -4.3757 1.2450 1.2454 7.1984 7.1984 8.7665 8.7665 20.8049 20.8064 23.7722 23.7734 23.7943 23.7944 27.2564 27.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4811-0.2722 ( 390 PWs) bands (ev): -4.9098 -4.9097 1.1031 1.1033 8.7070 8.7071 9.3642 9.3642 21.8277 21.8287 22.3385 22.3399 22.5555 22.5555 26.8875 26.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 392 PWs) bands (ev): -4.7430 -4.7430 0.5432 0.5432 9.3980 9.3980 9.4100 9.4100 21.7137 21.7137 22.2282 22.2282 22.2345 22.2345 26.7669 26.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3062 ( 389 PWs) bands (ev): -4.7035 -4.7034 0.8007 0.8008 8.8792 8.8793 9.1250 9.1250 21.5451 21.5465 22.4305 22.4312 22.7748 22.7748 26.9304 26.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 385 PWs) bands (ev): -4.5657 -4.5655 1.5199 1.5202 7.6071 7.6071 8.4464 8.4464 20.3474 20.3489 23.9209 23.9212 24.1965 24.1965 26.6345 26.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 390 PWs) bands (ev): -4.3008 -4.3006 2.5185 2.5190 6.1556 6.1557 7.6609 7.6609 19.0095 19.0108 24.6313 24.6370 26.0453 26.0453 26.2028 26.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 392 PWs) bands (ev): -3.9225 -3.9223 3.1634 3.1640 5.3550 5.3553 6.9867 6.9867 17.6763 17.6772 22.6546 22.6573 27.8300 27.8300 27.9450 27.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7144 ( 391 PWs) bands (ev): -3.5367 -3.5366 2.6937 2.6940 5.9395 5.9396 6.5443 6.5443 16.4492 16.4496 21.2125 21.2137 29.1018 29.1019 29.1773 29.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 388 PWs) bands (ev): -3.3599 -3.3599 2.3575 2.3575 6.3878 6.3878 6.3948 6.3948 15.8800 15.8800 20.7349 20.7349 29.5550 29.5550 29.5634 29.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1021 ( 377 PWs) bands (ev): -8.4000 -8.4000 9.0501 9.0501 10.2551 10.2551 10.7082 10.7082 20.0275 20.0282 21.6662 21.6666 21.8813 21.8813 23.4656 23.4661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 379 PWs) bands (ev): -8.5682 -8.5682 9.5190 9.5190 10.2847 10.2848 11.1955 11.1955 20.7112 20.7113 20.7524 20.7542 21.4092 21.4103 23.2120 23.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.2041 ( 381 PWs) bands (ev): -7.9020 -7.9020 7.9218 7.9220 9.1050 9.1054 10.4578 10.4581 20.0423 20.0432 22.3894 22.3920 22.7009 22.7038 24.0880 24.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.3062 ( 383 PWs) bands (ev): -7.0989 -7.0989 5.9099 5.9101 8.3372 8.3376 10.0113 10.0117 20.5527 20.5543 22.7437 22.7458 23.4255 23.4299 24.7238 24.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.4082 ( 387 PWs) bands (ev): -6.0564 -6.0564 3.6931 3.6933 7.9660 7.9665 9.4284 9.4289 21.0672 21.0696 22.6525 22.6538 23.8857 23.8899 25.6291 25.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.7144 ( 387 PWs) bands (ev): -4.9684 -4.9683 1.8242 1.8245 7.8392 7.8397 8.9224 8.9231 21.3470 21.3500 22.3989 22.3997 24.1154 24.1197 26.6802 26.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.6124 ( 390 PWs) bands (ev): -4.4100 -4.4098 0.9951 0.9954 7.8349 7.8356 8.7053 8.7061 21.4282 21.4314 22.2832 22.2837 24.1764 24.1807 27.1929 27.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1361 ( 382 PWs) bands (ev): -7.6860 -7.6860 6.7012 6.7013 9.7052 9.7052 10.2877 10.2877 20.4985 20.4998 22.0799 22.0804 22.6149 22.6149 24.6033 24.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0340 ( 383 PWs) bands (ev): -7.9580 -7.9580 7.4793 7.4793 9.5332 9.5333 10.8427 10.8427 21.2562 21.2583 21.2621 21.2622 22.0510 22.0511 24.3382 24.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0680 ( 381 PWs) bands (ev): -7.9020 -7.9020 7.9218 7.9220 9.1050 9.1054 10.4578 10.4581 20.0423 20.0432 22.3894 22.3920 22.7009 22.7038 24.0880 24.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.1701 ( 382 PWs) bands (ev): -7.5202 -7.5202 7.4474 7.4475 8.9883 8.9883 9.3749 9.3749 19.1864 19.1870 23.4335 23.4346 23.8011 23.8011 23.9784 23.9784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.2722 ( 383 PWs) bands (ev): -6.8321 -6.8321 6.3355 6.3358 7.8583 7.8593 9.0049 9.0059 19.1146 19.1156 23.6165 23.6185 24.1923 24.1945 24.9461 24.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.3742 ( 390 PWs) bands (ev): -5.8898 -5.8897 4.5862 4.5866 7.1626 7.1636 8.4593 8.4604 19.5745 19.5763 23.7662 23.7685 24.3855 24.3899 25.8013 25.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.7485 ( 390 PWs) bands (ev): -4.8341 -4.8339 2.8011 2.8015 6.7865 6.7874 7.9546 7.9556 20.0479 20.0500 23.7338 23.7349 25.2607 25.2678 26.2652 26.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.6464 ( 387 PWs) bands (ev): -4.0703 -4.0701 1.6715 1.6720 6.4349 6.4355 7.8679 7.8687 20.4632 20.4655 23.4479 23.4492 25.9185 25.9263 27.0363 27.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.5443 ( 387 PWs) bands (ev): -4.2562 -4.2560 1.9350 1.9355 6.1643 6.1648 8.2156 8.2162 20.9640 20.9668 23.0381 23.0393 25.7466 25.7526 27.1939 27.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.4423 ( 389 PWs) bands (ev): -5.1926 -5.1925 3.3383 3.3388 6.1870 6.1874 8.8204 8.8209 21.4893 21.4939 22.5422 22.5447 25.2228 25.2266 26.1327 26.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.3402 ( 384 PWs) bands (ev): -6.2348 -6.2348 4.9062 4.9066 6.8240 6.8244 9.4979 9.4985 21.2188 21.2220 22.6173 22.6182 24.4422 24.4461 25.1208 25.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.2381 ( 383 PWs) bands (ev): -7.0989 -7.0989 5.9099 5.9101 8.3372 8.3376 10.0113 10.0117 20.5527 20.5543 22.7437 22.7458 23.4255 23.4299 24.7238 24.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1701 ( 384 PWs) bands (ev): -6.6969 -6.6969 4.2770 4.2771 9.2993 9.2993 9.7460 9.7460 20.9730 20.9745 22.3632 22.3633 22.9795 22.9795 25.5532 25.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0680 ( 379 PWs) bands (ev): -7.0526 -7.0526 5.0662 5.0663 9.0365 9.0365 10.3132 10.3132 21.6901 21.6915 21.8817 21.8817 22.3810 22.3824 25.3821 25.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0340 ( 383 PWs) bands (ev): -7.0989 -7.0989 5.9099 5.9101 8.3372 8.3376 10.0113 10.0117 20.5527 20.5543 22.7437 22.7458 23.4255 23.4299 24.7238 24.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.1361 ( 383 PWs) bands (ev): -6.8321 -6.8321 6.3355 6.3358 7.8583 7.8593 9.0049 9.0059 19.1146 19.1156 23.6165 23.6185 24.1923 24.1945 24.9461 24.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.2381 ( 390 PWs) bands (ev): -6.2678 -6.2677 5.8268 5.8270 7.7980 7.7982 7.8307 7.8308 18.1320 18.1325 22.7696 22.7711 25.7653 25.7659 25.8995 25.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.3402 ( 389 PWs) bands (ev): -5.4520 -5.4519 4.8060 4.8064 6.8439 6.8461 7.4330 7.4351 18.0569 18.0578 22.4970 22.4989 26.0949 26.0985 27.1623 27.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.7825 ( 393 PWs) bands (ev): -4.5007 -4.5005 3.5853 3.5859 6.0065 6.0080 6.9763 6.9778 18.6106 18.6119 23.1147 23.1177 25.9967 26.0002 27.8562 27.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.6804 ( 391 PWs) bands (ev): -3.7069 -3.7066 2.6266 2.6274 5.1262 5.1270 6.9973 6.9979 19.2689 19.2703 24.4665 24.4710 25.8462 25.8500 27.9508 27.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.5784 ( 391 PWs) bands (ev): -3.5919 -3.5915 2.5140 2.5151 4.5518 4.5525 7.4024 7.4028 19.9669 19.9686 24.6523 24.6542 26.4856 26.4967 27.8925 27.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.4763 ( 394 PWs) bands (ev): -4.2535 -4.2533 3.0358 3.0369 4.7872 4.7879 8.0619 8.0624 20.7756 20.7780 23.6856 23.6874 26.1098 26.1178 27.2506 27.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.3742 ( 389 PWs) bands (ev): -5.1926 -5.1925 3.3383 3.3388 6.1870 6.1874 8.8204 8.8209 21.4893 21.4939 22.5422 22.5447 25.2228 25.2266 26.1327 26.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.2722 ( 387 PWs) bands (ev): -6.0564 -6.0564 3.6931 3.6933 7.9660 7.9665 9.4284 9.4289 21.0672 21.0696 22.6525 22.6538 23.8857 23.8899 25.6291 25.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.2041 ( 383 PWs) bands (ev): -5.5625 -5.5624 2.1351 2.1352 9.0996 9.0996 9.2444 9.2445 21.2925 21.2940 22.4550 22.4554 22.9668 22.9668 26.4010 26.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1021 ( 388 PWs) bands (ev): -5.9416 -5.9416 2.7942 2.7944 8.7569 8.7570 9.7823 9.7823 21.9589 21.9593 22.3005 22.3008 22.3176 22.3197 26.2923 26.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 387 PWs) bands (ev): -6.0564 -6.0564 3.6931 3.6933 7.9660 7.9665 9.4284 9.4289 21.0672 21.0696 22.6525 22.6538 23.8857 23.8899 25.6291 25.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.1021 ( 390 PWs) bands (ev): -5.8898 -5.8897 4.5862 4.5866 7.1626 7.1636 8.4593 8.4604 19.5745 19.5763 23.7662 23.7685 24.3855 24.3899 25.8013 25.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.2041 ( 389 PWs) bands (ev): -5.4520 -5.4519 4.8060 4.8064 6.8439 6.8461 7.4330 7.4351 18.0569 18.0578 22.4970 22.4989 26.0949 26.0985 27.1623 27.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.3062 ( 388 PWs) bands (ev): -4.7901 -4.7901 4.1221 4.1223 6.5567 6.5568 6.9851 6.9851 17.0895 17.0900 21.7174 21.7187 27.7882 27.7885 27.8323 27.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.8165 ( 392 PWs) bands (ev): -4.0203 -4.0202 3.3216 3.3220 6.1900 6.1954 6.3279 6.3332 17.2033 17.2039 21.7529 21.7545 27.8621 27.8662 28.8529 28.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.7144 ( 390 PWs) bands (ev): -3.3883 -3.3881 2.9330 2.9339 4.9596 4.9603 6.3315 6.3320 18.0335 18.0343 22.7427 22.7454 27.5226 27.5255 28.9307 28.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.6124 ( 386 PWs) bands (ev): -3.2230 -3.2226 3.2398 3.2440 3.6919 3.6955 6.7316 6.7319 18.9885 18.9896 24.5123 24.5175 26.7033 26.7061 28.3585 28.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.5103 ( 391 PWs) bands (ev): -3.5919 -3.5915 2.5140 2.5151 4.5518 4.5525 7.4024 7.4028 19.9669 19.9686 24.6523 24.6542 26.4856 26.4967 27.8925 27.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.4082 ( 387 PWs) bands (ev): -4.2562 -4.2560 1.9350 1.9355 6.1643 6.1648 8.2156 8.2162 20.9640 20.9668 23.0381 23.0393 25.7466 25.7526 27.1939 27.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.3062 ( 387 PWs) bands (ev): -4.9684 -4.9683 1.8242 1.8245 7.8392 7.8397 8.9224 8.9231 21.3470 21.3500 22.3989 22.3997 24.1154 24.1197 26.6802 26.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.1701 ( 389 PWs) bands (ev): -4.7035 -4.7034 0.8007 0.8008 8.8792 8.8793 9.1250 9.1250 21.5451 21.5465 22.4305 22.4312 22.7748 22.7748 26.9304 26.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.2722 ( 390 PWs) bands (ev): -4.9098 -4.9097 1.1031 1.1033 8.7070 8.7071 9.3642 9.3642 21.8277 21.8287 22.3385 22.3399 22.5555 22.5555 26.8875 26.8926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.3742 ( 387 PWs) bands (ev): -4.9684 -4.9683 1.8242 1.8245 7.8392 7.8397 8.9224 8.9231 21.3470 21.3500 22.3989 22.3997 24.1154 24.1197 26.6802 26.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.4763 ( 390 PWs) bands (ev): -4.8341 -4.8339 2.8011 2.8015 6.7865 6.7874 7.9546 7.9556 20.0479 20.0500 23.7338 23.7349 25.2607 25.2678 26.2652 26.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.5784 ( 393 PWs) bands (ev): -4.5007 -4.5005 3.5853 3.5859 6.0065 6.0080 6.9763 6.9778 18.6106 18.6119 23.1147 23.1177 25.9967 26.0002 27.8562 27.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.6804 ( 392 PWs) bands (ev): -4.0203 -4.0202 3.3216 3.3220 6.1900 6.1954 6.3279 6.3332 17.2033 17.2039 21.7529 21.7545 27.8621 27.8662 28.8529 28.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.4423 ( 391 PWs) bands (ev): -3.5367 -3.5366 2.6937 2.6940 5.9395 5.9396 6.5443 6.5443 16.4492 16.4496 21.2125 21.2137 29.1018 29.1019 29.1773 29.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.3402 ( 384 PWs) bands (ev): -3.2848 -3.2846 2.5473 2.5477 5.9284 5.9291 6.0011 6.0019 16.8827 16.8831 21.5201 21.5216 28.7820 28.7837 29.3852 29.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.2381 ( 390 PWs) bands (ev): -3.3883 -3.3881 2.9330 2.9339 4.9596 4.9603 6.3315 6.3320 18.0335 18.0343 22.7427 22.7454 27.5226 27.5255 28.9307 28.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.1361 ( 391 PWs) bands (ev): -3.7069 -3.7066 2.6266 2.6274 5.1262 5.1270 6.9973 6.9979 19.2689 19.2703 24.4665 24.4710 25.8462 25.8500 27.9508 27.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.0340 ( 387 PWs) bands (ev): -4.0703 -4.0701 1.6715 1.6720 6.4349 6.4355 7.8679 7.8687 20.4632 20.4655 23.4479 23.4492 25.9185 25.9263 27.0363 27.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.0680 ( 390 PWs) bands (ev): -4.4100 -4.4098 0.9951 0.9954 7.8349 7.8356 8.7053 8.7061 21.4282 21.4314 22.2832 22.2837 24.1764 24.1807 27.1929 27.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 383 PWs) bands (ev): -6.6322 -6.6322 5.2255 5.2257 8.5591 8.5591 8.8596 8.8596 19.5867 19.5879 23.8779 23.8800 24.3293 24.3297 24.3658 24.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1021 ( 383 PWs) bands (ev): -7.0989 -7.0989 5.9099 5.9101 8.3372 8.3376 10.0113 10.0117 20.5527 20.5543 22.7437 22.7458 23.4255 23.4299 24.7238 24.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 385 PWs) bands (ev): -7.2575 -7.2574 6.3193 6.3195 8.0028 8.0029 10.5071 10.5071 21.8418 21.8418 22.0841 22.0856 22.4168 22.4204 24.8437 24.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3062 ( 390 PWs) bands (ev): -5.8898 -5.8897 4.5862 4.5866 7.1626 7.1636 8.4593 8.4604 19.5745 19.5763 23.7662 23.7685 24.3855 24.3899 25.8013 25.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 397 PWs) bands (ev): -4.9524 -4.9522 3.8474 3.8481 5.8598 5.8610 7.7800 7.7812 20.2518 20.2544 23.4196 23.4222 24.7320 24.7380 27.1680 27.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.7144 ( 392 PWs) bands (ev): -4.0266 -4.0263 2.8375 2.8384 5.3193 5.3204 7.1003 7.1014 20.8087 20.8118 23.3585 23.3608 25.6119 25.6197 27.9454 27.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 386 PWs) bands (ev): -3.5867 -3.5864 2.2999 2.3008 5.2401 5.2411 6.8067 6.8078 20.9533 20.9564 23.3659 23.3678 26.5400 26.5524 28.0173 28.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.2381 ( 389 PWs) bands (ev): -5.5517 -5.5516 3.1033 3.1035 8.2016 8.2017 8.3724 8.3724 19.9926 19.9941 23.9877 23.9881 24.4475 24.4475 25.3137 25.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1361 ( 387 PWs) bands (ev): -6.0564 -6.0564 3.6931 3.6933 7.9660 7.9665 9.4284 9.4289 21.0672 21.0696 22.6525 22.6538 23.8857 23.8899 25.6291 25.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0340 ( 391 PWs) bands (ev): -6.2914 -6.2913 4.4387 4.4390 7.2437 7.2438 9.9168 9.9168 22.0127 22.0138 22.6268 22.6269 23.0239 23.0288 25.5959 25.6048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0680 ( 384 PWs) bands (ev): -6.2348 -6.2348 4.9062 4.9066 6.8240 6.8244 9.4979 9.4985 21.2188 21.2220 22.6173 22.6182 24.4422 24.4461 25.1208 25.1294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.1701 ( 390 PWs) bands (ev): -5.8898 -5.8897 4.5862 4.5866 7.1626 7.1636 8.4593 8.4604 19.5745 19.5763 23.7662 23.7685 24.3855 24.3899 25.8013 25.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.2722 ( 390 PWs) bands (ev): -5.2863 -5.2862 4.0430 4.0433 7.0039 7.0040 7.6039 7.6039 18.5199 18.5209 23.3058 23.3090 26.0234 26.0249 26.2248 26.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.8505 ( 393 PWs) bands (ev): -4.5007 -4.5005 3.5853 3.5859 6.0065 6.0080 6.9763 6.9778 18.6106 18.6119 23.1147 23.1177 25.9967 26.0002 27.8562 27.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.7485 ( 395 PWs) bands (ev): -3.7047 -3.7044 3.2445 3.2456 5.2464 5.2490 6.0140 6.0163 19.4994 19.5007 23.6128 23.6162 25.6763 25.6796 28.6895 28.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.6464 ( 390 PWs) bands (ev): -3.2258 -3.2254 3.1659 3.1680 4.3988 4.4008 5.7685 5.7695 20.3844 20.3858 24.5608 24.5640 25.6730 25.6772 27.8133 27.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.5443 ( 391 PWs) bands (ev): -3.3730 -3.3726 3.1592 3.1615 4.2149 4.2169 6.2572 6.2580 20.9429 20.9453 23.9855 23.9885 26.2457 26.2560 27.6736 27.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.4423 ( 392 PWs) bands (ev): -4.0266 -4.0263 2.8375 2.8384 5.3193 5.3204 7.1003 7.1014 20.8087 20.8118 23.3585 23.3608 25.6119 25.6197 27.9454 27.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.3402 ( 390 PWs) bands (ev): -4.8341 -4.8339 2.8011 2.8015 6.7865 6.7874 7.9546 7.9556 20.0479 20.0500 23.7338 23.7349 25.2607 25.2678 26.2652 26.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 385 PWs) bands (ev): -4.5657 -4.5655 1.5199 1.5202 7.6071 7.6071 8.4464 8.4464 20.3474 20.3489 23.9209 23.9212 24.1965 24.1965 26.6345 26.6398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.2381 ( 387 PWs) bands (ev): -4.9684 -4.9683 1.8242 1.8245 7.8392 7.8397 8.9224 8.9231 21.3470 21.3500 22.3989 22.3997 24.1154 24.1197 26.6802 26.6861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 389 PWs) bands (ev): -5.1939 -5.1937 2.4915 2.4918 7.0520 7.0521 9.2865 9.2865 21.4094 21.4108 23.2917 23.2917 23.5009 23.5037 26.6562 26.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.4423 ( 389 PWs) bands (ev): -5.1926 -5.1925 3.3383 3.3388 6.1870 6.1874 8.8204 8.8209 21.4893 21.4939 22.5422 22.5447 25.2228 25.2266 26.1327 26.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 397 PWs) bands (ev): -4.9524 -4.9522 3.8474 3.8481 5.8598 5.8610 7.7800 7.7812 20.2518 20.2544 23.4196 23.4222 24.7320 24.7380 27.1680 27.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.6464 ( 393 PWs) bands (ev): -4.5007 -4.5005 3.5853 3.5859 6.0065 6.0080 6.9763 6.9778 18.6106 18.6119 23.1147 23.1177 25.9967 26.0002 27.8562 27.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 392 PWs) bands (ev): -3.9225 -3.9223 3.1634 3.1640 5.3550 5.3553 6.9867 6.9867 17.6763 17.6772 22.6546 22.6573 27.8300 27.8300 27.9450 27.9464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.3742 ( 390 PWs) bands (ev): -3.3883 -3.3881 2.9330 2.9339 4.9596 4.9603 6.3315 6.3320 18.0335 18.0343 22.7427 22.7454 27.5226 27.5255 28.9307 28.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 388 PWs) bands (ev): -3.1244 -3.1240 3.0914 3.0928 5.0890 5.0911 5.1241 5.1250 19.2253 19.2258 23.5562 23.5593 26.6813 26.6840 28.4074 28.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.1701 ( 390 PWs) bands (ev): -3.2258 -3.2254 3.1659 3.1680 4.3988 4.4008 5.7685 5.7695 20.3844 20.3858 24.5608 24.5640 25.6730 25.6772 27.8133 27.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 386 PWs) bands (ev): -3.5867 -3.5864 2.2999 2.3008 5.2401 5.2411 6.8067 6.8078 20.9533 20.9564 23.3659 23.3678 26.5400 26.5524 28.0173 28.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.0340 ( 387 PWs) bands (ev): -4.0703 -4.0701 1.6715 1.6720 6.4349 6.4355 7.8679 7.8687 20.4632 20.4655 23.4479 23.4492 25.9185 25.9263 27.0363 27.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.1021 ( 393 PWs) bands (ev): -4.3759 -4.3757 1.2450 1.2454 7.1984 7.1984 8.7665 8.7665 20.8049 20.8064 23.7722 23.7734 23.7943 23.7944 27.2564 27.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.2041 ( 390 PWs) bands (ev): -4.4100 -4.4098 0.9951 0.9954 7.8349 7.8356 8.7053 8.7061 21.4282 21.4314 22.2832 22.2837 24.1764 24.1807 27.1929 27.1992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.4082 ( 387 PWs) bands (ev): -4.2562 -4.2560 1.9350 1.9355 6.1643 6.1648 8.2156 8.2162 20.9640 20.9668 23.0381 23.0393 25.7466 25.7526 27.1939 27.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.5103 ( 392 PWs) bands (ev): -4.0266 -4.0263 2.8375 2.8384 5.3193 5.3204 7.1003 7.1014 20.8087 20.8118 23.3585 23.3608 25.6119 25.6197 27.9454 27.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.6124 ( 395 PWs) bands (ev): -3.7047 -3.7044 3.2445 3.2456 5.2464 5.2490 6.0140 6.0163 19.4994 19.5007 23.6128 23.6162 25.6763 25.6796 28.6895 28.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.5103 ( 390 PWs) bands (ev): -3.3883 -3.3881 2.9330 2.9339 4.9596 4.9603 6.3315 6.3320 18.0335 18.0343 22.7427 22.7454 27.5226 27.5255 28.9307 28.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.4082 ( 385 PWs) bands (ev): -3.2487 -3.2485 2.7364 2.7372 4.6935 4.6940 6.7745 6.7745 17.3641 17.3649 22.4478 22.4504 28.5220 28.5220 28.9268 28.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 390 PWs) bands (ev): -4.3008 -4.3006 2.5185 2.5190 6.1556 6.1557 7.6609 7.6609 19.0095 19.0108 24.6313 24.6370 26.0453 26.0453 26.2028 26.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2041 ( 390 PWs) bands (ev): -4.8341 -4.8339 2.8011 2.8015 6.7865 6.7874 7.9546 7.9556 20.0479 20.0500 23.7338 23.7349 25.2607 25.2678 26.2652 26.2695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.3062 ( 389 PWs) bands (ev): -5.1926 -5.1925 3.3383 3.3388 6.1870 6.1874 8.8204 8.8209 21.4893 21.4939 22.5422 22.5447 25.2228 25.2266 26.1327 26.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 399 PWs) bands (ev): -5.3180 -5.3178 3.7089 3.7095 5.7056 5.7058 9.2485 9.2485 21.2205 21.2220 23.7233 23.7233 24.4227 24.4292 26.0894 26.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.4082 ( 391 PWs) bands (ev): -3.7069 -3.7066 2.6266 2.6274 5.1262 5.1270 6.9973 6.9979 19.2689 19.2703 24.4665 24.4710 25.8462 25.8500 27.9508 27.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3062 ( 390 PWs) bands (ev): -3.2258 -3.2254 3.1659 3.1680 4.3988 4.4008 5.7685 5.7695 20.3844 20.3858 24.5608 24.5640 25.6730 25.6772 27.8133 27.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 396 PWs) bands (ev): -3.0384 -3.0379 3.7129 3.7190 4.2938 4.3006 4.7609 4.7621 21.0549 21.0552 24.8995 24.9032 26.0615 26.0615 26.2569 26.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.0680 ( 388 PWs) bands (ev): -3.8338 -3.8335 1.8748 1.8755 5.5081 5.5083 7.9917 7.9917 19.5847 19.5860 25.4230 25.4261 25.5257 25.5259 27.0247 27.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.1701 ( 387 PWs) bands (ev): -4.0703 -4.0701 1.6715 1.6720 6.4349 6.4355 7.8679 7.8687 20.4632 20.4655 23.4479 23.4492 25.9185 25.9263 27.0363 27.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.2722 ( 387 PWs) bands (ev): -4.2562 -4.2560 1.9350 1.9355 6.1643 6.1648 8.2156 8.2162 20.9640 20.9668 23.0381 23.0393 25.7466 25.7526 27.1939 27.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.3742 ( 393 PWs) bands (ev): -4.3310 -4.3307 2.5413 2.5420 5.2384 5.2386 8.5518 8.5518 20.3325 20.3339 24.7473 24.7474 25.2405 25.2430 27.0531 27.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.4763 ( 394 PWs) bands (ev): -4.2535 -4.2533 3.0358 3.0369 4.7872 4.7879 8.0619 8.0624 20.7756 20.7780 23.6856 23.6874 26.1098 26.1178 27.2506 27.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.5784 ( 392 PWs) bands (ev): -4.0266 -4.0263 2.8375 2.8384 5.3193 5.3204 7.1003 7.1014 20.8087 20.8118 23.3585 23.3608 25.6119 25.6197 27.9454 27.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.5443 ( 391 PWs) bands (ev): -3.7069 -3.7066 2.6266 2.6274 5.1262 5.1270 6.9973 6.9979 19.2689 19.2703 24.4665 24.4710 25.8462 25.8500 27.9508 27.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.4423 ( 388 PWs) bands (ev): -3.4009 -3.4005 2.7932 2.7946 4.1900 4.1908 7.2805 7.2805 18.4358 18.4368 24.4446 24.4499 27.2443 27.2443 27.9242 27.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.3402 ( 386 PWs) bands (ev): -3.2230 -3.2226 3.2398 3.2440 3.6919 3.6955 6.7316 6.7319 18.9885 18.9896 24.5123 24.5175 26.7033 26.7061 28.3585 28.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.2381 ( 390 PWs) bands (ev): -3.2258 -3.2254 3.1659 3.1680 4.3988 4.4008 5.7685 5.7695 20.3844 20.3858 24.5608 24.5640 25.6730 25.6772 27.8133 27.8180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.1361 ( 391 PWs) bands (ev): -3.3730 -3.3726 3.1592 3.1615 4.2149 4.2169 6.2572 6.2580 20.9429 20.9453 23.9855 23.9885 26.2457 26.2560 27.6736 27.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.0340 ( 391 PWs) bands (ev): -3.5919 -3.5915 2.5140 2.5151 4.5518 4.5525 7.4024 7.4028 19.9669 19.9686 24.6523 24.6542 26.4856 26.4967 27.8925 27.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 389 PWs) bands (ev): -3.5971 -3.5967 2.8592 2.8611 3.9059 3.9072 7.8303 7.8303 19.3086 19.3098 25.9659 25.9733 26.1745 26.1746 27.6769 27.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1021 ( 391 PWs) bands (ev): -3.5919 -3.5915 2.5140 2.5151 4.5518 4.5525 7.4024 7.4028 19.9669 19.9686 24.6523 24.6542 26.4856 26.4967 27.8925 27.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 386 PWs) bands (ev): -3.5867 -3.5864 2.2999 2.3008 5.2401 5.2411 6.8067 6.8078 20.9533 20.9564 23.3659 23.3678 26.5400 26.5524 28.0173 28.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 15.1010 ev ! total energy = -26.94883197 Ry Harris-Foulkes estimate = -26.94883168 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.82429732 Ry hartree contribution = 3.59557710 Ry xc contribution = -8.91816531 Ry ewald contribution = -26.45054108 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BN.save init_run : 2.89s CPU 14.53s WALL ( 1 calls) electrons : 28.70s CPU 30.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 3.45s WALL ( 1 calls) potinit : 0.20s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 23.89s CPU 24.38s WALL ( 8 calls) sum_band : 4.01s CPU 4.35s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.66s WALL ( 9 calls) v_h : 0.00s CPU 0.02s WALL ( 9 calls) v_xc : 0.06s CPU 0.35s WALL ( 9 calls) newd : 0.05s CPU 0.37s WALL ( 9 calls) mix_rho : 0.39s CPU 1.15s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.12s WALL ( 3213 calls) cegterg : 22.06s CPU 22.62s WALL ( 1512 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.20s WALL ( 1512 calls) addusdens : 0.03s CPU 0.03s WALL ( 8 calls) Called by *egterg: h_psi : 15.60s CPU 17.47s WALL ( 4066 calls) s_psi : 0.43s CPU 0.47s WALL ( 4066 calls) g_psi : 0.02s CPU 0.01s WALL ( 2365 calls) cdiaghg : 2.91s CPU 2.95s WALL ( 3877 calls) cegterg:over : 1.14s CPU 1.17s WALL ( 2365 calls) cegterg:upda : 0.05s CPU 0.05s WALL ( 2365 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 1512 calls) Called by h_psi: h_psi:vloc : 13.99s CPU 15.26s WALL ( 4066 calls) h_psi:vnl : 1.60s CPU 2.19s WALL ( 4066 calls) add_vuspsi : 0.25s CPU 0.29s WALL ( 4066 calls) General routines calbec : 1.70s CPU 2.25s WALL ( 5578 calls) fft : 0.33s CPU 1.21s WALL ( 263 calls) ffts : 0.02s CPU 0.13s WALL ( 68 calls) fftw : 16.52s CPU 17.80s WALL ( 278620 calls) interpolate : 0.09s CPU 0.27s WALL ( 68 calls) Parallel routines fft_scatter : 12.45s CPU 13.72s WALL ( 278951 calls) PWSCF : 0m38.88s CPU 1m13.67s WALL This run was terminated on: 7:55:55 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=