Program PWSCF v.5.1.1 starts on 13Jun2016 at 2:33:38 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 51 27 8 1232 478 85 Max 52 28 9 1234 499 88 Sum 2463 1321 415 59163 23439 4153 bravais-lattice index = 14 lattice parameter (alat) = 9.7842 a.u. unit-cell volume = 592.9767 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 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)= 9.784161 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.586754 celldm(5)= -0.586754 celldm(6)= 0.173508 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.173508 0.984833 0.000000 ) a(3) = ( -0.586754 -0.492416 0.642842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.176180 0.777796 ) b(2) = ( 0.000000 1.015401 0.777796 ) b(3) = ( 0.000000 0.000000 1.555591 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 2 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 inv. 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 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 122 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2222274), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.4444547), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.6666821), wk = 0.0079365 k( 5) = ( 0.0000000 0.1692335 0.1296326), wk = 0.0079365 k( 6) = ( 0.0000000 0.1692335 0.3518600), wk = 0.0079365 k( 7) = ( 0.0000000 0.1692335 0.5740873), wk = 0.0079365 k( 8) = ( 0.0000000 0.1692335 0.7963147), wk = 0.0079365 k( 9) = ( 0.0000000 0.1692335 -0.5370494), wk = 0.0079365 k( 10) = ( 0.0000000 0.1692335 -0.3148221), wk = 0.0079365 k( 11) = ( 0.0000000 0.1692335 -0.0925947), wk = 0.0079365 k( 12) = ( 0.0000000 0.3384670 0.2592652), wk = 0.0079365 k( 13) = ( 0.0000000 0.3384670 0.4814926), wk = 0.0079365 k( 14) = ( 0.0000000 0.3384670 0.7037200), wk = 0.0079365 k( 15) = ( 0.0000000 0.3384670 0.9259473), wk = 0.0079365 k( 16) = ( 0.0000000 0.3384670 -0.4074168), wk = 0.0079365 k( 17) = ( 0.0000000 0.3384670 -0.1851895), wk = 0.0079365 k( 18) = ( 0.0000000 0.3384670 0.0370379), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5077005 -0.3888979), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5077005 -0.1666705), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5077005 0.0555568), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5077005 0.2777842), wk = 0.0079365 k( 23) = ( 0.1666667 -0.0293633 0.1296326), wk = 0.0079365 k( 24) = ( 0.1666667 -0.0293633 0.3518600), wk = 0.0079365 k( 25) = ( 0.1666667 -0.0293633 0.5740873), wk = 0.0079365 k( 26) = ( 0.1666667 -0.0293633 0.7963147), wk = 0.0079365 k( 27) = ( 0.1666667 -0.0293633 -0.5370494), wk = 0.0079365 k( 28) = ( 0.1666667 -0.0293633 -0.3148221), wk = 0.0079365 k( 29) = ( 0.1666667 -0.0293633 -0.0925947), wk = 0.0079365 k( 30) = ( 0.1666667 0.1398702 0.2592652), wk = 0.0079365 k( 31) = ( 0.1666667 0.1398702 0.4814926), wk = 0.0079365 k( 32) = ( 0.1666667 0.1398702 0.7037200), wk = 0.0079365 k( 33) = ( 0.1666667 0.1398702 0.9259473), wk = 0.0079365 k( 34) = ( 0.1666667 0.1398702 -0.4074168), wk = 0.0079365 k( 35) = ( 0.1666667 0.1398702 -0.1851895), wk = 0.0079365 k( 36) = ( 0.1666667 0.1398702 0.0370379), wk = 0.0079365 k( 37) = ( 0.1666667 0.3091037 0.3888979), wk = 0.0079365 k( 38) = ( 0.1666667 0.3091037 0.6111252), wk = 0.0079365 k( 39) = ( 0.1666667 0.3091037 0.8333526), wk = 0.0079365 k( 40) = ( 0.1666667 0.3091037 1.0555799), wk = 0.0079365 k( 41) = ( 0.1666667 0.3091037 -0.2777842), wk = 0.0079365 k( 42) = ( 0.1666667 0.3091037 -0.0555568), wk = 0.0079365 k( 43) = ( 0.1666667 0.3091037 0.1666705), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5370638 -0.2592652), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5370638 -0.0370379), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5370638 0.1851895), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5370638 0.4074168), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5370638 -0.9259473), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5370638 -0.7037200), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5370638 -0.4814926), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3678303 -0.1296326), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3678303 0.0925947), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3678303 0.3148221), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3678303 0.5370494), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3678303 -0.7963147), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3678303 -0.5740873), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3678303 -0.3518600), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1985968 0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1985968 0.2222274), wk = 0.0158730 k( 60) = ( 0.1666667 -0.1985968 0.4444547), wk = 0.0158730 k( 61) = ( 0.1666667 -0.1985968 0.6666821), wk = 0.0158730 k( 62) = ( 0.3333333 -0.0587266 0.2592652), wk = 0.0079365 k( 63) = ( 0.3333333 -0.0587266 0.4814926), wk = 0.0079365 k( 64) = ( 0.3333333 -0.0587266 0.7037200), wk = 0.0079365 k( 65) = ( 0.3333333 -0.0587266 0.9259473), wk = 0.0079365 k( 66) = ( 0.3333333 -0.0587266 -0.4074168), wk = 0.0079365 k( 67) = ( 0.3333333 -0.0587266 -0.1851895), wk = 0.0079365 k( 68) = ( 0.3333333 -0.0587266 0.0370379), wk = 0.0079365 k( 69) = ( 0.3333333 0.1105069 0.3888979), wk = 0.0079365 k( 70) = ( 0.3333333 0.1105069 0.6111252), wk = 0.0079365 k( 71) = ( 0.3333333 0.1105069 0.8333526), wk = 0.0079365 k( 72) = ( 0.3333333 0.1105069 1.0555799), wk = 0.0079365 k( 73) = ( 0.3333333 0.1105069 -0.2777842), wk = 0.0079365 k( 74) = ( 0.3333333 0.1105069 -0.0555568), wk = 0.0079365 k( 75) = ( 0.3333333 0.1105069 0.1666705), wk = 0.0079365 k( 76) = ( 0.3333333 0.2797404 0.5185305), wk = 0.0079365 k( 77) = ( 0.3333333 0.2797404 0.7407579), wk = 0.0079365 k( 78) = ( 0.3333333 0.2797404 0.9629852), wk = 0.0079365 k( 79) = ( 0.3333333 0.2797404 1.1852126), wk = 0.0079365 k( 80) = ( 0.3333333 0.2797404 -0.1481516), wk = 0.0079365 k( 81) = ( 0.3333333 0.2797404 0.0740758), wk = 0.0079365 k( 82) = ( 0.3333333 0.2797404 0.2963031), wk = 0.0079365 k( 83) = ( 0.3333333 -0.5664271 -0.1296326), wk = 0.0079365 k( 84) = ( 0.3333333 -0.5664271 0.0925947), wk = 0.0079365 k( 85) = ( 0.3333333 -0.5664271 0.3148221), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5664271 0.5370494), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5664271 -0.7963147), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5664271 -0.5740873), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5664271 -0.3518600), wk = 0.0079365 k( 90) = ( 0.3333333 -0.3971936 -0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3971936 0.2222274), wk = 0.0158730 k( 92) = ( 0.3333333 -0.3971936 0.4444547), wk = 0.0158730 k( 93) = ( 0.3333333 -0.3971936 0.6666821), wk = 0.0158730 k( 94) = ( 0.3333333 -0.2279601 0.1296326), wk = 0.0079365 k( 95) = ( 0.3333333 -0.2279601 0.3518600), wk = 0.0079365 k( 96) = ( 0.3333333 -0.2279601 0.5740873), wk = 0.0079365 k( 97) = ( 0.3333333 -0.2279601 0.7963147), wk = 0.0079365 k( 98) = ( 0.3333333 -0.2279601 -0.5370494), wk = 0.0079365 k( 99) = ( 0.3333333 -0.2279601 -0.3148221), wk = 0.0079365 k( 100) = ( 0.3333333 -0.2279601 -0.0925947), wk = 0.0079365 k( 101) = ( -0.5000000 0.0880899 -0.3888979), wk = 0.0039683 k( 102) = ( -0.5000000 0.0880899 -0.1666705), wk = 0.0079365 k( 103) = ( -0.5000000 0.0880899 0.0555568), wk = 0.0079365 k( 104) = ( -0.5000000 0.0880899 0.2777842), wk = 0.0079365 k( 105) = ( -0.5000000 0.2573234 -0.2592652), wk = 0.0079365 k( 106) = ( -0.5000000 0.2573234 -0.0370379), wk = 0.0079365 k( 107) = ( -0.5000000 0.2573234 0.1851895), wk = 0.0079365 k( 108) = ( -0.5000000 0.2573234 0.4074168), wk = 0.0079365 k( 109) = ( -0.5000000 0.2573234 -0.9259473), wk = 0.0079365 k( 110) = ( -0.5000000 0.2573234 -0.7037200), wk = 0.0079365 k( 111) = ( -0.5000000 0.2573234 -0.4814926), wk = 0.0079365 k( 112) = ( -0.5000000 0.4265569 -0.1296326), wk = 0.0079365 k( 113) = ( -0.5000000 0.4265569 0.0925947), wk = 0.0079365 k( 114) = ( -0.5000000 0.4265569 0.3148221), wk = 0.0079365 k( 115) = ( -0.5000000 0.4265569 0.5370494), wk = 0.0079365 k( 116) = ( -0.5000000 0.4265569 -0.7963147), wk = 0.0079365 k( 117) = ( -0.5000000 0.4265569 -0.5740873), wk = 0.0079365 k( 118) = ( -0.5000000 0.4265569 -0.3518600), wk = 0.0079365 k( 119) = ( -0.5000000 -0.4196106 -0.7777957), wk = 0.0039683 k( 120) = ( -0.5000000 -0.4196106 -0.5555684), wk = 0.0079365 k( 121) = ( -0.5000000 -0.4196106 -0.3333410), wk = 0.0079365 k( 122) = ( -0.5000000 -0.4196106 -0.1111137), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0079365 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0079365 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0079365 k( 9) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0079365 k( 10) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0079365 k( 11) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0079365 k( 12) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0079365 k( 13) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0079365 k( 14) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0079365 k( 15) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0079365 k( 16) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0079365 k( 17) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0079365 k( 18) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 23) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0079365 k( 24) = ( 0.1666667 0.0000000 0.1428571), wk = 0.0079365 k( 25) = ( 0.1666667 0.0000000 0.2857143), wk = 0.0079365 k( 26) = ( 0.1666667 0.0000000 0.4285714), wk = 0.0079365 k( 27) = ( 0.1666667 0.0000000 -0.4285714), wk = 0.0079365 k( 28) = ( 0.1666667 0.0000000 -0.2857143), wk = 0.0079365 k( 29) = ( 0.1666667 0.0000000 -0.1428571), wk = 0.0079365 k( 30) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0079365 k( 31) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0079365 k( 32) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0079365 k( 33) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0079365 k( 34) = ( 0.1666667 0.1666667 -0.4285714), wk = 0.0079365 k( 35) = ( 0.1666667 0.1666667 -0.2857143), wk = 0.0079365 k( 36) = ( 0.1666667 0.1666667 -0.1428571), wk = 0.0079365 k( 37) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0079365 k( 39) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0079365 k( 40) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0079365 k( 41) = ( 0.1666667 0.3333333 -0.4285714), wk = 0.0079365 k( 42) = ( 0.1666667 0.3333333 -0.2857143), wk = 0.0079365 k( 43) = ( 0.1666667 0.3333333 -0.1428571), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5000000 -0.4285714), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5000000 -0.2857143), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5000000 -0.1428571), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3333333 -0.4285714), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3333333 -0.2857143), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3333333 -0.1428571), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0158730 k( 60) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0158730 k( 61) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0158730 k( 62) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0079365 k( 63) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0079365 k( 64) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0079365 k( 65) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0079365 k( 66) = ( 0.3333333 0.0000000 -0.4285714), wk = 0.0079365 k( 67) = ( 0.3333333 0.0000000 -0.2857143), wk = 0.0079365 k( 68) = ( 0.3333333 0.0000000 -0.1428571), wk = 0.0079365 k( 69) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0079365 k( 70) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0079365 k( 71) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0079365 k( 72) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0079365 k( 73) = ( 0.3333333 0.1666667 -0.4285714), wk = 0.0079365 k( 74) = ( 0.3333333 0.1666667 -0.2857143), wk = 0.0079365 k( 75) = ( 0.3333333 0.1666667 -0.1428571), wk = 0.0079365 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 77) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0079365 k( 78) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0079365 k( 79) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0079365 k( 80) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0079365 k( 81) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0079365 k( 82) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0079365 k( 83) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0079365 k( 84) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0079365 k( 85) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5000000 -0.4285714), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5000000 -0.2857143), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5000000 -0.1428571), wk = 0.0079365 k( 90) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0158730 k( 92) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0158730 k( 93) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0158730 k( 94) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0079365 k( 95) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0079365 k( 96) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0079365 k( 97) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0079365 k( 98) = ( 0.3333333 -0.1666667 -0.4285714), wk = 0.0079365 k( 99) = ( 0.3333333 -0.1666667 -0.2857143), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1666667 -0.1428571), wk = 0.0079365 k( 101) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0039683 k( 102) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0079365 k( 103) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0079365 k( 104) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0079365 k( 105) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0079365 k( 106) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0079365 k( 107) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0079365 k( 108) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0079365 k( 109) = ( -0.5000000 0.1666667 -0.4285714), wk = 0.0079365 k( 110) = ( -0.5000000 0.1666667 -0.2857143), wk = 0.0079365 k( 111) = ( -0.5000000 0.1666667 -0.1428571), wk = 0.0079365 k( 112) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0079365 k( 113) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0079365 k( 114) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0079365 k( 115) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0079365 k( 116) = ( -0.5000000 0.3333333 -0.4285714), wk = 0.0079365 k( 117) = ( -0.5000000 0.3333333 -0.2857143), wk = 0.0079365 k( 118) = ( -0.5000000 0.3333333 -0.1428571), wk = 0.0079365 k( 119) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 120) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 121) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 122) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 59163 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23439 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 132, 26) NL pseudopotentials 0.08 Mb ( 66, 83) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1234) G-vector shells 0.00 Mb ( 590) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 132, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.07 Mb ( 83, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 17.98237, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 41.5 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 61.0 secs total energy = -86.28396955 Ry Harris-Foulkes estimate = -86.71291132 Ry estimated scf accuracy < 1.00310356 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 71.1 secs total energy = -86.48338559 Ry Harris-Foulkes estimate = -86.54678481 Ry estimated scf accuracy < 0.21635641 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.2 total cpu time spent up to now is 80.8 secs total energy = -86.50665863 Ry Harris-Foulkes estimate = -86.51226030 Ry estimated scf accuracy < 0.02097360 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 5.4 total cpu time spent up to now is 95.4 secs total energy = -86.50929374 Ry Harris-Foulkes estimate = -86.50962896 Ry estimated scf accuracy < 0.00284793 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 3.2 total cpu time spent up to now is 105.9 secs total energy = -86.50956306 Ry Harris-Foulkes estimate = -86.50949245 Ry estimated scf accuracy < 0.00061716 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.43E-06, avg # of iterations = 3.9 total cpu time spent up to now is 117.7 secs total energy = -86.50961895 Ry Harris-Foulkes estimate = -86.50961999 Ry estimated scf accuracy < 0.00003843 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.1 total cpu time spent up to now is 128.1 secs total energy = -86.50962987 Ry Harris-Foulkes estimate = -86.50962895 Ry estimated scf accuracy < 0.00001578 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 138.0 secs total energy = -86.50963226 Ry Harris-Foulkes estimate = -86.50963231 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 150.2 secs total energy = -86.50963252 Ry Harris-Foulkes estimate = -86.50963250 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 160.9 secs total energy = -86.50963256 Ry Harris-Foulkes estimate = -86.50963256 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 171.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2951 PWs) bands (ev): -22.1654 -22.1654 -8.7613 -8.7613 -6.7466 -6.7466 -6.7043 -6.7043 -5.2131 -5.2131 1.2743 1.2743 3.1960 3.1960 4.3963 4.3963 4.4438 4.4438 6.3430 6.3430 6.3748 6.3748 7.2560 7.2560 8.0150 8.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2222 ( 2931 PWs) bands (ev): -22.1614 -22.1614 -8.7926 -8.7876 -6.8542 -6.8422 -6.7361 -6.7276 -5.0532 -5.0311 1.2345 1.2515 3.1637 3.1663 3.9172 3.9239 4.3025 4.3028 5.9476 5.9544 6.7188 6.7372 7.9595 7.9730 8.4853 8.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4445 ( 2935 PWs) bands (ev): -22.1526 -22.1526 -8.8433 -8.8369 -6.9681 -6.9523 -6.7870 -6.7767 -4.9305 -4.8989 1.2109 1.2507 2.9526 2.9715 3.8912 3.9016 4.1787 4.1791 5.3516 5.3559 7.8139 7.8504 8.9507 8.9573 9.4422 9.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6667 ( 2916 PWs) bands (ev): -22.1457 -22.1457 -8.8673 -8.8644 -6.9670 -6.9618 -6.8220 -6.8139 -5.0413 -5.0247 1.1982 1.2178 3.3410 3.3526 4.0558 4.0658 4.1624 4.1625 5.0002 5.0019 8.1893 8.2007 9.1442 9.1635 10.2568 10.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1692 0.1296 ( 2939 PWs) bands (ev): -22.1622 -22.1622 -8.7890 -8.7851 -6.8521 -6.8402 -6.7235 -6.7209 -5.0562 -5.0413 1.0511 1.0576 3.4620 3.4621 4.0930 4.1073 4.1486 4.1523 6.3383 6.3385 6.6003 6.6088 7.6508 7.6668 8.6628 8.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1692 0.3519 ( 2927 PWs) bands (ev): -22.1556 -22.1556 -8.8340 -8.8283 -6.9818 -6.9632 -6.7540 -6.7469 -4.8722 -4.8451 1.0243 1.0498 3.0844 3.0914 3.9045 3.9144 4.0302 4.0455 5.9233 5.9278 7.3862 7.4116 8.7783 8.8102 9.2202 9.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1692 0.5741 ( 2913 PWs) bands (ev): -22.1482 -22.1482 -8.8646 -8.8604 -7.0015 -6.9886 -6.8095 -6.8017 -4.9187 -4.8915 1.0273 1.0587 3.1777 3.1900 3.8819 3.8902 4.2208 4.2324 5.5080 5.5116 7.9951 8.0123 9.3251 9.3644 9.9042 9.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1692 0.7963 ( 2915 PWs) bands (ev): -22.1454 -22.1454 -8.8694 -8.8687 -6.9670 -6.9659 -6.8421 -6.8337 -5.0024 -4.9851 1.0327 1.0509 3.5005 3.5025 3.8587 3.8608 4.3010 4.3099 5.3779 5.3814 7.8778 7.8821 9.2552 9.2782 10.3290 10.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1692-0.5370 ( 2920 PWs) bands (ev): -22.1493 -22.1492 -8.8617 -8.8569 -7.0067 -6.9917 -6.8004 -6.7922 -4.8965 -4.8679 1.0264 1.0596 3.1093 3.1223 3.8860 3.8937 4.1873 4.1991 5.5597 5.5633 7.9958 8.0179 9.3028 9.3389 9.7942 9.8098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1692-0.3148 ( 2926 PWs) bands (ev): -22.1569 -22.1569 -8.8263 -8.8207 -6.9656 -6.9473 -6.7459 -6.7395 -4.8918 -4.8664 1.0258 1.0474 3.1492 3.1542 3.9044 3.9153 4.0266 4.0416 6.0090 6.0137 7.2035 7.2258 8.5577 8.5843 9.1381 9.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1692-0.0926 ( 2941 PWs) bands (ev): -22.1628 -22.1628 -8.7841 -8.7806 -6.8308 -6.8208 -6.7245 -6.7212 -5.0843 -5.0712 1.0567 1.0619 3.4792 3.4796 4.1277 4.1396 4.2159 4.2208 6.3449 6.3482 6.5869 6.5963 7.5514 7.5658 8.5125 8.5277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.2593 ( 2916 PWs) bands (ev): -22.1556 -22.1556 -8.8420 -8.8382 -7.0229 -7.0114 -6.7342 -6.7341 -4.7741 -4.7620 0.7325 0.7371 3.2027 3.2039 3.7021 3.7022 4.3204 4.3364 6.7631 6.7681 7.2868 7.2967 8.6214 8.6530 9.3938 9.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.4815 ( 2920 PWs) bands (ev): -22.1511 -22.1511 -8.8661 -8.8631 -7.0643 -7.0520 -6.7661 -6.7607 -4.7347 -4.7136 0.7306 0.7542 3.0457 3.0530 3.5835 3.5875 4.4735 4.4824 6.5863 6.5929 7.7092 7.7199 9.4601 9.5175 9.5608 9.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.7037 ( 2917 PWs) bands (ev): -22.1482 -22.1482 -8.8672 -8.8652 -7.0053 -7.0007 -6.8267 -6.8228 -4.8580 -4.8375 0.7533 0.7778 3.3956 3.3990 3.6048 3.6120 4.6390 4.6458 6.4097 6.4162 7.3506 7.3570 9.1214 9.1453 9.6615 9.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.9259 ( 2919 PWs) bands (ev): -22.1488 -22.1488 -8.8681 -8.8658 -7.0285 -7.0204 -6.8074 -6.8028 -4.8211 -4.7995 0.7463 0.7722 3.2829 3.2871 3.5930 3.6009 4.5998 4.6066 6.4466 6.4529 7.4410 7.4479 9.2912 9.3323 9.7304 9.7708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-0.4074 ( 2918 PWs) bands (ev): -22.1526 -22.1526 -8.8610 -8.8576 -7.0645 -7.0518 -6.7500 -6.7458 -4.7180 -4.6991 0.7266 0.7447 3.0179 3.0235 3.5976 3.5999 4.4091 4.4199 6.6774 6.6844 7.6775 7.6913 9.3653 9.3939 9.4277 9.4553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385-0.1852 ( 2926 PWs) bands (ev): -22.1569 -22.1569 -8.8309 -8.8269 -6.9867 -6.9763 -6.7384 -6.7364 -4.8315 -4.8223 0.7416 0.7427 3.3408 3.3420 3.8112 3.8127 4.3025 4.3217 6.6466 6.6520 7.2436 7.2572 8.2882 8.3142 9.2298 9.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3385 0.0370 ( 2931 PWs) bands (ev): -22.1583 -22.1583 -8.8165 -8.8124 -6.9229 -6.9154 -6.7574 -6.7543 -4.9182 -4.9121 0.7558 0.7589 3.4855 3.4883 4.0439 4.0487 4.3004 4.3164 6.4698 6.4782 7.2778 7.2994 7.9892 8.0064 8.6324 8.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5077-0.3889 ( 2922 PWs) bands (ev): -22.1523 -22.1523 -8.8672 -8.8672 -7.0871 -7.0871 -6.7392 -6.7392 -4.6422 -4.6422 0.6072 0.6072 2.9494 2.9494 3.5176 3.5176 4.5990 4.5990 7.2369 7.2369 7.9105 7.9105 9.1898 9.1898 9.4777 9.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5077-0.1667 ( 2924 PWs) bands (ev): -22.1524 -22.1524 -8.8570 -8.8544 -7.0353 -7.0332 -6.7704 -6.7666 -4.7511 -4.7434 0.6194 0.6346 3.1758 3.1792 3.6581 3.6615 4.6623 4.6728 6.9499 6.9555 7.5817 7.5877 8.8783 8.9012 9.2553 9.2874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5077 0.0556 ( 2931 PWs) bands (ev): -22.1525 -22.1525 -8.8510 -8.8477 -6.9971 -6.9953 -6.7937 -6.7917 -4.8094 -4.8008 0.6311 0.6474 3.2743 3.2754 3.7753 3.7775 4.7080 4.7157 6.8201 6.8275 7.5324 7.5354 8.6763 8.7019 8.8504 8.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5077 0.2778 ( 2919 PWs) bands (ev): -22.1524 -22.1524 -8.8644 -8.8630 -7.0729 -7.0715 -6.7484 -6.7456 -4.6771 -4.6723 0.6080 0.6180 3.0234 3.0273 3.5529 3.5545 4.6153 4.6216 7.1545 7.1569 7.7378 7.7453 9.2359 9.2692 9.3586 9.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294 0.1296 ( 2939 PWs) bands (ev): -22.1622 -22.1622 -8.7890 -8.7851 -6.8521 -6.8402 -6.7235 -6.7209 -5.0562 -5.0413 1.0511 1.0576 3.4620 3.4621 4.0930 4.1073 4.1486 4.1523 6.3383 6.3385 6.6003 6.6088 7.6508 7.6668 8.6627 8.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294 0.3519 ( 2927 PWs) bands (ev): -22.1556 -22.1556 -8.8340 -8.8283 -6.9818 -6.9632 -6.7540 -6.7469 -4.8722 -4.8451 1.0243 1.0498 3.0844 3.0914 3.9045 3.9144 4.0302 4.0455 5.9233 5.9278 7.3862 7.4116 8.7783 8.8102 9.2202 9.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294 0.5741 ( 2913 PWs) bands (ev): -22.1482 -22.1482 -8.8646 -8.8604 -7.0015 -6.9886 -6.8095 -6.8017 -4.9187 -4.8915 1.0273 1.0587 3.1777 3.1900 3.8819 3.8902 4.2208 4.2324 5.5080 5.5116 7.9951 8.0123 9.3251 9.3644 9.9042 9.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294 0.7963 ( 2915 PWs) bands (ev): -22.1454 -22.1454 -8.8694 -8.8687 -6.9670 -6.9659 -6.8421 -6.8337 -5.0024 -4.9851 1.0327 1.0509 3.5005 3.5025 3.8587 3.8608 4.3010 4.3099 5.3779 5.3814 7.8778 7.8821 9.2553 9.2782 10.3330 10.4195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294-0.5370 ( 2920 PWs) bands (ev): -22.1493 -22.1492 -8.8617 -8.8569 -7.0067 -6.9917 -6.8004 -6.7922 -4.8965 -4.8679 1.0264 1.0596 3.1093 3.1223 3.8860 3.8937 4.1873 4.1991 5.5597 5.5633 7.9958 8.0179 9.3028 9.3389 9.7942 9.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294-0.3148 ( 2926 PWs) bands (ev): -22.1569 -22.1569 -8.8263 -8.8207 -6.9656 -6.9473 -6.7459 -6.7395 -4.8918 -4.8664 1.0258 1.0474 3.1492 3.1542 3.9044 3.9153 4.0266 4.0416 6.0090 6.0137 7.2035 7.2258 8.5577 8.5843 9.1381 9.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0294-0.0926 ( 2941 PWs) bands (ev): -22.1628 -22.1628 -8.7841 -8.7806 -6.8308 -6.8208 -6.7245 -6.7212 -5.0843 -5.0712 1.0567 1.0619 3.4792 3.4796 4.1277 4.1396 4.2159 4.2208 6.3449 6.3482 6.5869 6.5963 7.5514 7.5658 8.5125 8.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399 0.2593 ( 2934 PWs) bands (ev): -22.1583 -22.1583 -8.8158 -8.8117 -6.9190 -6.9118 -6.7590 -6.7560 -4.9226 -4.9166 0.7566 0.7598 3.4914 3.4942 4.0588 4.0615 4.3016 4.3150 6.4641 6.4727 7.2782 7.3000 7.9836 8.0001 8.5898 8.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399 0.4815 ( 2916 PWs) bands (ev): -22.1504 -22.1504 -8.8561 -8.8514 -6.9941 -6.9861 -6.8013 -6.7953 -4.8668 -4.8538 0.8177 0.8283 3.1970 3.2018 3.8775 3.8778 4.4752 4.4824 6.0026 6.0065 7.6348 7.6451 8.8593 8.8765 9.5588 9.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399 0.7037 ( 2924 PWs) bands (ev): -22.1451 -22.1451 -8.8699 -8.8683 -6.9635 -6.9621 -6.8423 -6.8383 -4.9942 -4.9884 0.8829 0.8889 3.4965 3.4986 3.8218 3.8220 4.6396 4.6411 5.7707 5.7717 7.2118 7.2118 8.9943 9.0082 10.2595 10.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399 0.9259 ( 2917 PWs) bands (ev): -22.1462 -22.1462 -8.8680 -8.8651 -6.9779 -6.9741 -6.8317 -6.8255 -4.9562 -4.9458 0.8656 0.8761 3.3950 3.3992 3.8288 3.8289 4.6019 4.6052 5.8166 5.8185 7.3098 7.3109 9.0042 9.0259 10.2003 10.2623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399-0.4074 ( 2920 PWs) bands (ev): -22.1530 -22.1530 -8.8452 -8.8402 -6.9837 -6.9750 -6.7856 -6.7804 -4.8517 -4.8402 0.7937 0.8000 3.1977 3.2007 3.9232 3.9240 4.4068 4.4158 6.1390 6.1441 7.6709 7.6910 8.7860 8.7889 9.0168 9.0261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399-0.1852 ( 2929 PWs) bands (ev): -22.1605 -22.1605 -8.8010 -8.7977 -6.8718 -6.8664 -6.7512 -6.7491 -4.9923 -4.9887 0.7475 0.7523 3.7373 3.7462 4.1368 4.1435 4.2744 4.2900 6.6265 6.6378 7.0704 7.0884 7.5694 7.5864 8.4462 8.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1399 0.0370 ( 2934 PWs) bands (ev): -22.1629 -22.1629 -8.7821 -8.7814 -6.7890 -6.7876 -6.7565 -6.7563 -5.0992 -5.0987 0.7467 0.7482 4.1074 4.1265 4.2331 4.2553 4.2940 4.2947 6.8897 6.9015 6.9397 6.9530 7.0388 7.0602 8.0994 8.1017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.3889 ( 2928 PWs) bands (ev): -22.1525 -22.1525 -8.8546 -8.8516 -7.0208 -7.0187 -6.7791 -6.7756 -4.7751 -4.7668 0.6240 0.6398 3.2191 3.2216 3.7020 3.7054 4.6799 4.6905 6.8903 6.8968 7.5578 7.5631 8.7798 8.8035 9.1147 9.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.6111 ( 2916 PWs) bands (ev): -22.1471 -22.1471 -8.8692 -8.8667 -7.0063 -7.0032 -6.8199 -6.8141 -4.8731 -4.8722 0.7336 0.7376 3.4179 3.4249 3.6178 3.6328 4.7635 4.7709 6.6149 6.6185 6.7031 6.7101 9.1044 9.1146 10.0881 10.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.8334 ( 2921 PWs) bands (ev): -22.1459 -22.1459 -8.8699 -8.8679 -6.9801 -6.9784 -6.8380 -6.8345 -4.9328 -4.9323 0.7688 0.7705 3.5117 3.5182 3.6646 3.6744 4.8084 4.8149 6.4994 6.5024 6.5685 6.5733 8.9758 8.9826 10.2471 10.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3091 1.0556 ( 2924 PWs) bands (ev): -22.1495 -22.1495 -8.8650 -8.8621 -7.0265 -7.0234 -6.7979 -6.7924 -4.8012 -4.7975 0.6797 0.6877 3.2605 3.2629 3.6375 3.6448 4.7115 4.7185 6.7346 6.7391 7.1028 7.1091 9.0947 9.1081 9.6467 9.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091-0.2778 ( 2933 PWs) bands (ev): -22.1555 -22.1555 -8.8383 -8.8357 -6.9850 -6.9838 -6.7668 -6.7653 -4.8207 -4.8092 0.5820 0.6028 3.3812 3.3841 3.8073 3.8093 4.6745 4.6903 7.0427 7.0521 7.6842 7.6962 8.1113 8.1346 8.9663 8.9862 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 = 0.1667 0.3091-0.0556 ( 2922 PWs) bands (ev): -22.1594 -22.1593 -8.8098 -8.8082 -6.8814 -6.8800 -6.7708 -6.7706 -4.9813 -4.9724 0.5556 0.5700 3.8976 3.9094 4.0731 4.0760 4.7002 4.7189 6.9635 6.9760 7.4818 7.5022 7.5392 7.5497 8.4087 8.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.1667 ( 2921 PWs) bands (ev): -22.1580 -22.1580 -8.8210 -8.8190 -6.9299 -6.9282 -6.7640 -6.7638 -4.9104 -4.8990 0.5610 0.5801 3.6761 3.6851 3.9421 3.9436 4.6868 4.7072 7.0826 7.0959 7.5633 7.5758 7.6134 7.6417 8.7621 8.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371-0.2593 ( 2922 PWs) bands (ev): -22.1504 -22.1504 -8.8675 -8.8646 -7.0591 -7.0474 -6.7756 -6.7700 -4.7525 -4.7307 0.7339 0.7592 3.0893 3.0966 3.5825 3.5875 4.5075 4.5155 6.5443 6.5508 7.6579 7.6670 9.4669 9.5357 9.6377 9.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371-0.0370 ( 2920 PWs) bands (ev): -22.1492 -22.1492 -8.8606 -8.8562 -6.9964 -6.9889 -6.8080 -6.8014 -4.8810 -4.8676 0.8276 0.8398 3.2265 3.2318 3.8496 3.8523 4.5080 4.5160 5.9546 5.9583 7.5615 7.5681 8.9329 8.9557 9.7765 9.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371 0.1852 ( 2920 PWs) bands (ev): -22.1498 -22.1498 -8.8652 -8.8616 -7.0377 -7.0271 -6.7868 -6.7798 -4.8034 -4.7855 0.7744 0.7934 3.1607 3.1672 3.6684 3.6757 4.4944 4.5063 6.2417 6.2474 7.6095 7.6180 9.3419 9.3882 9.6864 9.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371 0.4074 ( 2931 PWs) bands (ev): -22.1520 -22.1520 -8.8653 -8.8640 -7.0708 -7.0572 -6.7653 -6.7635 -4.7081 -4.6787 0.6565 0.6952 3.0126 3.0161 3.5623 3.5635 4.5879 4.5887 7.2169 7.2285 7.8729 7.8829 9.0863 9.1054 9.4838 9.5012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371-0.9259 ( 2930 PWs) bands (ev): -22.1542 -22.1542 -8.8466 -8.8457 -6.9981 -6.9853 -6.7906 -6.7892 -4.8257 -4.7953 0.5922 0.6322 3.3539 3.3578 3.7569 3.7581 4.7590 4.7649 7.3834 7.4001 7.9851 7.9941 8.1601 8.1848 9.0909 9.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371-0.7037 ( 2929 PWs) bands (ev): -22.1546 -22.1546 -8.8417 -8.8404 -6.9667 -6.9564 -6.8062 -6.8045 -4.8659 -4.8372 0.5857 0.6232 3.4703 3.4739 3.8250 3.8265 4.7983 4.8037 7.3305 7.3450 7.9010 7.9046 8.1165 8.1405 8.7499 8.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5371-0.4815 ( 2925 PWs) bands (ev): -22.1528 -22.1528 -8.8599 -8.8595 -7.0568 -7.0427 -6.7682 -6.7671 -4.7299 -4.6985 0.6266 0.6688 3.0781 3.0793 3.6089 3.6094 4.6444 4.6470 7.3807 7.3953 8.0567 8.0619 8.6831 8.6918 9.3771 9.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678-0.1296 ( 2929 PWs) bands (ev): -22.1543 -22.1543 -8.8412 -8.8354 -6.9945 -6.9758 -6.7628 -6.7550 -4.8610 -4.8326 1.0238 1.0529 3.0399 3.0490 3.9035 3.9116 4.0484 4.0628 5.8400 5.8442 7.5668 7.5951 8.9823 9.0211 9.3212 9.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678 0.0926 ( 2932 PWs) bands (ev): -22.1544 -22.1544 -8.8383 -8.8323 -6.9795 -6.9624 -6.7679 -6.7597 -4.8830 -4.8560 1.0381 1.0652 3.0591 3.0682 3.9567 3.9700 4.0558 4.0732 5.7626 5.7669 7.5768 7.6068 8.9009 8.9341 9.1786 9.2032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678 0.3148 ( 2917 PWs) bands (ev): -22.1530 -22.1530 -8.8604 -8.8560 -7.0680 -7.0440 -6.7499 -6.7476 -4.7312 -4.6926 0.9281 0.9754 2.8588 2.8635 3.5809 3.5820 4.1508 4.1560 6.5901 6.6016 7.4630 7.4780 9.5161 9.5440 9.7190 9.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678 0.5370 ( 2917 PWs) bands (ev): -22.1512 -22.1512 -8.8672 -8.8647 -7.0619 -7.0379 -6.7891 -6.7867 -4.7507 -4.7058 0.8309 0.8912 2.9530 2.9584 3.5717 3.5736 4.3965 4.3995 6.9054 6.9191 8.0044 8.0241 9.1136 9.1344 9.6726 9.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678-0.7963 ( 2914 PWs) bands (ev): -22.1504 -22.1504 -8.8605 -8.8596 -6.9776 -6.9662 -6.8592 -6.8533 -4.8560 -4.8149 0.7922 0.8456 3.3322 3.3333 3.6528 3.6544 4.5391 4.5406 6.8336 6.8438 7.8552 7.8701 8.8665 8.9015 9.0718 9.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678-0.5741 ( 2919 PWs) bands (ev): -22.1510 -22.1510 -8.8660 -8.8639 -7.0491 -7.0262 -6.8005 -6.7984 -4.7729 -4.7284 0.8197 0.8789 3.0272 3.0322 3.5897 3.5920 4.4347 4.4376 6.8863 6.8991 8.0185 8.0392 9.0263 9.0472 9.7320 9.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3678-0.3519 ( 2924 PWs) bands (ev): -22.1527 -22.1527 -8.8634 -8.8593 -7.0759 -7.0513 -6.7522 -6.7505 -4.7165 -4.6758 0.9093 0.9609 2.8297 2.8328 3.5548 3.5554 4.1870 4.1916 6.7482 6.7620 7.4817 7.4936 9.4813 9.5107 9.8447 9.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1986 0.0000 ( 2937 PWs) bands (ev): -22.1601 -22.1601 -8.8015 -8.7959 -6.8805 -6.8666 -6.7436 -6.7351 -5.0154 -4.9906 1.2274 1.2488 3.1248 3.1297 3.8511 3.8582 4.2746 4.2750 5.8437 5.8501 6.8739 6.8952 8.1732 8.1878 8.5653 8.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1986 0.2222 ( 2930 PWs) bands (ev): -22.1576 -22.1576 -8.8251 -8.8193 -6.9779 -6.9537 -6.7284 -6.7267 -4.8831 -4.8501 1.1616 1.1951 3.0188 3.0212 3.8144 3.8174 3.9031 3.9076 6.2132 6.2205 6.7885 6.7995 8.6092 8.6385 9.4774 9.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1986 0.4445 ( 2919 PWs) bands (ev): -22.1522 -22.1522 -8.8596 -8.8546 -7.0502 -7.0235 -6.7672 -6.7625 -4.7858 -4.7428 1.0763 1.1338 2.8295 2.8434 3.6552 3.6598 4.0580 4.0614 6.0898 6.0972 7.7275 7.7527 9.6434 9.6811 9.7934 9.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1986 0.6667 ( 2915 PWs) bands (ev): -22.1480 -22.1480 -8.8685 -8.8664 -6.9991 -6.9850 -6.8413 -6.8350 -4.8953 -4.8566 1.0147 1.0636 3.2780 3.2902 3.6400 3.6497 4.2697 4.2732 5.8111 5.8166 8.2104 8.2270 9.4816 9.5165 9.8260 9.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587 0.2593 ( 2916 PWs) bands (ev): -22.1556 -22.1556 -8.8420 -8.8382 -7.0229 -7.0114 -6.7342 -6.7341 -4.7741 -4.7620 0.7325 0.7371 3.2027 3.2039 3.7021 3.7022 4.3204 4.3364 6.7631 6.7681 7.2868 7.2967 8.6214 8.6530 9.3939 9.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587 0.4815 ( 2920 PWs) bands (ev): -22.1511 -22.1511 -8.8661 -8.8631 -7.0643 -7.0520 -6.7661 -6.7607 -4.7347 -4.7136 0.7306 0.7542 3.0457 3.0530 3.5835 3.5875 4.4735 4.4824 6.5863 6.5929 7.7092 7.7199 9.4601 9.5175 9.5608 9.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587 0.7037 ( 2917 PWs) bands (ev): -22.1482 -22.1482 -8.8672 -8.8652 -7.0053 -7.0007 -6.8267 -6.8228 -4.8580 -4.8375 0.7533 0.7778 3.3956 3.3990 3.6048 3.6120 4.6390 4.6458 6.4097 6.4162 7.3506 7.3570 9.1214 9.1453 9.6615 9.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587 0.9259 ( 2919 PWs) bands (ev): -22.1488 -22.1488 -8.8681 -8.8658 -7.0285 -7.0204 -6.8074 -6.8028 -4.8211 -4.7995 0.7463 0.7722 3.2829 3.2871 3.5930 3.6009 4.5998 4.6066 6.4466 6.4529 7.4410 7.4479 9.2912 9.3323 9.7304 9.7708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587-0.4074 ( 2918 PWs) bands (ev): -22.1526 -22.1526 -8.8610 -8.8576 -7.0645 -7.0518 -6.7500 -6.7458 -4.7180 -4.6991 0.7266 0.7447 3.0179 3.0235 3.5976 3.5999 4.4091 4.4199 6.6774 6.6844 7.6775 7.6913 9.3653 9.3939 9.4277 9.4553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587-0.1852 ( 2926 PWs) bands (ev): -22.1569 -22.1569 -8.8309 -8.8269 -6.9867 -6.9763 -6.7384 -6.7364 -4.8315 -4.8223 0.7416 0.7427 3.3408 3.3420 3.8112 3.8127 4.3025 4.3217 6.6466 6.6520 7.2436 7.2572 8.2882 8.3141 9.2297 9.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0587 0.0370 ( 2931 PWs) bands (ev): -22.1583 -22.1583 -8.8165 -8.8124 -6.9229 -6.9154 -6.7574 -6.7543 -4.9182 -4.9121 0.7558 0.7589 3.4855 3.4883 4.0439 4.0487 4.3004 4.3164 6.4698 6.4782 7.2778 7.2993 7.9892 8.0064 8.6325 8.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 0.3889 ( 2928 PWs) bands (ev): -22.1525 -22.1525 -8.8546 -8.8516 -7.0208 -7.0187 -6.7791 -6.7756 -4.7751 -4.7668 0.6240 0.6398 3.2191 3.2216 3.7020 3.7054 4.6799 4.6905 6.8903 6.8968 7.5578 7.5631 8.7798 8.8035 9.1147 9.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 0.6111 ( 2916 PWs) bands (ev): -22.1471 -22.1471 -8.8692 -8.8667 -7.0063 -7.0032 -6.8199 -6.8141 -4.8731 -4.8722 0.7336 0.7376 3.4179 3.4249 3.6178 3.6328 4.7635 4.7709 6.6149 6.6185 6.7031 6.7101 9.1044 9.1146 10.0881 10.1593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 0.8334 ( 2921 PWs) bands (ev): -22.1459 -22.1459 -8.8699 -8.8679 -6.9801 -6.9784 -6.8380 -6.8345 -4.9328 -4.9323 0.7688 0.7705 3.5117 3.5182 3.6646 3.6744 4.8084 4.8149 6.4994 6.5024 6.5685 6.5733 8.9758 8.9826 10.2471 10.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1105 1.0556 ( 2924 PWs) bands (ev): -22.1495 -22.1495 -8.8650 -8.8621 -7.0265 -7.0234 -6.7979 -6.7924 -4.8012 -4.7975 0.6797 0.6877 3.2605 3.2629 3.6375 3.6448 4.7115 4.7185 6.7346 6.7391 7.1028 7.1091 9.0947 9.1081 9.6467 9.6847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-0.2778 ( 2933 PWs) bands (ev): -22.1555 -22.1555 -8.8383 -8.8357 -6.9850 -6.9838 -6.7668 -6.7653 -4.8207 -4.8092 0.5820 0.6028 3.3812 3.3841 3.8073 3.8093 4.6745 4.6903 7.0427 7.0521 7.6842 7.6962 8.1113 8.1345 8.9662 8.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-0.0556 ( 2922 PWs) bands (ev): -22.1594 -22.1593 -8.8098 -8.8082 -6.8814 -6.8800 -6.7708 -6.7706 -4.9813 -4.9724 0.5556 0.5700 3.8976 3.9094 4.0731 4.0760 4.7002 4.7189 6.9635 6.9760 7.4818 7.5022 7.5392 7.5497 8.4086 8.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 0.1667 ( 2921 PWs) bands (ev): -22.1580 -22.1580 -8.8210 -8.8190 -6.9299 -6.9282 -6.7640 -6.7638 -4.9104 -4.8990 0.5610 0.5801 3.6761 3.6851 3.9421 3.9436 4.6868 4.7072 7.0826 7.0959 7.5633 7.5758 7.6134 7.6417 8.7620 8.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2797 0.5185 ( 2919 PWs) bands (ev): -22.1479 -22.1479 -8.8668 -8.8649 -6.9943 -6.9923 -6.8355 -6.8314 -4.8719 -4.8520 0.7560 0.7797 3.4396 3.4418 3.6134 3.6145 4.6524 4.6594 6.3974 6.4039 7.3232 7.3294 9.0455 9.0581 9.6296 9.6588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2797 0.7408 ( 2922 PWs) bands (ev): -22.1447 -22.1447 -8.8700 -8.8697 -6.9583 -6.9582 -6.8452 -6.8442 -5.0037 -5.0009 0.8867 0.8892 3.5369 3.5370 3.8119 3.8123 4.6487 4.6536 5.7656 5.7676 7.1842 7.1850 8.9902 8.9947 10.2653 10.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2797 0.9630 ( 2908 PWs) bands (ev): -22.1464 -22.1464 -8.8693 -8.8677 -6.9828 -6.9821 -6.8398 -6.8361 -4.9244 -4.9102 0.8124 0.8277 3.5381 3.5398 3.6301 3.6306 4.6350 4.6457 6.0680 6.0740 7.2565 7.2605 9.0894 9.1028 10.1196 10.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2797 1.1852 ( 2924 PWs) bands (ev): -22.1518 -22.1518 -8.8545 -8.8527 -6.9874 -6.9815 -6.8249 -6.8215 -4.8299 -4.8017 0.6452 0.6828 3.3381 3.3382 3.7201 3.7210 4.7361 4.7365 7.2844 7.2923 7.4506 7.4634 8.5852 8.6132 8.8040 8.8101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2797-0.1482 ( 2929 PWs) bands (ev): -22.1570 -22.1570 -8.8256 -8.8247 -6.9075 -6.8998 -6.7997 -6.7995 -4.9691 -4.9490 0.5501 0.5746 3.8312 3.8397 4.0076 4.0098 4.8799 4.8870 6.8799 6.8843 8.0292 8.0391 8.1335 8.1432 8.4288 8.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2797 0.0741 ( 2916 PWs) bands (ev): -22.1579 -22.1579 -8.8191 -8.8187 -6.8857 -6.8811 -6.7900 -6.7900 -5.0147 -5.0037 0.5423 0.5551 4.0091 4.0163 4.1017 4.1033 4.9086 4.9142 6.6616 6.6633 8.0381 8.0502 8.1713 8.1790 8.3022 8.3164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9096 0.8700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2797 0.2963 ( 2920 PWs) bands (ev): -22.1538 -22.1538 -8.8451 -8.8434 -6.9662 -6.9585 -6.8181 -6.8156 -4.8571 -4.8283 0.6014 0.6396 3.4324 3.4338 3.8046 3.8057 4.7871 4.7905 7.4015 7.4170 7.7160 7.7227 8.2255 8.2499 8.6492 8.6606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664-0.1296 ( 2913 PWs) bands (ev): -22.1466 -22.1466 -8.8682 -8.8652 -6.9861 -6.9781 -6.8262 -6.8191 -4.9639 -4.9409 1.0296 1.0552 3.3356 3.3451 3.8728 3.8813 4.2715 4.2823 5.4301 5.4336 7.9390 7.9485 9.3235 9.3630 10.1181 10.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664 0.0926 ( 2913 PWs) bands (ev): -22.1463 -22.1463 -8.8677 -8.8647 -6.9791 -6.9723 -6.8259 -6.8183 -4.9858 -4.9658 1.0528 1.0750 3.3400 3.3492 3.9429 3.9505 4.2546 4.2662 5.3437 5.3466 7.9283 7.9372 9.2312 9.2639 10.1611 10.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664 0.3148 ( 2908 PWs) bands (ev): -22.1493 -22.1492 -8.8671 -8.8651 -7.0186 -7.0027 -6.8269 -6.8237 -4.8361 -4.7972 0.8677 0.9174 3.2189 3.2257 3.6019 3.6072 4.4165 4.4206 6.3403 6.3481 7.9911 8.0069 9.2624 9.2930 9.6189 9.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664 0.5370 ( 2927 PWs) bands (ev): -22.1534 -22.1534 -8.8497 -8.8491 -6.9816 -6.9578 -6.8260 -6.8202 -4.8735 -4.8319 0.7010 0.7533 3.3772 3.3811 3.7775 3.7788 4.6613 4.6618 7.3341 7.3461 8.0313 8.0416 8.5168 8.5345 9.1608 9.2336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664-0.7963 ( 2926 PWs) bands (ev): -22.1556 -22.1556 -8.8341 -8.8339 -6.9128 -6.8996 -6.8187 -6.8170 -4.9992 -4.9743 0.6440 0.6725 3.8473 3.8550 3.9971 3.9991 4.7988 4.7993 6.7134 6.7150 8.3612 8.3720 8.5782 8.6031 8.7163 8.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664-0.5741 ( 2927 PWs) bands (ev): -22.1540 -22.1540 -8.8459 -8.8455 -6.9677 -6.9440 -6.8253 -6.8190 -4.9003 -4.8611 0.6834 0.7316 3.4693 3.4749 3.8265 3.8278 4.6976 4.6979 7.1882 7.1967 8.2118 8.2188 8.5129 8.5269 9.0568 9.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5664-0.3519 ( 2908 PWs) bands (ev): -22.1499 -22.1499 -8.8655 -8.8637 -7.0195 -7.0019 -6.8268 -6.8240 -4.8229 -4.7817 0.8346 0.8882 3.1931 3.1980 3.6065 3.6105 4.4555 4.4586 6.5923 6.6016 7.9807 7.9985 9.0714 9.1003 9.5466 9.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3972-0.0000 ( 2921 PWs) bands (ev): -22.1498 -22.1498 -8.8550 -8.8493 -6.9772 -6.9638 -6.8027 -6.7919 -4.9552 -4.9253 1.2058 1.2441 3.0237 3.0431 3.9658 3.9774 4.1654 4.1657 5.1978 5.2013 8.0963 8.1312 9.0394 9.0491 9.8558 9.8607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3972 0.2222 ( 2911 PWs) bands (ev): -22.1503 -22.1503 -8.8635 -8.8589 -7.0337 -7.0108 -6.7903 -6.7851 -4.8384 -4.7980 1.0840 1.1371 2.9483 2.9651 3.7219 3.7298 4.1145 4.1188 5.7699 5.7748 8.0801 8.1096 9.7267 9.7762 9.7822 9.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3972 0.4445 ( 2918 PWs) bands (ev): -22.1515 -22.1515 -8.8664 -8.8639 -7.0588 -7.0284 -6.7992 -6.7940 -4.7611 -4.7089 0.8945 0.9676 2.8913 2.8971 3.5855 3.5867 4.3474 4.3495 7.1573 7.1775 8.0190 8.0367 8.7750 8.7912 9.7963 9.8588 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 = 0.3333-0.3972 0.6667 ( 2923 PWs) bands (ev): -22.1528 -22.1527 -8.8529 -8.8521 -6.9751 -6.9456 -6.8484 -6.8388 -4.8844 -4.8383 0.7776 0.8365 3.3453 3.3473 3.7612 3.7628 4.5687 4.5703 7.3630 7.3740 7.8547 7.8684 8.7358 8.7488 9.2206 9.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280 0.1296 ( 2929 PWs) bands (ev): -22.1543 -22.1543 -8.8412 -8.8354 -6.9945 -6.9758 -6.7628 -6.7550 -4.8610 -4.8326 1.0238 1.0529 3.0399 3.0490 3.9035 3.9116 4.0484 4.0628 5.8400 5.8442 7.5668 7.5951 8.9823 9.0211 9.3212 9.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280 0.3519 ( 2924 PWs) bands (ev): -22.1527 -22.1527 -8.8634 -8.8593 -7.0759 -7.0513 -6.7522 -6.7505 -4.7165 -4.6758 0.9093 0.9609 2.8297 2.8328 3.5548 3.5554 4.1870 4.1916 6.7482 6.7620 7.4817 7.4936 9.4813 9.5107 9.8447 9.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280 0.5741 ( 2919 PWs) bands (ev): -22.1510 -22.1510 -8.8660 -8.8639 -7.0491 -7.0262 -6.8005 -6.7984 -4.7729 -4.7284 0.8197 0.8789 3.0272 3.0322 3.5897 3.5920 4.4347 4.4376 6.8863 6.8991 8.0185 8.0392 9.0263 9.0472 9.7320 9.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280 0.7963 ( 2914 PWs) bands (ev): -22.1504 -22.1504 -8.8605 -8.8596 -6.9776 -6.9662 -6.8592 -6.8533 -4.8560 -4.8149 0.7922 0.8456 3.3322 3.3333 3.6528 3.6544 4.5391 4.5406 6.8336 6.8438 7.8552 7.8701 8.8665 8.9015 9.0718 9.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280-0.5370 ( 2917 PWs) bands (ev): -22.1512 -22.1512 -8.8672 -8.8647 -7.0619 -7.0379 -6.7891 -6.7867 -4.7507 -4.7058 0.8309 0.8912 2.9530 2.9584 3.5717 3.5736 4.3965 4.3995 6.9054 6.9191 8.0044 8.0241 9.1136 9.1344 9.6725 9.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280-0.3148 ( 2917 PWs) bands (ev): -22.1530 -22.1530 -8.8604 -8.8560 -7.0680 -7.0440 -6.7499 -6.7476 -4.7312 -4.6926 0.9281 0.9754 2.8588 2.8635 3.5809 3.5820 4.1508 4.1560 6.5901 6.6016 7.4630 7.4780 9.5162 9.5440 9.7189 9.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2280-0.0926 ( 2932 PWs) bands (ev): -22.1544 -22.1544 -8.8383 -8.8323 -6.9795 -6.9624 -6.7679 -6.7597 -4.8830 -4.8560 1.0381 1.0652 3.0591 3.0682 3.9567 3.9700 4.0558 4.0732 5.7626 5.7669 7.5768 7.6068 8.9009 8.9341 9.1786 9.2031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0881-0.3889 ( 2922 PWs) bands (ev): -22.1523 -22.1523 -8.8672 -8.8672 -7.0871 -7.0871 -6.7392 -6.7392 -4.6422 -4.6422 0.6072 0.6072 2.9494 2.9494 3.5176 3.5176 4.5990 4.5990 7.2369 7.2369 7.9105 7.9105 9.1898 9.1898 9.4777 9.4778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0881-0.1667 ( 2924 PWs) bands (ev): -22.1524 -22.1524 -8.8570 -8.8544 -7.0353 -7.0332 -6.7704 -6.7666 -4.7511 -4.7434 0.6194 0.6346 3.1758 3.1792 3.6581 3.6615 4.6623 4.6728 6.9499 6.9555 7.5817 7.5877 8.8783 8.9012 9.2553 9.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0881 0.0556 ( 2931 PWs) bands (ev): -22.1525 -22.1525 -8.8510 -8.8477 -6.9971 -6.9953 -6.7937 -6.7917 -4.8094 -4.8008 0.6311 0.6474 3.2743 3.2754 3.7753 3.7775 4.7080 4.7157 6.8201 6.8275 7.5324 7.5354 8.6763 8.7019 8.8504 8.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0881 0.2778 ( 2919 PWs) bands (ev): -22.1524 -22.1524 -8.8644 -8.8630 -7.0729 -7.0715 -6.7484 -6.7456 -4.6771 -4.6723 0.6080 0.6180 3.0234 3.0273 3.5529 3.5545 4.6153 4.6216 7.1545 7.1569 7.7378 7.7453 9.2360 9.2693 9.3587 9.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573-0.2593 ( 2922 PWs) bands (ev): -22.1504 -22.1504 -8.8675 -8.8646 -7.0591 -7.0474 -6.7756 -6.7700 -4.7525 -4.7307 0.7339 0.7592 3.0893 3.0966 3.5825 3.5875 4.5075 4.5155 6.5443 6.5508 7.6579 7.6670 9.4669 9.5357 9.6377 9.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573-0.0370 ( 2920 PWs) bands (ev): -22.1492 -22.1492 -8.8606 -8.8562 -6.9964 -6.9889 -6.8080 -6.8014 -4.8810 -4.8676 0.8276 0.8398 3.2265 3.2318 3.8496 3.8523 4.5080 4.5160 5.9546 5.9583 7.5615 7.5681 8.9329 8.9556 9.7765 9.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573 0.1852 ( 2920 PWs) bands (ev): -22.1498 -22.1498 -8.8652 -8.8616 -7.0377 -7.0271 -6.7868 -6.7798 -4.8034 -4.7855 0.7744 0.7934 3.1607 3.1672 3.6684 3.6757 4.4944 4.5063 6.2417 6.2474 7.6095 7.6180 9.3419 9.3881 9.6865 9.7172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573 0.4074 ( 2931 PWs) bands (ev): -22.1520 -22.1520 -8.8653 -8.8640 -7.0708 -7.0572 -6.7653 -6.7635 -4.7081 -4.6787 0.6565 0.6952 3.0126 3.0161 3.5623 3.5635 4.5879 4.5887 7.2169 7.2285 7.8729 7.8829 9.0863 9.1054 9.4838 9.5012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573-0.9259 ( 2930 PWs) bands (ev): -22.1542 -22.1542 -8.8466 -8.8457 -6.9981 -6.9853 -6.7906 -6.7892 -4.8257 -4.7953 0.5922 0.6322 3.3539 3.3578 3.7569 3.7581 4.7590 4.7649 7.3834 7.4001 7.9850 7.9941 8.1601 8.1848 9.0908 9.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573-0.7037 ( 2929 PWs) bands (ev): -22.1546 -22.1546 -8.8417 -8.8404 -6.9667 -6.9564 -6.8062 -6.8045 -4.8659 -4.8372 0.5857 0.6232 3.4703 3.4739 3.8250 3.8265 4.7983 4.8037 7.3305 7.3450 7.9009 7.9046 8.1165 8.1405 8.7499 8.7850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2573-0.4815 ( 2925 PWs) bands (ev): -22.1528 -22.1528 -8.8599 -8.8595 -7.0568 -7.0427 -6.7682 -6.7671 -4.7299 -4.6985 0.6266 0.6688 3.0781 3.0793 3.6089 3.6094 4.6444 4.6470 7.3807 7.3953 8.0567 8.0619 8.6831 8.6918 9.3773 9.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266-0.1296 ( 2913 PWs) bands (ev): -22.1466 -22.1466 -8.8682 -8.8652 -6.9861 -6.9781 -6.8262 -6.8191 -4.9639 -4.9409 1.0296 1.0552 3.3356 3.3451 3.8728 3.8813 4.2715 4.2823 5.4301 5.4336 7.9390 7.9485 9.3234 9.3630 10.1181 10.1814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266 0.0926 ( 2913 PWs) bands (ev): -22.1463 -22.1463 -8.8677 -8.8647 -6.9791 -6.9723 -6.8259 -6.8183 -4.9858 -4.9658 1.0528 1.0750 3.3400 3.3492 3.9429 3.9505 4.2546 4.2662 5.3437 5.3466 7.9283 7.9372 9.2312 9.2639 10.1612 10.2245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266 0.3148 ( 2908 PWs) bands (ev): -22.1493 -22.1492 -8.8671 -8.8651 -7.0186 -7.0027 -6.8269 -6.8237 -4.8361 -4.7972 0.8677 0.9174 3.2189 3.2257 3.6019 3.6072 4.4165 4.4206 6.3403 6.3481 7.9911 8.0069 9.2624 9.2930 9.6189 9.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266 0.5370 ( 2927 PWs) bands (ev): -22.1534 -22.1534 -8.8497 -8.8491 -6.9816 -6.9578 -6.8260 -6.8202 -4.8735 -4.8319 0.7010 0.7533 3.3772 3.3811 3.7775 3.7788 4.6613 4.6618 7.3341 7.3461 8.0313 8.0416 8.5168 8.5345 9.1607 9.2335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266-0.7963 ( 2926 PWs) bands (ev): -22.1556 -22.1556 -8.8341 -8.8339 -6.9128 -6.8996 -6.8187 -6.8170 -4.9992 -4.9743 0.6440 0.6725 3.8473 3.8550 3.9971 3.9991 4.7988 4.7993 6.7134 6.7150 8.3612 8.3720 8.5782 8.6031 8.7163 8.7265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4266-0.5741 ( 2927 PWs) bands (ev): -22.1540 -22.1540 -8.8459 -8.8455 -6.9677 -6.9440 -6.8253 -6.8190 -4.9003 -4.8611 0.6834 0.7316 3.4693 3.4749 3.8265 3.8278 4.6976 4.6979 7.1882 7.1967 8.2118 8.2188 8.5129 8.5269 9.0569 9.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4266-0.3519 ( 2908 PWs) bands (ev): -22.1499 -22.1499 -8.8655 -8.8637 -7.0195 -7.0019 -6.8268 -6.8240 -4.8229 -4.7817 0.8346 0.8882 3.1931 3.1980 3.6065 3.6105 4.4555 4.4586 6.5923 6.6016 7.9807 7.9985 9.0714 9.1003 9.5466 9.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4196-0.7778 ( 2934 PWs) bands (ev): -22.1447 -22.1447 -8.8686 -8.8686 -6.9592 -6.9592 -6.8223 -6.8223 -5.0661 -5.0661 1.2029 1.2029 3.4813 3.4813 4.0632 4.0632 4.1636 4.1636 4.9564 4.9564 8.1529 8.1529 9.1653 9.1653 10.3602 10.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2305 0.2305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4196-0.5556 ( 2906 PWs) bands (ev): -22.1467 -22.1467 -8.8687 -8.8681 -6.9683 -6.9676 -6.8616 -6.8475 -4.9522 -4.9200 1.0463 1.0849 3.5134 3.5189 3.6253 3.6274 4.2640 4.2652 5.5571 5.5613 8.1844 8.1940 9.3886 9.4178 9.9007 9.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4196-0.3333 ( 2922 PWs) bands (ev): -22.1514 -22.1514 -8.8569 -8.8566 -6.9530 -6.9324 -6.8781 -6.8778 -4.8791 -4.8328 0.8199 0.8810 3.3466 3.3487 3.6990 3.7004 4.5132 4.5139 7.1548 7.1685 7.7043 7.7132 8.9399 8.9728 9.0373 9.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4196-0.1111 ( 2924 PWs) bands (ev): -22.1553 -22.1553 -8.8363 -8.8363 -6.9117 -6.8985 -6.8209 -6.8192 -5.0230 -4.9994 0.6981 0.7247 3.8876 3.8946 4.0147 4.0163 4.7307 4.7318 6.6057 6.6066 8.4326 8.4546 8.7168 8.7349 8.9553 8.9556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9400 ev ! total energy = -86.50963256 Ry Harris-Foulkes estimate = -86.50963256 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.96007899 Ry hartree contribution = 11.50498878 Ry xc contribution = -30.82830375 Ry ewald contribution = -57.22622652 Ry smearing contrib. (-TS) = -0.00001208 Ry convergence has been achieved in 11 iterations Writing output data file BaSiC.save init_run : 6.29s CPU 17.67s WALL ( 1 calls) electrons : 126.19s CPU 130.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 4.16s WALL ( 1 calls) potinit : 0.42s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 106.18s CPU 107.03s WALL ( 11 calls) sum_band : 17.48s CPU 18.20s WALL ( 11 calls) v_of_rho : 0.26s CPU 1.10s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.21s CPU 0.76s WALL ( 12 calls) newd : 2.03s CPU 2.11s WALL ( 12 calls) mix_rho : 0.24s CPU 1.41s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.52s WALL ( 2806 calls) cegterg : 100.63s CPU 100.97s WALL ( 1342 calls) Called by sum_band: sum_band:bec : 0.91s CPU 1.54s WALL ( 1342 calls) addusdens : 0.72s CPU 0.80s WALL ( 11 calls) Called by *egterg: h_psi : 67.06s CPU 69.64s WALL ( 5597 calls) s_psi : 5.38s CPU 5.58s WALL ( 5597 calls) g_psi : 0.05s CPU 0.11s WALL ( 4133 calls) cdiaghg : 16.78s CPU 15.79s WALL ( 5475 calls) cegterg:over : 5.52s CPU 4.51s WALL ( 4133 calls) cegterg:upda : 0.20s CPU 0.91s WALL ( 4133 calls) cegterg:last : 0.08s CPU 0.39s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 58.14s CPU 60.04s WALL ( 5597 calls) h_psi:vnl : 8.87s CPU 9.47s WALL ( 5597 calls) add_vuspsi : 1.94s CPU 3.69s WALL ( 5597 calls) General routines calbec : 9.35s CPU 7.56s WALL ( 6939 calls) fft : 0.62s CPU 1.49s WALL ( 356 calls) ffts : 0.09s CPU 0.08s WALL ( 92 calls) fftw : 65.29s CPU 66.83s WALL ( 430120 calls) interpolate : 0.24s CPU 0.25s WALL ( 92 calls) Parallel routines fft_scatter : 42.10s CPU 42.83s WALL ( 430568 calls) PWSCF : 2m24.65s CPU 3m 7.93s WALL This run was terminated on: 2:36:45 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=