Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:11:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 26 8 1658 597 99 Max 52 27 9 1663 607 103 Sum 1853 945 289 59759 21645 3635 bravais-lattice index = 14 lattice parameter (alat) = 7.6005 a.u. unit-cell volume = 439.0228 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.600478 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.007418 celldm(5)= 0.007418 celldm(6)= 0.007418 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.007418 0.999972 0.000000 ) a(3) = ( 0.007418 0.007363 0.999945 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.007418 -0.007363 ) b(2) = ( 0.000000 1.000028 -0.007363 ) b(3) = ( 0.000000 0.000000 1.000055 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sc 11.00 44.95590 Sc( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666758), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333515), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000273), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666713 -0.0012272), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666713 0.1654485), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666713 0.3321243), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666713 -0.5012545), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666713 -0.3345788), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666713 -0.1679030), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333425 -0.0024545), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333425 0.1642213), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333425 0.3308971), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333425 -0.5024818), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333425 -0.3358060), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333425 -0.1691302), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000138 0.0036817), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000138 0.1703575), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000138 0.3370332), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000138 -0.4963456), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0012363 -0.0012272), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0012363 0.1654485), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0012363 0.3321243), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0012363 -0.5012545), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0012363 -0.3345788), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0012363 -0.1679030), wk = 0.0092593 k( 27) = ( 0.1666667 0.1654350 -0.0024545), wk = 0.0092593 k( 28) = ( 0.1666667 0.1654350 0.1642213), wk = 0.0092593 k( 29) = ( 0.1666667 0.1654350 0.3308971), wk = 0.0092593 k( 30) = ( 0.1666667 0.1654350 -0.5024818), wk = 0.0092593 k( 31) = ( 0.1666667 0.1654350 -0.3358060), wk = 0.0092593 k( 32) = ( 0.1666667 0.1654350 -0.1691302), wk = 0.0092593 k( 33) = ( 0.1666667 0.3321062 -0.0036817), wk = 0.0092593 k( 34) = ( 0.1666667 0.3321062 0.1629941), wk = 0.0092593 k( 35) = ( 0.1666667 0.3321062 0.3296699), wk = 0.0092593 k( 36) = ( 0.1666667 0.3321062 -0.5037090), wk = 0.0092593 k( 37) = ( 0.1666667 0.3321062 -0.3370332), wk = 0.0092593 k( 38) = ( 0.1666667 0.3321062 -0.1703575), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5012501 0.0024545), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5012501 0.1691302), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5012501 0.3358060), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5012501 -0.4975729), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5012501 -0.3308971), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5012501 -0.1642213), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3345788 0.0012272), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3345788 0.1679030), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3345788 0.3345788), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3345788 -0.4988001), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3345788 -0.3321243), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3345788 -0.1654485), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1679075 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1679075 0.1666758), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1679075 0.3333515), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1679075 -0.5000273), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1679075 -0.3333515), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1679075 -0.1666758), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0024726 -0.0024545), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0024726 0.1642213), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0024726 0.3308971), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0024726 -0.5024818), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0024726 -0.3358060), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0024726 -0.1691302), wk = 0.0092593 k( 63) = ( 0.3333333 0.1641987 -0.0036817), wk = 0.0092593 k( 64) = ( 0.3333333 0.1641987 0.1629941), wk = 0.0092593 k( 65) = ( 0.3333333 0.1641987 0.3296699), wk = 0.0092593 k( 66) = ( 0.3333333 0.1641987 -0.5037090), wk = 0.0092593 k( 67) = ( 0.3333333 0.1641987 -0.3370332), wk = 0.0092593 k( 68) = ( 0.3333333 0.1641987 -0.1703575), wk = 0.0092593 k( 69) = ( 0.3333333 0.3308699 -0.0049089), wk = 0.0092593 k( 70) = ( 0.3333333 0.3308699 0.1617669), wk = 0.0092593 k( 71) = ( 0.3333333 0.3308699 0.3284426), wk = 0.0092593 k( 72) = ( 0.3333333 0.3308699 -0.5049362), wk = 0.0092593 k( 73) = ( 0.3333333 0.3308699 -0.3382605), wk = 0.0092593 k( 74) = ( 0.3333333 0.3308699 -0.1715847), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5024864 0.0012272), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5024864 0.1679030), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5024864 0.3345788), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5024864 -0.4988001), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5024864 -0.3321243), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5024864 -0.1654485), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3358151 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3358151 0.1666758), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3358151 0.3333515), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3358151 -0.5000273), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3358151 -0.3333515), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3358151 -0.1666758), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1691438 -0.0012272), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1691438 0.1654485), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1691438 0.3321243), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1691438 -0.5012545), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1691438 -0.3345788), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1691438 -0.1679030), wk = 0.0092593 k( 93) = ( -0.5000000 0.0037089 0.0036817), wk = 0.0046296 k( 94) = ( -0.5000000 0.0037089 0.1703575), wk = 0.0092593 k( 95) = ( -0.5000000 0.0037089 0.3370332), wk = 0.0092593 k( 96) = ( -0.5000000 0.0037089 -0.4963456), wk = 0.0046296 k( 97) = ( -0.5000000 0.1703801 0.0024545), wk = 0.0092593 k( 98) = ( -0.5000000 0.1703801 0.1691302), wk = 0.0092593 k( 99) = ( -0.5000000 0.1703801 0.3358060), wk = 0.0092593 k( 100) = ( -0.5000000 0.1703801 -0.4975729), wk = 0.0092593 k( 101) = ( -0.5000000 0.1703801 -0.3308971), wk = 0.0092593 k( 102) = ( -0.5000000 0.1703801 -0.1642213), wk = 0.0092593 k( 103) = ( -0.5000000 0.3370514 0.0012272), wk = 0.0092593 k( 104) = ( -0.5000000 0.3370514 0.1679030), wk = 0.0092593 k( 105) = ( -0.5000000 0.3370514 0.3345788), wk = 0.0092593 k( 106) = ( -0.5000000 0.3370514 -0.4988001), wk = 0.0092593 k( 107) = ( -0.5000000 0.3370514 -0.3321243), wk = 0.0092593 k( 108) = ( -0.5000000 0.3370514 -0.1654485), wk = 0.0092593 k( 109) = ( -0.5000000 -0.4963049 0.0073634), wk = 0.0046296 k( 110) = ( -0.5000000 -0.4963049 0.1740391), wk = 0.0092593 k( 111) = ( -0.5000000 -0.4963049 0.3407149), wk = 0.0092593 k( 112) = ( -0.5000000 -0.4963049 -0.4926639), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 59759 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 21645 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 162, 40) NL pseudopotentials 0.09 Mb ( 81, 76) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.01 Mb ( 1296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 162, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 76, 2, 40) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 31.99744, renormalised to 32.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 total cpu time spent up to now is 11.2 secs total energy = -243.48036629 Ry Harris-Foulkes estimate = -244.59288551 Ry estimated scf accuracy < 1.38287106 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 27.5 secs total energy = -238.50980270 Ry Harris-Foulkes estimate = -247.92263576 Ry estimated scf accuracy < 58.75773966 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 42.2 secs total energy = -244.32732374 Ry Harris-Foulkes estimate = -244.41509195 Ry estimated scf accuracy < 0.54983787 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 1.0 total cpu time spent up to now is 49.0 secs total energy = -244.24745874 Ry Harris-Foulkes estimate = -244.33937819 Ry estimated scf accuracy < 0.44952142 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 2.5 total cpu time spent up to now is 57.3 secs total energy = -244.24510451 Ry Harris-Foulkes estimate = -244.28139645 Ry estimated scf accuracy < 0.28633252 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-04, avg # of iterations = 1.6 total cpu time spent up to now is 64.5 secs total energy = -244.16047338 Ry Harris-Foulkes estimate = -244.24791561 Ry estimated scf accuracy < 0.18398904 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 4.2 total cpu time spent up to now is 76.0 secs total energy = -244.22375346 Ry Harris-Foulkes estimate = -244.22041425 Ry estimated scf accuracy < 0.05862197 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.2 total cpu time spent up to now is 82.8 secs total energy = -244.18723191 Ry Harris-Foulkes estimate = -244.22481339 Ry estimated scf accuracy < 0.08714034 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.1 total cpu time spent up to now is 93.4 secs total energy = -244.21088543 Ry Harris-Foulkes estimate = -244.22271749 Ry estimated scf accuracy < 0.04495495 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.0 secs total energy = -244.21223339 Ry Harris-Foulkes estimate = -244.21350578 Ry estimated scf accuracy < 0.00746955 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 3.2 total cpu time spent up to now is 108.9 secs total energy = -244.21299635 Ry Harris-Foulkes estimate = -244.21320309 Ry estimated scf accuracy < 0.00093736 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 4.0 total cpu time spent up to now is 122.2 secs total energy = -244.21398746 Ry Harris-Foulkes estimate = -244.21396368 Ry estimated scf accuracy < 0.00025941 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-07, avg # of iterations = 2.7 total cpu time spent up to now is 130.4 secs total energy = -244.21398172 Ry Harris-Foulkes estimate = -244.21400618 Ry estimated scf accuracy < 0.00050546 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 137.1 secs total energy = -244.21395522 Ry Harris-Foulkes estimate = -244.21398356 Ry estimated scf accuracy < 0.00036759 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 143.9 secs total energy = -244.21394218 Ry Harris-Foulkes estimate = -244.21395811 Ry estimated scf accuracy < 0.00021779 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 150.6 secs total energy = -244.21391310 Ry Harris-Foulkes estimate = -244.21394405 Ry estimated scf accuracy < 0.00013089 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 2.3 total cpu time spent up to now is 158.5 secs total energy = -244.21392723 Ry Harris-Foulkes estimate = -244.21392813 Ry estimated scf accuracy < 0.00000387 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 170.1 secs total energy = -244.21393162 Ry Harris-Foulkes estimate = -244.21393186 Ry estimated scf accuracy < 0.00000164 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 176.9 secs total energy = -244.21393144 Ry Harris-Foulkes estimate = -244.21393167 Ry estimated scf accuracy < 0.00000070 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 3.1 total cpu time spent up to now is 185.8 secs total energy = -244.21393158 Ry Harris-Foulkes estimate = -244.21393159 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 3.2 total cpu time spent up to now is 196.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2735 PWs) bands (ev): -48.4662 -48.4662 -27.2525 -27.2525 -26.7524 -26.7524 -26.7017 -26.7017 -18.4342 -18.4342 -17.2884 -17.2884 -17.2875 -17.2875 -0.7924 -0.7924 -0.2462 -0.2462 -0.2239 -0.2239 0.3634 0.3634 0.3665 0.3665 0.9844 0.9844 1.9666 1.9666 1.9928 1.9928 2.2160 2.2160 4.4729 4.4729 4.5716 4.5716 4.5782 4.5782 5.1214 5.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 ( 2705 PWs) bands (ev): -48.4660 -48.4660 -27.2547 -27.2528 -26.7548 -26.7531 -26.7042 -26.7015 -18.3934 -18.3934 -17.3731 -17.3722 -17.2438 -17.2433 -0.8107 -0.8068 -0.2505 -0.2303 -0.1514 -0.1312 0.2138 0.2158 0.4415 0.4436 1.0578 1.0652 1.7582 1.7800 2.0107 2.0305 2.1545 2.1602 4.4617 4.4628 4.5188 4.5266 4.5509 4.5541 5.1000 5.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 ( 2713 PWs) bands (ev): -48.4656 -48.4656 -27.2575 -27.2556 -26.7585 -26.7567 -26.7061 -26.7035 -18.2992 -18.2992 -17.4860 -17.4854 -17.2242 -17.2239 -0.8060 -0.8021 -0.1993 -0.1897 -0.0313 -0.0221 0.0185 0.0275 0.4594 0.4636 1.2098 1.2190 1.4910 1.5034 1.9945 2.0094 2.0569 2.0681 4.3939 4.4040 4.4369 4.4500 4.5923 4.6024 5.0925 5.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5000 ( 2714 PWs) bands (ev): -48.4654 -48.4654 -27.2580 -27.2580 -26.7596 -26.7596 -26.7055 -26.7055 -18.2424 -18.2424 -17.5478 -17.5478 -17.2184 -17.2184 -0.7718 -0.7718 -0.2059 -0.2059 -0.0928 -0.0928 0.0558 0.0558 0.4764 0.4764 1.3226 1.3226 1.3401 1.3401 1.9901 1.9901 2.0218 2.0218 4.3566 4.3566 4.4110 4.4110 4.6875 4.6875 5.0338 5.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0012 ( 2705 PWs) bands (ev): -48.4660 -48.4660 -27.2547 -27.2528 -26.7548 -26.7531 -26.7042 -26.7015 -18.3934 -18.3934 -17.3731 -17.3722 -17.2438 -17.2433 -0.8107 -0.8068 -0.2505 -0.2303 -0.1514 -0.1312 0.2138 0.2158 0.4415 0.4436 1.0578 1.0652 1.7583 1.7800 2.0107 2.0305 2.1545 2.1602 4.4617 4.4628 4.5188 4.5266 4.5509 4.5541 5.1000 5.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1654 ( 2700 PWs) bands (ev): -48.4658 -48.4658 -27.2567 -27.2535 -26.7568 -26.7540 -26.7069 -26.7012 -18.3544 -18.3543 -17.4402 -17.4390 -17.2141 -17.2137 -0.8905 -0.8863 -0.3294 -0.3105 -0.0973 -0.0772 0.1546 0.1604 0.5951 0.6033 1.0646 1.0751 1.7418 1.7636 1.9828 1.9908 2.1641 2.1829 4.4145 4.4248 4.4939 4.5136 4.5888 4.5913 5.0275 5.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.3321 ( 2700 PWs) bands (ev): -48.4654 -48.4654 -27.2594 -27.2561 -26.7603 -26.7574 -26.7089 -26.7033 -18.2665 -18.2662 -17.5214 -17.5206 -17.2190 -17.2187 -0.9311 -0.9279 -0.3404 -0.3245 -0.0311 -0.0116 0.0499 0.0643 0.5921 0.6041 1.2538 1.2649 1.5841 1.5931 1.8524 1.8711 2.2099 2.2253 4.3850 4.3948 4.4582 4.4713 4.6119 4.6200 4.9933 5.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.5013 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2582 -26.7617 -26.7598 -26.7084 -26.7055 -18.2162 -18.2159 -17.5506 -17.5504 -17.2400 -17.2397 -0.8566 -0.8532 -0.3542 -0.3440 -0.1091 -0.0938 0.0655 0.0859 0.6051 0.6196 1.3182 1.3366 1.4156 1.4243 1.8252 1.8410 2.2252 2.2361 4.3759 4.3877 4.4185 4.4334 4.6914 4.6993 4.9522 4.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.3346 ( 2703 PWs) bands (ev): -48.4654 -48.4654 -27.2588 -27.2567 -26.7599 -26.7577 -26.7064 -26.7060 -18.2701 -18.2700 -17.4696 -17.4694 -17.2687 -17.2682 -0.7759 -0.7690 -0.3208 -0.3144 -0.1535 -0.1350 0.1231 0.1392 0.5735 0.5862 1.1619 1.1735 1.4686 1.4774 1.8439 1.8571 2.2446 2.2510 4.3441 4.3532 4.4608 4.4787 4.6313 4.6410 5.0292 5.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.1679 ( 2714 PWs) bands (ev): -48.4658 -48.4658 -27.2562 -27.2541 -26.7565 -26.7543 -26.7043 -26.7042 -18.3565 -18.3565 -17.3612 -17.3612 -17.2923 -17.2917 -0.7732 -0.7676 -0.2341 -0.2327 -0.1299 -0.1168 0.1556 0.1663 0.4595 0.4695 1.0923 1.0989 1.6289 1.6337 1.8839 1.8920 2.2341 2.2380 4.3950 4.4034 4.4841 4.5020 4.5882 4.5920 5.0925 5.1017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0025 ( 2713 PWs) bands (ev): -48.4656 -48.4656 -27.2575 -27.2556 -26.7585 -26.7567 -26.7061 -26.7035 -18.2993 -18.2992 -17.4860 -17.4853 -17.2242 -17.2239 -0.8059 -0.8021 -0.1993 -0.1897 -0.0313 -0.0221 0.0185 0.0275 0.4593 0.4635 1.2098 1.2190 1.4910 1.5034 1.9945 2.0094 2.0569 2.0681 4.3940 4.4040 4.4369 4.4500 4.5923 4.6024 5.0925 5.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.1642 ( 2700 PWs) bands (ev): -48.4654 -48.4654 -27.2594 -27.2561 -26.7603 -26.7574 -26.7089 -26.7033 -18.2665 -18.2662 -17.5214 -17.5206 -17.2190 -17.2187 -0.9311 -0.9279 -0.3404 -0.3245 -0.0311 -0.0116 0.0499 0.0643 0.5921 0.6041 1.2538 1.2649 1.5842 1.5931 1.8524 1.8711 2.2099 2.2253 4.3850 4.3948 4.4582 4.4713 4.6119 4.6200 4.9933 5.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3309 ( 2699 PWs) bands (ev): -48.4649 -48.4649 -27.2619 -27.2585 -26.7633 -26.7602 -26.7111 -26.7055 -18.1955 -18.1950 -17.5605 -17.5599 -17.2474 -17.2470 -1.0274 -1.0249 -0.4096 -0.3936 -0.0919 -0.0805 -0.0222 -0.0160 0.7101 0.7243 1.3944 1.4126 1.5899 1.5942 1.8345 1.8560 2.3105 2.3253 4.4013 4.4090 4.4915 4.5070 4.6119 4.6240 4.8757 4.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5025 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2624 -27.2605 -26.7643 -26.7624 -26.7106 -26.7078 -18.1575 -18.1571 -17.5628 -17.5625 -17.2821 -17.2818 -0.9955 -0.9928 -0.4021 -0.3889 -0.2243 -0.2088 -0.0341 -0.0189 0.7200 0.7294 1.4386 1.4552 1.5658 1.5702 1.8620 1.8758 2.3425 2.3505 4.4030 4.4112 4.4918 4.5079 4.6661 4.6843 4.8227 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3358 ( 2690 PWs) bands (ev): -48.4649 -48.4649 -27.2612 -27.2591 -26.7627 -26.7606 -26.7086 -26.7082 -18.2009 -18.2009 -17.5046 -17.5046 -17.2993 -17.2987 -0.8740 -0.8677 -0.3707 -0.3657 -0.2877 -0.2727 0.0951 0.1097 0.6921 0.7009 1.2772 1.2878 1.4963 1.5030 1.8501 1.8630 2.3412 2.3428 4.3392 4.3473 4.4891 4.5094 4.6845 4.6881 4.8959 4.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.1691 ( 2703 PWs) bands (ev): -48.4654 -48.4654 -27.2588 -27.2567 -26.7599 -26.7577 -26.7064 -26.7060 -18.2701 -18.2700 -17.4696 -17.4694 -17.2687 -17.2682 -0.7759 -0.7690 -0.3209 -0.3145 -0.1535 -0.1350 0.1231 0.1392 0.5735 0.5862 1.1620 1.1735 1.4686 1.4774 1.8439 1.8571 2.2446 2.2510 4.3441 4.3532 4.4608 4.4787 4.6313 4.6410 5.0292 5.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0037 ( 2714 PWs) bands (ev): -48.4654 -48.4654 -27.2580 -27.2580 -26.7596 -26.7596 -26.7055 -26.7055 -18.2424 -18.2424 -17.5478 -17.5478 -17.2185 -17.2185 -0.7718 -0.7718 -0.2060 -0.2060 -0.0928 -0.0928 0.0558 0.0558 0.4764 0.4764 1.3226 1.3226 1.3401 1.3401 1.9901 1.9901 2.0218 2.0218 4.3566 4.3566 4.4110 4.4110 4.6875 4.6875 5.0338 5.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1704 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2582 -26.7617 -26.7598 -26.7084 -26.7055 -18.2162 -18.2159 -17.5506 -17.5504 -17.2400 -17.2397 -0.8566 -0.8532 -0.3542 -0.3440 -0.1091 -0.0938 0.0655 0.0859 0.6051 0.6196 1.3182 1.3366 1.4156 1.4243 1.8252 1.8410 2.2251 2.2361 4.3759 4.3877 4.4185 4.4334 4.6914 4.6993 4.9522 4.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3370 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2624 -27.2605 -26.7643 -26.7624 -26.7106 -26.7078 -18.1575 -18.1571 -17.5628 -17.5625 -17.2822 -17.2818 -0.9955 -0.9928 -0.4021 -0.3889 -0.2243 -0.2088 -0.0340 -0.0189 0.7200 0.7294 1.4386 1.4552 1.5658 1.5702 1.8620 1.8758 2.3425 2.3505 4.4030 4.4112 4.4918 4.5079 4.6661 4.6843 4.8227 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4963 ( 2700 PWs) bands (ev): -48.4645 -48.4645 -27.2627 -27.2627 -26.7649 -26.7649 -26.7101 -26.7101 -18.1238 -18.1238 -17.5740 -17.5740 -17.3020 -17.3020 -1.0486 -1.0486 -0.3569 -0.3569 -0.2772 -0.2772 -0.1417 -0.1417 0.7198 0.7198 1.5417 1.5417 1.6620 1.6620 1.9326 1.9326 2.3620 2.3620 4.4226 4.4226 4.5072 4.5072 4.7249 4.7249 4.7483 4.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0012-0.0012 ( 2705 PWs) bands (ev): -48.4660 -48.4660 -27.2547 -27.2528 -26.7548 -26.7531 -26.7042 -26.7015 -18.3934 -18.3934 -17.3731 -17.3722 -17.2438 -17.2433 -0.8107 -0.8068 -0.2505 -0.2303 -0.1514 -0.1312 0.2138 0.2158 0.4415 0.4436 1.0578 1.0652 1.7582 1.7800 2.0107 2.0305 2.1545 2.1602 4.4617 4.4628 4.5188 4.5266 4.5509 4.5541 5.1000 5.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0012 0.1654 ( 2700 PWs) bands (ev): -48.4658 -48.4658 -27.2567 -27.2535 -26.7568 -26.7540 -26.7069 -26.7012 -18.3544 -18.3543 -17.4402 -17.4390 -17.2141 -17.2137 -0.8905 -0.8863 -0.3294 -0.3105 -0.0973 -0.0772 0.1546 0.1604 0.5951 0.6033 1.0646 1.0751 1.7418 1.7636 1.9828 1.9908 2.1641 2.1829 4.4145 4.4248 4.4939 4.5136 4.5888 4.5913 5.0275 5.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0012 0.3321 ( 2700 PWs) bands (ev): -48.4654 -48.4654 -27.2594 -27.2561 -26.7603 -26.7574 -26.7089 -26.7033 -18.2665 -18.2662 -17.5214 -17.5206 -17.2190 -17.2187 -0.9311 -0.9279 -0.3404 -0.3245 -0.0311 -0.0116 0.0499 0.0643 0.5921 0.6041 1.2537 1.2649 1.5841 1.5931 1.8524 1.8711 2.2099 2.2253 4.3850 4.3948 4.4582 4.4713 4.6119 4.6200 4.9933 5.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0012-0.5013 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2582 -26.7617 -26.7598 -26.7084 -26.7055 -18.2162 -18.2159 -17.5506 -17.5504 -17.2400 -17.2397 -0.8566 -0.8532 -0.3542 -0.3440 -0.1091 -0.0938 0.0655 0.0859 0.6051 0.6196 1.3182 1.3366 1.4156 1.4243 1.8252 1.8410 2.2252 2.2361 4.3759 4.3877 4.4185 4.4334 4.6914 4.6993 4.9522 4.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0012-0.3346 ( 2703 PWs) bands (ev): -48.4654 -48.4654 -27.2588 -27.2567 -26.7599 -26.7577 -26.7064 -26.7060 -18.2701 -18.2700 -17.4696 -17.4695 -17.2687 -17.2682 -0.7759 -0.7690 -0.3208 -0.3144 -0.1535 -0.1350 0.1231 0.1391 0.5735 0.5862 1.1619 1.1735 1.4686 1.4774 1.8439 1.8571 2.2446 2.2510 4.3441 4.3532 4.4608 4.4787 4.6313 4.6410 5.0292 5.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0012-0.1679 ( 2714 PWs) bands (ev): -48.4658 -48.4658 -27.2562 -27.2541 -26.7565 -26.7543 -26.7043 -26.7042 -18.3565 -18.3565 -17.3612 -17.3612 -17.2923 -17.2917 -0.7732 -0.7676 -0.2341 -0.2326 -0.1299 -0.1168 0.1555 0.1663 0.4595 0.4695 1.0923 1.0989 1.6289 1.6337 1.8839 1.8920 2.2341 2.2380 4.3950 4.4034 4.4841 4.5020 4.5882 4.5920 5.0925 5.1017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1654-0.0025 ( 2700 PWs) bands (ev): -48.4658 -48.4658 -27.2567 -27.2535 -26.7568 -26.7540 -26.7069 -26.7012 -18.3544 -18.3543 -17.4402 -17.4390 -17.2141 -17.2137 -0.8905 -0.8863 -0.3294 -0.3105 -0.0973 -0.0772 0.1546 0.1604 0.5951 0.6033 1.0646 1.0751 1.7418 1.7636 1.9828 1.9908 2.1641 2.1829 4.4145 4.4248 4.4939 4.5136 4.5888 4.5913 5.0275 5.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1654 0.1642 ( 2677 PWs) bands (ev): -48.4656 -48.4656 -27.2585 -27.2540 -26.7585 -26.7551 -26.7095 -26.7008 -18.3132 -18.3132 -17.5000 -17.4984 -17.1935 -17.1934 -0.9677 -0.9600 -0.4124 -0.3919 -0.1359 -0.1172 0.2382 0.2392 0.8272 0.8395 0.9336 0.9349 1.7687 1.7703 1.8021 1.8298 2.3331 2.3517 4.4140 4.4152 4.4659 4.4885 4.5602 4.5603 5.0103 5.0156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1654 0.3309 ( 2700 PWs) bands (ev): -48.4651 -48.4651 -27.2612 -27.2567 -26.7618 -26.7583 -26.7117 -26.7030 -18.2266 -18.2264 -17.5607 -17.5593 -17.2182 -17.2181 -1.0196 -1.0137 -0.3970 -0.3797 -0.1053 -0.0870 0.2556 0.2755 0.5703 0.5912 1.2275 1.2454 1.5586 1.5622 1.7750 1.8034 2.3738 2.3886 4.3957 4.3979 4.4309 4.4529 4.6071 4.6115 4.9856 4.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1654-0.5025 ( 2708 PWs) bands (ev): -48.4649 -48.4649 -27.2619 -27.2587 -26.7631 -26.7606 -26.7114 -26.7053 -18.1823 -18.1818 -17.5626 -17.5620 -17.2609 -17.2607 -0.9538 -0.9495 -0.3678 -0.3509 -0.0489 -0.0343 0.0762 0.0971 0.5894 0.6050 1.2523 1.2775 1.5103 1.5237 1.7109 1.7312 2.3528 2.3607 4.3727 4.3847 4.4458 4.4614 4.6925 4.6955 4.9793 4.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1654-0.3358 ( 2697 PWs) bands (ev): -48.4651 -48.4651 -27.2603 -27.2575 -26.7613 -26.7586 -26.7093 -26.7060 -18.2388 -18.2383 -17.4677 -17.4676 -17.3011 -17.3004 -0.8160 -0.8093 -0.3933 -0.3755 -0.0984 -0.0940 0.0526 0.0739 0.6710 0.6798 1.1771 1.1928 1.4990 1.5130 1.7399 1.7542 2.3084 2.3097 4.3419 4.3540 4.4904 4.5084 4.6259 4.6390 5.0753 5.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1654-0.1691 ( 2705 PWs) bands (ev): -48.4656 -48.4656 -27.2578 -27.2549 -26.7583 -26.7553 -26.7070 -26.7041 -18.3215 -18.3213 -17.4032 -17.4028 -17.2843 -17.2836 -0.8054 -0.8010 -0.3604 -0.3421 -0.0626 -0.0475 0.0684 0.0802 0.6229 0.6255 1.1072 1.1088 1.5955 1.6048 1.9168 1.9321 2.1895 2.1963 4.3665 4.3792 4.4906 4.5107 4.6041 4.6143 5.0964 5.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-0.0037 ( 2700 PWs) bands (ev): -48.4654 -48.4654 -27.2594 -27.2561 -26.7603 -26.7574 -26.7089 -26.7033 -18.2665 -18.2662 -17.5214 -17.5206 -17.2190 -17.2188 -0.9311 -0.9279 -0.3404 -0.3245 -0.0311 -0.0116 0.0499 0.0643 0.5921 0.6041 1.2538 1.2650 1.5842 1.5931 1.8524 1.8711 2.2099 2.2253 4.3850 4.3948 4.4582 4.4713 4.6119 4.6200 4.9933 5.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321 0.1630 ( 2700 PWs) bands (ev): -48.4651 -48.4651 -27.2612 -27.2567 -26.7618 -26.7583 -26.7117 -26.7030 -18.2266 -18.2264 -17.5607 -17.5593 -17.2182 -17.2181 -1.0196 -1.0137 -0.3970 -0.3796 -0.1053 -0.0870 0.2556 0.2755 0.5703 0.5911 1.2275 1.2454 1.5586 1.5622 1.7750 1.8034 2.3738 2.3886 4.3957 4.3979 4.4309 4.4529 4.6071 4.6115 4.9856 4.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321 0.3297 ( 2696 PWs) bands (ev): -48.4647 -48.4647 -27.2636 -27.2591 -26.7646 -26.7610 -26.7141 -26.7053 -18.1500 -18.1496 -17.5933 -17.5919 -17.2600 -17.2599 -1.0674 -1.0619 -0.4492 -0.4321 -0.1576 -0.1396 0.2147 0.2240 0.5991 0.6071 1.3257 1.3395 1.4994 1.5089 1.8400 1.8662 2.4295 2.4410 4.4115 4.4148 4.4483 4.4726 4.6337 4.6403 4.9371 4.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-0.5037 ( 2694 PWs) bands (ev): -48.4645 -48.4645 -27.2642 -27.2609 -26.7656 -26.7630 -26.7137 -26.7077 -18.1169 -18.1164 -17.5755 -17.5746 -17.3102 -17.3099 -1.0118 -1.0080 -0.4609 -0.4456 -0.1783 -0.1627 -0.0327 -0.0230 0.7491 0.7542 1.3224 1.3339 1.6029 1.6158 1.8340 1.8507 2.3843 2.3883 4.4146 4.4241 4.5077 4.5257 4.6916 4.6965 4.8852 4.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-0.3370 ( 2703 PWs) bands (ev): -48.4647 -48.4647 -27.2627 -27.2599 -26.7641 -26.7612 -26.7115 -26.7084 -18.1699 -18.1695 -17.5050 -17.5048 -17.3291 -17.3283 -0.8643 -0.8582 -0.5308 -0.5180 -0.2245 -0.2120 -0.0346 -0.0184 0.8737 0.8815 1.2825 1.2942 1.5374 1.5476 1.8606 1.8722 2.2999 2.3048 4.3689 4.3797 4.5203 4.5413 4.6638 4.6748 4.9322 4.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3321-0.1704 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2604 -27.2574 -26.7615 -26.7583 -26.7090 -26.7063 -18.2412 -18.2408 -17.4907 -17.4906 -17.2742 -17.2735 -0.8230 -0.8190 -0.4960 -0.4824 -0.1464 -0.1355 0.0294 0.0490 0.8083 0.8207 1.2149 1.2238 1.4978 1.4997 2.0009 2.0180 2.1330 2.1466 4.3567 4.3680 4.4786 4.4978 4.6514 4.6626 4.9554 4.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5013 0.0025 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2582 -26.7617 -26.7598 -26.7084 -26.7055 -18.2162 -18.2159 -17.5506 -17.5504 -17.2400 -17.2397 -0.8566 -0.8532 -0.3542 -0.3440 -0.1091 -0.0938 0.0655 0.0859 0.6051 0.6196 1.3182 1.3366 1.4156 1.4243 1.8252 1.8410 2.2252 2.2361 4.3759 4.3877 4.4185 4.4334 4.6914 4.6993 4.9522 4.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5013 0.1691 ( 2708 PWs) bands (ev): -48.4649 -48.4649 -27.2619 -27.2587 -26.7631 -26.7606 -26.7114 -26.7053 -18.1823 -18.1818 -17.5626 -17.5619 -17.2610 -17.2607 -0.9538 -0.9495 -0.3678 -0.3509 -0.0489 -0.0343 0.0762 0.0971 0.5894 0.6050 1.2523 1.2775 1.5103 1.5237 1.7109 1.7312 2.3528 2.3607 4.3727 4.3847 4.4458 4.4614 4.6925 4.6955 4.9793 4.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5013 0.3358 ( 2694 PWs) bands (ev): -48.4645 -48.4645 -27.2642 -27.2609 -26.7656 -26.7630 -26.7137 -26.7077 -18.1169 -18.1164 -17.5755 -17.5746 -17.3102 -17.3099 -1.0118 -1.0080 -0.4609 -0.4456 -0.1783 -0.1627 -0.0327 -0.0230 0.7491 0.7542 1.3224 1.3339 1.6029 1.6158 1.8340 1.8507 2.3843 2.3883 4.4146 4.4241 4.5077 4.5257 4.6916 4.6965 4.8852 4.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5013-0.4976 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2647 -27.2628 -26.7667 -26.7648 -26.7133 -26.7102 -18.0869 -18.0865 -17.5716 -17.5707 -17.3421 -17.3416 -0.9810 -0.9793 -0.4915 -0.4821 -0.3274 -0.3142 -0.1951 -0.1877 0.9144 0.9224 1.4686 1.4766 1.6479 1.6595 1.9364 1.9445 2.3104 2.3133 4.4595 4.4634 4.5415 4.5464 4.7202 4.7344 4.7841 4.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5013-0.3309 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2614 -26.7656 -26.7629 -26.7110 -26.7107 -18.1306 -18.1304 -17.5467 -17.5462 -17.3242 -17.3234 -0.8835 -0.8812 -0.5702 -0.5637 -0.3494 -0.3399 -0.1217 -0.1114 1.0225 1.0374 1.4106 1.4219 1.5629 1.5692 1.9777 1.9896 2.2242 2.2353 4.4385 4.4503 4.4962 4.5151 4.6746 4.6965 4.8271 4.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5013-0.1642 ( 2706 PWs) bands (ev): -48.4649 -48.4649 -27.2614 -27.2591 -26.7631 -26.7603 -26.7086 -26.7083 -18.1932 -18.1931 -17.5413 -17.5413 -17.2700 -17.2695 -0.7894 -0.7864 -0.5846 -0.5785 -0.1746 -0.1739 -0.0147 -0.0107 0.8811 0.8961 1.3693 1.3754 1.3826 1.3846 2.0517 2.0590 2.1064 2.1178 4.4162 4.4193 4.4307 4.4401 4.7024 4.7162 4.8523 4.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3346 0.0012 ( 2703 PWs) bands (ev): -48.4654 -48.4654 -27.2588 -27.2567 -26.7599 -26.7577 -26.7064 -26.7060 -18.2701 -18.2700 -17.4696 -17.4694 -17.2687 -17.2682 -0.7759 -0.7690 -0.3209 -0.3145 -0.1535 -0.1350 0.1231 0.1392 0.5735 0.5862 1.1620 1.1735 1.4686 1.4774 1.8439 1.8571 2.2446 2.2510 4.3441 4.3532 4.4608 4.4787 4.6313 4.6410 5.0292 5.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3346 0.1679 ( 2697 PWs) bands (ev): -48.4651 -48.4651 -27.2603 -27.2575 -26.7613 -26.7586 -26.7093 -26.7060 -18.2388 -18.2383 -17.4677 -17.4676 -17.3011 -17.3004 -0.8160 -0.8093 -0.3933 -0.3755 -0.0984 -0.0940 0.0527 0.0740 0.6710 0.6798 1.1771 1.1928 1.4991 1.5130 1.7399 1.7541 2.3084 2.3097 4.3419 4.3540 4.4904 4.5084 4.6259 4.6390 5.0753 5.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3346 0.3346 ( 2703 PWs) bands (ev): -48.4647 -48.4647 -27.2627 -27.2599 -26.7641 -26.7612 -26.7115 -26.7084 -18.1699 -18.1695 -17.5050 -17.5048 -17.3291 -17.3283 -0.8643 -0.8582 -0.5308 -0.5180 -0.2245 -0.2120 -0.0346 -0.0184 0.8737 0.8815 1.2825 1.2942 1.5374 1.5476 1.8606 1.8722 2.2999 2.3048 4.3689 4.3797 4.5203 4.5413 4.6638 4.6748 4.9322 4.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3346-0.4988 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2614 -26.7656 -26.7629 -26.7110 -26.7107 -18.1306 -18.1304 -17.5467 -17.5462 -17.3242 -17.3234 -0.8835 -0.8812 -0.5702 -0.5637 -0.3494 -0.3399 -0.1217 -0.1114 1.0225 1.0374 1.4106 1.4219 1.5629 1.5692 1.9777 1.9896 2.2242 2.2353 4.4385 4.4503 4.4962 4.5151 4.6746 4.6965 4.8271 4.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3346-0.3321 ( 2699 PWs) bands (ev): -48.4647 -48.4647 -27.2628 -27.2598 -26.7643 -26.7609 -26.7113 -26.7086 -18.1725 -18.1719 -17.5281 -17.5276 -17.3023 -17.3014 -0.8900 -0.8891 -0.5485 -0.5356 -0.3241 -0.3201 -0.0521 -0.0338 1.0257 1.0450 1.3524 1.3719 1.5433 1.5511 2.0322 2.0409 2.1239 2.1377 4.4166 4.4277 4.5169 4.5290 4.6177 4.6358 4.8982 4.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3346-0.1654 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2604 -27.2574 -26.7615 -26.7583 -26.7090 -26.7063 -18.2412 -18.2408 -17.4907 -17.4906 -17.2742 -17.2735 -0.8230 -0.8190 -0.4960 -0.4824 -0.1464 -0.1355 0.0294 0.0490 0.8083 0.8207 1.2149 1.2238 1.4978 1.4997 2.0009 2.0180 2.1330 2.1466 4.3567 4.3680 4.4786 4.4978 4.6514 4.6626 4.9554 4.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1679-0.0000 ( 2714 PWs) bands (ev): -48.4658 -48.4658 -27.2562 -27.2541 -26.7565 -26.7543 -26.7043 -26.7042 -18.3565 -18.3565 -17.3612 -17.3612 -17.2923 -17.2917 -0.7732 -0.7676 -0.2341 -0.2327 -0.1299 -0.1167 0.1556 0.1663 0.4595 0.4695 1.0923 1.0989 1.6289 1.6337 1.8839 1.8920 2.2341 2.2380 4.3950 4.4034 4.4841 4.5020 4.5882 4.5920 5.0925 5.1017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1679 0.1667 ( 2705 PWs) bands (ev): -48.4656 -48.4656 -27.2578 -27.2549 -26.7583 -26.7553 -26.7070 -26.7041 -18.3215 -18.3213 -17.4032 -17.4028 -17.2843 -17.2836 -0.8054 -0.8010 -0.3604 -0.3421 -0.0626 -0.0475 0.0684 0.0803 0.6229 0.6255 1.1072 1.1088 1.5956 1.6048 1.9168 1.9321 2.1895 2.1963 4.3665 4.3792 4.4906 4.5107 4.6041 4.6143 5.0964 5.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1679 0.3334 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2604 -27.2574 -26.7615 -26.7583 -26.7090 -26.7063 -18.2412 -18.2408 -17.4908 -17.4907 -17.2741 -17.2735 -0.8230 -0.8190 -0.4960 -0.4824 -0.1464 -0.1355 0.0294 0.0490 0.8083 0.8207 1.2149 1.2238 1.4978 1.4997 2.0010 2.0180 2.1330 2.1466 4.3567 4.3680 4.4786 4.4978 4.6514 4.6626 4.9554 4.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1679-0.5000 ( 2706 PWs) bands (ev): -48.4649 -48.4649 -27.2614 -27.2591 -26.7631 -26.7603 -26.7086 -26.7083 -18.1932 -18.1930 -17.5414 -17.5414 -17.2700 -17.2694 -0.7894 -0.7864 -0.5846 -0.5785 -0.1746 -0.1739 -0.0147 -0.0108 0.8811 0.8961 1.3693 1.3754 1.3826 1.3846 2.0517 2.0590 2.1064 2.1178 4.4162 4.4193 4.4307 4.4401 4.7024 4.7162 4.8523 4.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1679-0.3334 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2604 -27.2574 -26.7615 -26.7583 -26.7090 -26.7063 -18.2412 -18.2408 -17.4908 -17.4907 -17.2741 -17.2735 -0.8230 -0.8190 -0.4960 -0.4824 -0.1464 -0.1355 0.0294 0.0490 0.8083 0.8207 1.2149 1.2238 1.4978 1.4997 2.0009 2.0180 2.1330 2.1466 4.3567 4.3680 4.4786 4.4978 4.6514 4.6626 4.9554 4.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1679-0.1667 ( 2705 PWs) bands (ev): -48.4656 -48.4656 -27.2578 -27.2549 -26.7583 -26.7553 -26.7070 -26.7041 -18.3215 -18.3213 -17.4032 -17.4028 -17.2843 -17.2836 -0.8054 -0.8010 -0.3604 -0.3421 -0.0626 -0.0475 0.0684 0.0802 0.6229 0.6255 1.1072 1.1088 1.5955 1.6048 1.9168 1.9321 2.1895 2.1963 4.3665 4.3792 4.4906 4.5107 4.6041 4.6143 5.0964 5.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0025-0.0025 ( 2713 PWs) bands (ev): -48.4656 -48.4656 -27.2575 -27.2556 -26.7585 -26.7567 -26.7061 -26.7035 -18.2992 -18.2992 -17.4860 -17.4854 -17.2242 -17.2239 -0.8060 -0.8021 -0.1993 -0.1897 -0.0313 -0.0221 0.0185 0.0275 0.4594 0.4636 1.2098 1.2190 1.4910 1.5034 1.9945 2.0094 2.0569 2.0681 4.3940 4.4040 4.4369 4.4500 4.5923 4.6024 5.0925 5.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0025 0.1642 ( 2700 PWs) bands (ev): -48.4654 -48.4654 -27.2594 -27.2561 -26.7603 -26.7574 -26.7089 -26.7033 -18.2665 -18.2662 -17.5214 -17.5206 -17.2190 -17.2187 -0.9311 -0.9279 -0.3404 -0.3245 -0.0311 -0.0116 0.0499 0.0643 0.5921 0.6041 1.2537 1.2649 1.5841 1.5931 1.8524 1.8711 2.2099 2.2253 4.3850 4.3948 4.4582 4.4713 4.6119 4.6200 4.9933 5.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0025 0.3309 ( 2699 PWs) bands (ev): -48.4649 -48.4649 -27.2619 -27.2585 -26.7633 -26.7602 -26.7111 -26.7055 -18.1955 -18.1950 -17.5605 -17.5599 -17.2474 -17.2470 -1.0274 -1.0249 -0.4096 -0.3936 -0.0919 -0.0805 -0.0222 -0.0160 0.7101 0.7243 1.3944 1.4126 1.5899 1.5942 1.8345 1.8560 2.3105 2.3253 4.4013 4.4090 4.4915 4.5070 4.6119 4.6240 4.8757 4.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0025-0.5025 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2624 -27.2605 -26.7643 -26.7624 -26.7106 -26.7078 -18.1574 -18.1571 -17.5628 -17.5625 -17.2821 -17.2818 -0.9955 -0.9928 -0.4021 -0.3889 -0.2243 -0.2088 -0.0341 -0.0189 0.7200 0.7294 1.4386 1.4552 1.5658 1.5702 1.8620 1.8758 2.3425 2.3505 4.4030 4.4112 4.4918 4.5079 4.6661 4.6843 4.8227 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0025-0.3358 ( 2690 PWs) bands (ev): -48.4649 -48.4649 -27.2612 -27.2591 -26.7627 -26.7606 -26.7086 -26.7082 -18.2009 -18.2009 -17.5046 -17.5046 -17.2993 -17.2987 -0.8740 -0.8677 -0.3707 -0.3657 -0.2877 -0.2727 0.0951 0.1097 0.6921 0.7009 1.2772 1.2878 1.4962 1.5030 1.8501 1.8630 2.3412 2.3428 4.3392 4.3473 4.4891 4.5094 4.6845 4.6881 4.8959 4.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0025-0.1691 ( 2703 PWs) bands (ev): -48.4654 -48.4654 -27.2588 -27.2567 -26.7599 -26.7577 -26.7064 -26.7060 -18.2701 -18.2700 -17.4696 -17.4694 -17.2687 -17.2682 -0.7759 -0.7690 -0.3208 -0.3144 -0.1535 -0.1350 0.1231 0.1392 0.5735 0.5862 1.1619 1.1735 1.4686 1.4774 1.8439 1.8571 2.2446 2.2510 4.3441 4.3532 4.4608 4.4787 4.6313 4.6410 5.0292 5.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1642-0.0037 ( 2700 PWs) bands (ev): -48.4654 -48.4654 -27.2594 -27.2561 -26.7603 -26.7574 -26.7089 -26.7033 -18.2665 -18.2662 -17.5214 -17.5206 -17.2190 -17.2187 -0.9311 -0.9279 -0.3404 -0.3245 -0.0311 -0.0116 0.0499 0.0643 0.5921 0.6041 1.2538 1.2649 1.5841 1.5931 1.8524 1.8711 2.2099 2.2253 4.3850 4.3948 4.4582 4.4713 4.6119 4.6200 4.9933 5.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1642 0.1630 ( 2700 PWs) bands (ev): -48.4651 -48.4651 -27.2612 -27.2567 -26.7618 -26.7583 -26.7117 -26.7030 -18.2266 -18.2264 -17.5607 -17.5593 -17.2182 -17.2181 -1.0196 -1.0137 -0.3970 -0.3796 -0.1053 -0.0870 0.2556 0.2755 0.5703 0.5911 1.2275 1.2454 1.5586 1.5622 1.7750 1.8034 2.3738 2.3886 4.3957 4.3979 4.4309 4.4529 4.6071 4.6115 4.9856 4.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1642 0.3297 ( 2696 PWs) bands (ev): -48.4647 -48.4647 -27.2636 -27.2591 -26.7646 -26.7610 -26.7141 -26.7053 -18.1500 -18.1496 -17.5933 -17.5919 -17.2600 -17.2599 -1.0674 -1.0619 -0.4492 -0.4321 -0.1576 -0.1396 0.2147 0.2240 0.5991 0.6071 1.3257 1.3395 1.4994 1.5089 1.8400 1.8662 2.4295 2.4410 4.4115 4.4148 4.4483 4.4726 4.6337 4.6403 4.9371 4.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1642-0.5037 ( 2694 PWs) bands (ev): -48.4645 -48.4645 -27.2642 -27.2609 -26.7656 -26.7630 -26.7137 -26.7077 -18.1169 -18.1164 -17.5755 -17.5746 -17.3102 -17.3099 -1.0118 -1.0080 -0.4609 -0.4456 -0.1783 -0.1627 -0.0327 -0.0230 0.7491 0.7543 1.3224 1.3339 1.6028 1.6158 1.8340 1.8507 2.3843 2.3883 4.4146 4.4241 4.5077 4.5257 4.6916 4.6965 4.8852 4.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1642-0.3370 ( 2703 PWs) bands (ev): -48.4647 -48.4647 -27.2627 -27.2599 -26.7641 -26.7612 -26.7115 -26.7084 -18.1699 -18.1695 -17.5050 -17.5048 -17.3291 -17.3283 -0.8643 -0.8582 -0.5308 -0.5180 -0.2245 -0.2120 -0.0346 -0.0184 0.8737 0.8815 1.2825 1.2942 1.5374 1.5476 1.8606 1.8722 2.2999 2.3048 4.3689 4.3797 4.5203 4.5413 4.6638 4.6748 4.9322 4.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1642-0.1704 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2604 -27.2574 -26.7615 -26.7583 -26.7090 -26.7063 -18.2412 -18.2408 -17.4908 -17.4906 -17.2742 -17.2735 -0.8230 -0.8190 -0.4960 -0.4824 -0.1464 -0.1355 0.0294 0.0490 0.8083 0.8207 1.2149 1.2238 1.4978 1.4997 2.0009 2.0180 2.1330 2.1466 4.3567 4.3680 4.4786 4.4978 4.6514 4.6626 4.9554 4.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3309-0.0049 ( 2699 PWs) bands (ev): -48.4649 -48.4649 -27.2619 -27.2585 -26.7633 -26.7602 -26.7111 -26.7055 -18.1955 -18.1951 -17.5605 -17.5599 -17.2474 -17.2470 -1.0274 -1.0249 -0.4096 -0.3936 -0.0919 -0.0805 -0.0223 -0.0160 0.7101 0.7243 1.3945 1.4126 1.5899 1.5942 1.8345 1.8560 2.3105 2.3253 4.4013 4.4090 4.4915 4.5070 4.6119 4.6240 4.8757 4.8905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3309 0.1618 ( 2696 PWs) bands (ev): -48.4647 -48.4647 -27.2636 -27.2591 -26.7646 -26.7610 -26.7141 -26.7053 -18.1500 -18.1496 -17.5933 -17.5919 -17.2600 -17.2599 -1.0674 -1.0619 -0.4492 -0.4321 -0.1576 -0.1396 0.2147 0.2240 0.5991 0.6070 1.3257 1.3395 1.4994 1.5089 1.8400 1.8662 2.4295 2.4410 4.4115 4.4148 4.4483 4.4726 4.6337 4.6403 4.9371 4.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3309 0.3284 ( 2692 PWs) bands (ev): -48.4643 -48.4643 -27.2659 -27.2614 -26.7670 -26.7634 -26.7166 -26.7078 -18.0665 -18.0665 -17.6163 -17.6145 -17.3195 -17.3193 -1.0540 -1.0477 -0.4957 -0.4780 -0.2258 -0.2086 0.0364 0.0387 0.7972 0.8007 1.3223 1.3298 1.4689 1.4802 1.8832 1.9086 2.4332 2.4403 4.4577 4.4584 4.4686 4.4959 4.6697 4.6713 4.9889 5.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3309-0.5049 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2664 -27.2631 -26.7678 -26.7651 -26.7164 -26.7103 -18.0359 -18.0354 -17.5835 -17.5824 -17.3821 -17.3816 -0.9739 -0.9697 -0.5222 -0.5070 -0.2589 -0.2488 -0.2332 -0.2263 1.0251 1.0345 1.2692 1.2739 1.6176 1.6363 1.8897 1.9061 2.3274 2.3280 4.4795 4.4899 4.5540 4.5755 4.7081 4.7105 4.9668 4.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3309-0.3383 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2650 -27.2621 -26.7666 -26.7635 -26.7140 -26.7110 -18.0982 -18.0976 -17.5153 -17.5150 -17.3884 -17.3872 -0.8316 -0.8272 -0.6088 -0.5961 -0.4202 -0.4153 -0.1528 -0.1392 1.1402 1.1534 1.3675 1.3694 1.5706 1.5839 1.9265 1.9350 2.2032 2.2124 4.4514 4.4629 4.5839 4.6002 4.6311 4.6465 4.9688 4.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3309-0.1716 ( 2699 PWs) bands (ev): -48.4647 -48.4647 -27.2628 -27.2598 -26.7643 -26.7609 -26.7113 -26.7086 -18.1725 -18.1719 -17.5280 -17.5276 -17.3023 -17.3014 -0.8900 -0.8891 -0.5485 -0.5356 -0.3241 -0.3201 -0.0521 -0.0338 1.0257 1.0450 1.3524 1.3719 1.5433 1.5511 2.0322 2.0409 2.1239 2.1377 4.4166 4.4277 4.5169 4.5290 4.6177 4.6358 4.8982 4.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5025 0.0012 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2624 -27.2605 -26.7643 -26.7624 -26.7106 -26.7078 -18.1575 -18.1571 -17.5627 -17.5625 -17.2822 -17.2818 -0.9955 -0.9928 -0.4021 -0.3889 -0.2243 -0.2088 -0.0340 -0.0189 0.7200 0.7294 1.4386 1.4552 1.5658 1.5702 1.8620 1.8758 2.3425 2.3505 4.4029 4.4112 4.4918 4.5079 4.6661 4.6843 4.8227 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5025 0.1679 ( 2694 PWs) bands (ev): -48.4645 -48.4645 -27.2642 -27.2609 -26.7656 -26.7630 -26.7137 -26.7077 -18.1169 -18.1164 -17.5755 -17.5746 -17.3102 -17.3099 -1.0118 -1.0080 -0.4609 -0.4456 -0.1783 -0.1627 -0.0327 -0.0230 0.7490 0.7542 1.3224 1.3339 1.6029 1.6158 1.8340 1.8507 2.3843 2.3883 4.4146 4.4241 4.5077 4.5257 4.6916 4.6965 4.8852 4.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5025 0.3346 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2664 -27.2631 -26.7678 -26.7651 -26.7164 -26.7103 -18.0359 -18.0354 -17.5835 -17.5824 -17.3821 -17.3816 -0.9739 -0.9697 -0.5222 -0.5069 -0.2589 -0.2488 -0.2332 -0.2263 1.0251 1.0345 1.2692 1.2739 1.6176 1.6363 1.8897 1.9061 2.3274 2.3280 4.4795 4.4899 4.5540 4.5755 4.7081 4.7105 4.9668 4.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5025-0.4988 ( 2688 PWs) bands (ev): -48.4638 -48.4638 -27.2669 -27.2649 -26.7687 -26.7668 -26.7160 -26.7129 -17.9979 -17.9974 -17.5623 -17.5611 -17.4405 -17.4398 -0.8698 -0.8673 -0.5879 -0.5824 -0.4238 -0.4205 -0.3274 -0.3209 1.2104 1.2302 1.3656 1.3848 1.6203 1.6399 1.9601 1.9657 2.1787 2.1841 4.5400 4.5422 4.6176 4.6307 4.7264 4.7360 4.9434 4.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5025-0.3321 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2658 -27.2636 -26.7677 -26.7651 -26.7135 -26.7134 -18.0550 -18.0546 -17.5323 -17.5323 -17.4130 -17.4120 -0.7582 -0.7561 -0.6530 -0.6486 -0.5370 -0.5357 -0.2285 -0.2244 1.2504 1.2687 1.4891 1.4946 1.5142 1.5191 2.0362 2.0429 2.0939 2.1040 4.5153 4.5210 4.5656 4.5756 4.6899 4.7069 4.9103 4.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5025-0.1654 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2614 -26.7656 -26.7629 -26.7110 -26.7107 -18.1306 -18.1304 -17.5467 -17.5462 -17.3242 -17.3234 -0.8835 -0.8812 -0.5702 -0.5637 -0.3494 -0.3399 -0.1217 -0.1114 1.0224 1.0374 1.4106 1.4219 1.5629 1.5692 1.9777 1.9896 2.2242 2.2353 4.4385 4.4503 4.4962 4.5151 4.6746 4.6965 4.8271 4.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3358 0.0000 ( 2690 PWs) bands (ev): -48.4649 -48.4649 -27.2612 -27.2591 -26.7627 -26.7606 -26.7086 -26.7082 -18.2009 -18.2009 -17.5046 -17.5046 -17.2993 -17.2987 -0.8740 -0.8677 -0.3707 -0.3657 -0.2877 -0.2726 0.0951 0.1097 0.6921 0.7009 1.2772 1.2878 1.4963 1.5030 1.8501 1.8630 2.3412 2.3428 4.3392 4.3473 4.4891 4.5094 4.6845 4.6881 4.8959 4.9073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3358 0.1667 ( 2703 PWs) bands (ev): -48.4647 -48.4647 -27.2627 -27.2599 -26.7641 -26.7612 -26.7115 -26.7084 -18.1700 -18.1695 -17.5049 -17.5048 -17.3291 -17.3283 -0.8643 -0.8582 -0.5308 -0.5180 -0.2245 -0.2120 -0.0346 -0.0184 0.8737 0.8815 1.2825 1.2942 1.5374 1.5476 1.8606 1.8722 2.2999 2.3048 4.3689 4.3797 4.5203 4.5413 4.6638 4.6748 4.9322 4.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3358 0.3334 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2650 -27.2621 -26.7666 -26.7635 -26.7140 -26.7110 -18.0982 -18.0976 -17.5153 -17.5150 -17.3884 -17.3872 -0.8316 -0.8272 -0.6088 -0.5961 -0.4202 -0.4153 -0.1528 -0.1393 1.1402 1.1534 1.3675 1.3694 1.5706 1.5839 1.9265 1.9350 2.2032 2.2124 4.4514 4.4629 4.5839 4.6002 4.6311 4.6465 4.9688 4.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3358-0.5000 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2658 -27.2636 -26.7677 -26.7651 -26.7135 -26.7134 -18.0550 -18.0546 -17.5323 -17.5323 -17.4130 -17.4119 -0.7583 -0.7561 -0.6530 -0.6486 -0.5370 -0.5357 -0.2286 -0.2244 1.2504 1.2687 1.4891 1.4946 1.5142 1.5191 2.0362 2.0429 2.0939 2.1040 4.5153 4.5210 4.5656 4.5756 4.6899 4.7069 4.9103 4.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3358-0.3334 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2650 -27.2621 -26.7666 -26.7635 -26.7140 -26.7110 -18.0982 -18.0976 -17.5153 -17.5150 -17.3884 -17.3872 -0.8316 -0.8272 -0.6088 -0.5961 -0.4202 -0.4153 -0.1528 -0.1393 1.1402 1.1534 1.3675 1.3694 1.5706 1.5839 1.9265 1.9350 2.2032 2.2124 4.4514 4.4629 4.5839 4.6002 4.6311 4.6465 4.9688 4.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3358-0.1667 ( 2703 PWs) bands (ev): -48.4647 -48.4647 -27.2627 -27.2599 -26.7641 -26.7612 -26.7115 -26.7084 -18.1700 -18.1695 -17.5049 -17.5048 -17.3291 -17.3283 -0.8643 -0.8582 -0.5308 -0.5180 -0.2245 -0.2120 -0.0346 -0.0184 0.8737 0.8815 1.2825 1.2942 1.5374 1.5476 1.8606 1.8722 2.2999 2.3048 4.3689 4.3797 4.5203 4.5413 4.6638 4.6748 4.9322 4.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1691-0.0012 ( 2703 PWs) bands (ev): -48.4654 -48.4654 -27.2588 -27.2567 -26.7599 -26.7577 -26.7064 -26.7060 -18.2701 -18.2700 -17.4696 -17.4694 -17.2687 -17.2682 -0.7759 -0.7690 -0.3209 -0.3145 -0.1535 -0.1350 0.1231 0.1392 0.5735 0.5862 1.1619 1.1735 1.4686 1.4774 1.8439 1.8571 2.2446 2.2510 4.3441 4.3532 4.4608 4.4787 4.6313 4.6410 5.0292 5.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1691 0.1654 ( 2706 PWs) bands (ev): -48.4651 -48.4651 -27.2604 -27.2574 -26.7615 -26.7583 -26.7090 -26.7063 -18.2412 -18.2408 -17.4908 -17.4906 -17.2742 -17.2735 -0.8230 -0.8190 -0.4960 -0.4824 -0.1464 -0.1355 0.0294 0.0490 0.8083 0.8207 1.2149 1.2238 1.4978 1.4997 2.0010 2.0180 2.1330 2.1466 4.3567 4.3680 4.4786 4.4978 4.6514 4.6626 4.9554 4.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1691 0.3321 ( 2699 PWs) bands (ev): -48.4647 -48.4647 -27.2628 -27.2598 -26.7643 -26.7609 -26.7113 -26.7086 -18.1725 -18.1719 -17.5281 -17.5277 -17.3022 -17.3014 -0.8900 -0.8891 -0.5485 -0.5356 -0.3241 -0.3202 -0.0521 -0.0338 1.0257 1.0450 1.3524 1.3719 1.5433 1.5511 2.0322 2.0409 2.1239 2.1377 4.4166 4.4277 4.5169 4.5290 4.6177 4.6358 4.8982 4.9178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1691-0.5013 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2614 -26.7656 -26.7629 -26.7110 -26.7107 -18.1306 -18.1304 -17.5467 -17.5462 -17.3242 -17.3234 -0.8835 -0.8812 -0.5702 -0.5637 -0.3494 -0.3399 -0.1217 -0.1114 1.0225 1.0374 1.4106 1.4219 1.5629 1.5692 1.9777 1.9896 2.2242 2.2353 4.4385 4.4503 4.4962 4.5151 4.6746 4.6965 4.8271 4.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1691-0.3346 ( 2703 PWs) bands (ev): -48.4647 -48.4647 -27.2627 -27.2599 -26.7641 -26.7612 -26.7115 -26.7084 -18.1699 -18.1695 -17.5050 -17.5048 -17.3291 -17.3283 -0.8643 -0.8582 -0.5308 -0.5180 -0.2245 -0.2120 -0.0346 -0.0184 0.8737 0.8815 1.2825 1.2942 1.5374 1.5476 1.8606 1.8722 2.2999 2.3048 4.3689 4.3797 4.5203 4.5413 4.6638 4.6748 4.9322 4.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1691-0.1679 ( 2697 PWs) bands (ev): -48.4651 -48.4651 -27.2603 -27.2575 -26.7613 -26.7586 -26.7093 -26.7060 -18.2388 -18.2383 -17.4677 -17.4676 -17.3011 -17.3004 -0.8160 -0.8093 -0.3933 -0.3755 -0.0984 -0.0940 0.0526 0.0739 0.6710 0.6798 1.1771 1.1928 1.4991 1.5130 1.7399 1.7542 2.3084 2.3097 4.3419 4.3540 4.4904 4.5084 4.6259 4.6390 5.0753 5.0909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0037 0.0037 ( 2714 PWs) bands (ev): -48.4654 -48.4654 -27.2580 -27.2580 -26.7596 -26.7596 -26.7055 -26.7055 -18.2424 -18.2424 -17.5478 -17.5478 -17.2184 -17.2184 -0.7718 -0.7718 -0.2060 -0.2060 -0.0928 -0.0928 0.0558 0.0558 0.4764 0.4764 1.3226 1.3226 1.3401 1.3401 1.9901 1.9901 2.0218 2.0218 4.3566 4.3566 4.4110 4.4110 4.6875 4.6875 5.0338 5.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0037 0.1704 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2582 -26.7617 -26.7598 -26.7084 -26.7055 -18.2162 -18.2159 -17.5506 -17.5504 -17.2400 -17.2397 -0.8566 -0.8532 -0.3542 -0.3440 -0.1091 -0.0938 0.0655 0.0859 0.6051 0.6196 1.3182 1.3366 1.4156 1.4243 1.8252 1.8410 2.2251 2.2361 4.3759 4.3877 4.4185 4.4334 4.6914 4.6993 4.9522 4.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0037 0.3370 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2624 -27.2605 -26.7643 -26.7624 -26.7106 -26.7078 -18.1574 -18.1571 -17.5628 -17.5625 -17.2821 -17.2818 -0.9955 -0.9928 -0.4021 -0.3889 -0.2243 -0.2088 -0.0341 -0.0189 0.7200 0.7294 1.4386 1.4552 1.5658 1.5702 1.8620 1.8758 2.3425 2.3505 4.4029 4.4112 4.4918 4.5079 4.6661 4.6843 4.8227 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0037-0.4963 ( 2700 PWs) bands (ev): -48.4645 -48.4645 -27.2627 -27.2627 -26.7649 -26.7649 -26.7101 -26.7101 -18.1238 -18.1238 -17.5740 -17.5740 -17.3020 -17.3020 -1.0486 -1.0486 -0.3569 -0.3569 -0.2772 -0.2772 -0.1417 -0.1417 0.7198 0.7198 1.5417 1.5417 1.6620 1.6620 1.9326 1.9326 2.3620 2.3620 4.4226 4.4226 4.5072 4.5072 4.7249 4.7249 4.7483 4.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1704 0.0025 ( 2710 PWs) bands (ev): -48.4651 -48.4651 -27.2601 -27.2582 -26.7617 -26.7598 -26.7084 -26.7055 -18.2162 -18.2159 -17.5506 -17.5504 -17.2400 -17.2397 -0.8566 -0.8532 -0.3542 -0.3440 -0.1091 -0.0938 0.0655 0.0859 0.6051 0.6196 1.3182 1.3366 1.4156 1.4243 1.8252 1.8410 2.2252 2.2361 4.3759 4.3877 4.4185 4.4334 4.6914 4.6993 4.9522 4.9558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1704 0.1691 ( 2708 PWs) bands (ev): -48.4649 -48.4649 -27.2619 -27.2587 -26.7631 -26.7606 -26.7114 -26.7053 -18.1823 -18.1818 -17.5626 -17.5620 -17.2609 -17.2607 -0.9538 -0.9495 -0.3678 -0.3509 -0.0489 -0.0343 0.0762 0.0971 0.5894 0.6050 1.2523 1.2775 1.5103 1.5237 1.7109 1.7312 2.3528 2.3607 4.3727 4.3847 4.4458 4.4614 4.6925 4.6955 4.9793 4.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1704 0.3358 ( 2694 PWs) bands (ev): -48.4645 -48.4645 -27.2642 -27.2609 -26.7656 -26.7630 -26.7137 -26.7077 -18.1169 -18.1164 -17.5755 -17.5746 -17.3102 -17.3099 -1.0118 -1.0080 -0.4609 -0.4456 -0.1783 -0.1627 -0.0327 -0.0230 0.7491 0.7543 1.3224 1.3339 1.6029 1.6158 1.8340 1.8507 2.3843 2.3883 4.4146 4.4241 4.5077 4.5257 4.6916 4.6965 4.8852 4.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1704-0.4976 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2647 -27.2628 -26.7667 -26.7648 -26.7133 -26.7102 -18.0869 -18.0865 -17.5716 -17.5707 -17.3421 -17.3416 -0.9810 -0.9793 -0.4915 -0.4821 -0.3274 -0.3142 -0.1951 -0.1877 0.9144 0.9224 1.4686 1.4766 1.6479 1.6595 1.9364 1.9445 2.3104 2.3133 4.4595 4.4634 4.5415 4.5464 4.7202 4.7344 4.7841 4.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1704-0.3309 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2614 -26.7656 -26.7629 -26.7110 -26.7107 -18.1306 -18.1304 -17.5467 -17.5462 -17.3242 -17.3234 -0.8835 -0.8812 -0.5702 -0.5637 -0.3494 -0.3399 -0.1217 -0.1114 1.0225 1.0374 1.4106 1.4219 1.5629 1.5692 1.9777 1.9896 2.2242 2.2353 4.4385 4.4503 4.4962 4.5151 4.6746 4.6965 4.8271 4.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1704-0.1642 ( 2706 PWs) bands (ev): -48.4649 -48.4649 -27.2614 -27.2591 -26.7631 -26.7603 -26.7086 -26.7083 -18.1932 -18.1930 -17.5414 -17.5414 -17.2700 -17.2695 -0.7894 -0.7864 -0.5846 -0.5785 -0.1746 -0.1739 -0.0147 -0.0108 0.8811 0.8961 1.3693 1.3754 1.3826 1.3846 2.0517 2.0590 2.1064 2.1178 4.4162 4.4193 4.4307 4.4401 4.7024 4.7162 4.8523 4.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.0012 ( 2692 PWs) bands (ev): -48.4647 -48.4647 -27.2624 -27.2605 -26.7643 -26.7624 -26.7106 -26.7078 -18.1575 -18.1571 -17.5627 -17.5625 -17.2822 -17.2818 -0.9955 -0.9928 -0.4022 -0.3889 -0.2243 -0.2088 -0.0340 -0.0189 0.7200 0.7294 1.4386 1.4552 1.5658 1.5702 1.8620 1.8758 2.3425 2.3505 4.4029 4.4112 4.4918 4.5079 4.6661 4.6843 4.8227 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.1679 ( 2694 PWs) bands (ev): -48.4645 -48.4645 -27.2642 -27.2609 -26.7656 -26.7630 -26.7137 -26.7077 -18.1169 -18.1164 -17.5755 -17.5746 -17.3102 -17.3099 -1.0118 -1.0080 -0.4609 -0.4456 -0.1783 -0.1627 -0.0327 -0.0230 0.7491 0.7542 1.3224 1.3339 1.6029 1.6158 1.8340 1.8507 2.3843 2.3883 4.4146 4.4241 4.5077 4.5257 4.6916 4.6965 4.8852 4.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371 0.3346 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2664 -27.2631 -26.7678 -26.7651 -26.7164 -26.7103 -18.0359 -18.0354 -17.5835 -17.5824 -17.3821 -17.3816 -0.9739 -0.9697 -0.5222 -0.5070 -0.2589 -0.2488 -0.2332 -0.2263 1.0251 1.0345 1.2692 1.2739 1.6176 1.6363 1.8897 1.9061 2.3274 2.3280 4.4795 4.4899 4.5540 4.5755 4.7081 4.7105 4.9668 4.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.4988 ( 2688 PWs) bands (ev): -48.4638 -48.4638 -27.2669 -27.2649 -26.7687 -26.7668 -26.7160 -26.7129 -17.9979 -17.9974 -17.5623 -17.5611 -17.4405 -17.4398 -0.8698 -0.8673 -0.5879 -0.5824 -0.4238 -0.4205 -0.3274 -0.3209 1.2104 1.2302 1.3656 1.3848 1.6203 1.6399 1.9601 1.9657 2.1787 2.1841 4.5400 4.5422 4.6176 4.6307 4.7264 4.7360 4.9434 4.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3371-0.3321 ( 2690 PWs) bands (ev): -48.4641 -48.4641 -27.2658 -27.2636 -26.7677 -26.7651 -26.7135 -26.7134 -18.0550 -18.0546 -17.5323 -17.5323 -17.4130 -17.4119 -0.7583 -0.7561 -0.6530 -0.6486 -0.5370 -0.5357 -0.2285 -0.2244 1.2504 1.2687 1.4891 1.4946 1.5142 1.5191 2.0362 2.0429 2.0939 2.1040 4.5153 4.5210 4.5656 4.5756 4.6899 4.7069 4.9103 4.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3371-0.1654 ( 2696 PWs) bands (ev): -48.4645 -48.4645 -27.2636 -27.2614 -26.7656 -26.7629 -26.7110 -26.7107 -18.1306 -18.1304 -17.5467 -17.5462 -17.3242 -17.3234 -0.8835 -0.8812 -0.5702 -0.5637 -0.3494 -0.3399 -0.1217 -0.1114 1.0224 1.0374 1.4106 1.4219 1.5629 1.5692 1.9777 1.9896 2.2242 2.2353 4.4385 4.4503 4.4962 4.5151 4.6746 4.6965 4.8271 4.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4963 0.0074 ( 2700 PWs) bands (ev): -48.4645 -48.4645 -27.2627 -27.2627 -26.7649 -26.7649 -26.7101 -26.7101 -18.1238 -18.1238 -17.5739 -17.5739 -17.3020 -17.3020 -1.0486 -1.0486 -0.3569 -0.3569 -0.2772 -0.2772 -0.1417 -0.1417 0.7198 0.7198 1.5417 1.5417 1.6620 1.6620 1.9326 1.9326 2.3620 2.3620 4.4226 4.4226 4.5072 4.5072 4.7249 4.7249 4.7483 4.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4963 0.1740 ( 2700 PWs) bands (ev): -48.4643 -48.4643 -27.2647 -27.2628 -26.7667 -26.7648 -26.7133 -26.7102 -18.0869 -18.0865 -17.5716 -17.5706 -17.3421 -17.3416 -0.9810 -0.9793 -0.4915 -0.4821 -0.3274 -0.3142 -0.1951 -0.1877 0.9144 0.9224 1.4686 1.4766 1.6479 1.6595 1.9364 1.9445 2.3104 2.3133 4.4595 4.4634 4.5415 4.5464 4.7202 4.7344 4.7841 4.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4963 0.3407 ( 2688 PWs) bands (ev): -48.4638 -48.4638 -27.2669 -27.2649 -26.7687 -26.7668 -26.7160 -26.7129 -17.9979 -17.9974 -17.5623 -17.5610 -17.4405 -17.4398 -0.8698 -0.8673 -0.5879 -0.5824 -0.4238 -0.4205 -0.3274 -0.3209 1.2104 1.2302 1.3656 1.3848 1.6203 1.6399 1.9601 1.9657 2.1787 2.1841 4.5400 4.5422 4.6176 4.6307 4.7264 4.7360 4.9434 4.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4963-0.4927 ( 2668 PWs) bands (ev): -48.4636 -48.4636 -27.2669 -27.2669 -26.7690 -26.7690 -26.7154 -26.7154 -17.9401 -17.9401 -17.5301 -17.5301 -17.5292 -17.5292 -0.8039 -0.8039 -0.6754 -0.6754 -0.4062 -0.4062 -0.3887 -0.3887 1.1778 1.1778 1.5522 1.5522 1.5765 1.5765 2.0307 2.0307 2.0336 2.0336 4.5852 4.5852 4.7106 4.7106 4.7242 4.7242 5.0516 5.0516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.4723 ev ! total energy = -244.21393159 Ry Harris-Foulkes estimate = -244.21393159 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -117.43059080 Ry hartree contribution = 72.05174044 Ry xc contribution = -45.76913874 Ry ewald contribution = -153.06594249 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file ScF3.save init_run : 5.89s CPU 3.17s WALL ( 1 calls) electrons : 360.52s CPU 191.75s WALL ( 1 calls) Called by init_run: wfcinit : 5.08s CPU 2.71s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 308.18s CPU 163.39s WALL ( 21 calls) sum_band : 49.59s CPU 26.72s WALL ( 21 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.17s CPU 0.08s WALL ( 22 calls) newd : 2.43s CPU 1.44s WALL ( 22 calls) mix_rho : 0.12s CPU 0.07s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.43s WALL ( 4816 calls) cegterg : 301.50s CPU 159.92s WALL ( 2352 calls) Called by sum_band: sum_band:bec : 9.76s CPU 5.03s WALL ( 2352 calls) addusdens : 1.23s CPU 0.82s WALL ( 21 calls) Called by *egterg: h_psi : 177.57s CPU 96.64s WALL ( 8456 calls) s_psi : 6.62s CPU 3.40s WALL ( 8456 calls) g_psi : 0.28s CPU 0.14s WALL ( 5992 calls) cdiaghg : 99.57s CPU 50.76s WALL ( 8344 calls) cegterg:over : 7.42s CPU 3.76s WALL ( 5992 calls) cegterg:upda : 5.37s CPU 2.73s WALL ( 5992 calls) cegterg:last : 2.60s CPU 1.45s WALL ( 2426 calls) cdiaghg:chol : 5.10s CPU 2.63s WALL ( 8344 calls) cdiaghg:inve : 2.03s CPU 1.05s WALL ( 8344 calls) cdiaghg:para : 5.74s CPU 2.88s WALL ( 16688 calls) Called by h_psi: h_psi:vloc : 161.74s CPU 87.97s WALL ( 8456 calls) h_psi:vnl : 15.54s CPU 8.52s WALL ( 8456 calls) add_vuspsi : 8.76s CPU 4.74s WALL ( 8456 calls) General routines calbec : 9.31s CPU 5.05s WALL ( 10808 calls) fft : 0.52s CPU 0.27s WALL ( 666 calls) ffts : 0.06s CPU 0.04s WALL ( 172 calls) fftw : 184.76s CPU 100.54s WALL ( 1108020 calls) interpolate : 0.18s CPU 0.09s WALL ( 172 calls) Parallel routines fft_scatter : 79.54s CPU 43.26s WALL ( 1108858 calls) PWSCF : 6m11.18s CPU 3m21.96s WALL This run was terminated on: 3:14:49 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=