Program PWSCF v.5.1.1 starts on 9Oct2015 at 19:49:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 22 6 1158 498 81 Max 39 23 7 1162 512 86 Sum 1857 1059 323 55689 24203 4005 bravais-lattice index = 14 lattice parameter (alat) = 8.7252 a.u. unit-cell volume = 557.1973 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.725246 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.360629 celldm(5)= 0.360629 celldm(6)= 0.360629 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.360629 0.932709 0.000000 ) a(3) = ( 0.360629 0.247211 0.899352 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.386647 -0.294708 ) b(2) = ( 0.000000 1.072145 -0.294708 ) b(3) = ( 0.000000 0.000000 1.111912 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 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: E 1 -E -1 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 0.1853187), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3706373), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5559560), wk = 0.0046296 k( 5) = ( 0.0000000 0.1786909 -0.0491179), wk = 0.0092593 k( 6) = ( 0.0000000 0.1786909 0.1362007), wk = 0.0092593 k( 7) = ( 0.0000000 0.1786909 0.3215194), wk = 0.0092593 k( 8) = ( 0.0000000 0.1786909 -0.6050739), wk = 0.0092593 k( 9) = ( 0.0000000 0.1786909 -0.4197552), wk = 0.0092593 k( 10) = ( 0.0000000 0.1786909 -0.2344366), wk = 0.0092593 k( 11) = ( 0.0000000 0.3573818 -0.0982358), wk = 0.0092593 k( 12) = ( 0.0000000 0.3573818 0.0870828), wk = 0.0092593 k( 13) = ( 0.0000000 0.3573818 0.2724015), wk = 0.0092593 k( 14) = ( 0.0000000 0.3573818 -0.6541918), wk = 0.0092593 k( 15) = ( 0.0000000 0.3573818 -0.4688731), wk = 0.0092593 k( 16) = ( 0.0000000 0.3573818 -0.2835545), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5360727 0.1473538), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5360727 0.3326724), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5360727 0.5179911), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5360727 -0.4086022), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0644411 -0.0491179), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0644411 0.1362007), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0644411 0.3215194), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0644411 -0.6050739), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0644411 -0.4197552), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0644411 -0.2344366), wk = 0.0092593 k( 27) = ( 0.1666667 0.1142498 -0.0982358), wk = 0.0092593 k( 28) = ( 0.1666667 0.1142498 0.0870828), wk = 0.0092593 k( 29) = ( 0.1666667 0.1142498 0.2724015), wk = 0.0092593 k( 30) = ( 0.1666667 0.1142498 -0.6541918), wk = 0.0092593 k( 31) = ( 0.1666667 0.1142498 -0.4688731), wk = 0.0092593 k( 32) = ( 0.1666667 0.1142498 -0.2835545), wk = 0.0092593 k( 33) = ( 0.1666667 0.2929407 -0.1473538), wk = 0.0092593 k( 34) = ( 0.1666667 0.2929407 0.0379649), wk = 0.0092593 k( 35) = ( 0.1666667 0.2929407 0.2232835), wk = 0.0092593 k( 36) = ( 0.1666667 0.2929407 -0.7033097), wk = 0.0092593 k( 37) = ( 0.1666667 0.2929407 -0.5179911), wk = 0.0092593 k( 38) = ( 0.1666667 0.2929407 -0.3326724), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6005138 0.0982358), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6005138 0.2835545), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6005138 0.4688731), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6005138 -0.4577201), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6005138 -0.2724015), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6005138 -0.0870828), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4218229 0.0491179), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4218229 0.2344366), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4218229 0.4197552), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4218229 -0.5068380), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4218229 -0.3215194), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4218229 -0.1362007), wk = 0.0092593 k( 51) = ( 0.1666667 -0.2431320 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.2431320 0.1853187), wk = 0.0092593 k( 53) = ( 0.1666667 -0.2431320 0.3706373), wk = 0.0092593 k( 54) = ( 0.1666667 -0.2431320 -0.5559560), wk = 0.0092593 k( 55) = ( 0.1666667 -0.2431320 -0.3706373), wk = 0.0092593 k( 56) = ( 0.1666667 -0.2431320 -0.1853187), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1288822 -0.0982358), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1288822 0.0870828), wk = 0.0092593 k( 59) = ( 0.3333333 -0.1288822 0.2724015), wk = 0.0092593 k( 60) = ( 0.3333333 -0.1288822 -0.6541918), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1288822 -0.4688731), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1288822 -0.2835545), wk = 0.0092593 k( 63) = ( 0.3333333 0.0498087 -0.1473538), wk = 0.0092593 k( 64) = ( 0.3333333 0.0498087 0.0379649), wk = 0.0092593 k( 65) = ( 0.3333333 0.0498087 0.2232835), wk = 0.0092593 k( 66) = ( 0.3333333 0.0498087 -0.7033097), wk = 0.0092593 k( 67) = ( 0.3333333 0.0498087 -0.5179911), wk = 0.0092593 k( 68) = ( 0.3333333 0.0498087 -0.3326724), wk = 0.0092593 k( 69) = ( 0.3333333 0.2284996 -0.1964717), wk = 0.0092593 k( 70) = ( 0.3333333 0.2284996 -0.0111530), wk = 0.0092593 k( 71) = ( 0.3333333 0.2284996 0.1741656), wk = 0.0092593 k( 72) = ( 0.3333333 0.2284996 -0.7524276), wk = 0.0092593 k( 73) = ( 0.3333333 0.2284996 -0.5671090), wk = 0.0092593 k( 74) = ( 0.3333333 0.2284996 -0.3817903), wk = 0.0092593 k( 75) = ( 0.3333333 -0.6649549 0.0491179), wk = 0.0092593 k( 76) = ( 0.3333333 -0.6649549 0.2344366), wk = 0.0092593 k( 77) = ( 0.3333333 -0.6649549 0.4197552), wk = 0.0092593 k( 78) = ( 0.3333333 -0.6649549 -0.5068380), wk = 0.0092593 k( 79) = ( 0.3333333 -0.6649549 -0.3215194), wk = 0.0092593 k( 80) = ( 0.3333333 -0.6649549 -0.1362007), wk = 0.0092593 k( 81) = ( 0.3333333 -0.4862640 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.4862640 0.1853187), wk = 0.0092593 k( 83) = ( 0.3333333 -0.4862640 0.3706373), wk = 0.0092593 k( 84) = ( 0.3333333 -0.4862640 -0.5559560), wk = 0.0092593 k( 85) = ( 0.3333333 -0.4862640 -0.3706373), wk = 0.0092593 k( 86) = ( 0.3333333 -0.4862640 -0.1853187), wk = 0.0092593 k( 87) = ( 0.3333333 -0.3075731 -0.0491179), wk = 0.0092593 k( 88) = ( 0.3333333 -0.3075731 0.1362007), wk = 0.0092593 k( 89) = ( 0.3333333 -0.3075731 0.3215194), wk = 0.0092593 k( 90) = ( 0.3333333 -0.3075731 -0.6050739), wk = 0.0092593 k( 91) = ( 0.3333333 -0.3075731 -0.4197552), wk = 0.0092593 k( 92) = ( 0.3333333 -0.3075731 -0.2344366), wk = 0.0092593 k( 93) = ( -0.5000000 0.1933233 0.1473538), wk = 0.0046296 k( 94) = ( -0.5000000 0.1933233 0.3326724), wk = 0.0092593 k( 95) = ( -0.5000000 0.1933233 0.5179911), wk = 0.0092593 k( 96) = ( -0.5000000 0.1933233 -0.4086022), wk = 0.0046296 k( 97) = ( -0.5000000 0.3720142 0.0982358), wk = 0.0092593 k( 98) = ( -0.5000000 0.3720142 0.2835545), wk = 0.0092593 k( 99) = ( -0.5000000 0.3720142 0.4688731), wk = 0.0092593 k( 100) = ( -0.5000000 0.3720142 -0.4577201), wk = 0.0092593 k( 101) = ( -0.5000000 0.3720142 -0.2724015), wk = 0.0092593 k( 102) = ( -0.5000000 0.3720142 -0.0870828), wk = 0.0092593 k( 103) = ( -0.5000000 0.5507051 0.0491179), wk = 0.0092593 k( 104) = ( -0.5000000 0.5507051 0.2344366), wk = 0.0092593 k( 105) = ( -0.5000000 0.5507051 0.4197552), wk = 0.0092593 k( 106) = ( -0.5000000 0.5507051 -0.5068380), wk = 0.0092593 k( 107) = ( -0.5000000 0.5507051 -0.3215194), wk = 0.0092593 k( 108) = ( -0.5000000 0.5507051 -0.1362007), wk = 0.0092593 k( 109) = ( -0.5000000 -0.3427494 0.2947075), wk = 0.0046296 k( 110) = ( -0.5000000 -0.3427494 0.4800262), wk = 0.0092593 k( 111) = ( -0.5000000 -0.3427494 0.6653448), wk = 0.0092593 k( 112) = ( -0.5000000 -0.3427494 -0.2612484), 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: 55689 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24203 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 134, 40) NL pseudopotentials 0.09 Mb ( 67, 91) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.01 Mb ( 978) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 134, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 91, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.98292, renormalised to 32.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 62.5 secs per-process dynamical memory: 49.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 92.8 secs total energy = -172.66851413 Ry Harris-Foulkes estimate = -173.08298911 Ry estimated scf accuracy < 1.01960518 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 2.6 total cpu time spent up to now is 106.3 secs total energy = -172.66117686 Ry Harris-Foulkes estimate = -172.75297665 Ry estimated scf accuracy < 0.18518662 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 5.4 total cpu time spent up to now is 133.5 secs total energy = -172.76505353 Ry Harris-Foulkes estimate = -172.82758939 Ry estimated scf accuracy < 0.14233870 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.2 total cpu time spent up to now is 144.3 secs total energy = -172.76522930 Ry Harris-Foulkes estimate = -172.77808836 Ry estimated scf accuracy < 0.02838710 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-05, avg # of iterations = 4.4 total cpu time spent up to now is 168.8 secs total energy = -172.79690646 Ry Harris-Foulkes estimate = -172.83571235 Ry estimated scf accuracy < 0.14970553 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-05, avg # of iterations = 2.6 total cpu time spent up to now is 181.7 secs total energy = -172.77384811 Ry Harris-Foulkes estimate = -172.80070875 Ry estimated scf accuracy < 0.06391414 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-05, avg # of iterations = 3.2 total cpu time spent up to now is 200.2 secs total energy = -172.79212338 Ry Harris-Foulkes estimate = -172.79211526 Ry estimated scf accuracy < 0.00053484 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 6.6 total cpu time spent up to now is 223.7 secs total energy = -172.79202536 Ry Harris-Foulkes estimate = -172.79224193 Ry estimated scf accuracy < 0.00075252 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 1.0 total cpu time spent up to now is 234.3 secs total energy = -172.79199930 Ry Harris-Foulkes estimate = -172.79205242 Ry estimated scf accuracy < 0.00028109 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 3.0 total cpu time spent up to now is 250.1 secs total energy = -172.79204237 Ry Harris-Foulkes estimate = -172.79204851 Ry estimated scf accuracy < 0.00005040 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 1.9 total cpu time spent up to now is 261.8 secs total energy = -172.79203378 Ry Harris-Foulkes estimate = -172.79204413 Ry estimated scf accuracy < 0.00003333 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.6 total cpu time spent up to now is 275.5 secs total energy = -172.79203611 Ry Harris-Foulkes estimate = -172.79203845 Ry estimated scf accuracy < 0.00000647 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 290.8 secs total energy = -172.79203754 Ry Harris-Foulkes estimate = -172.79203768 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.60E-10, avg # of iterations = 3.6 total cpu time spent up to now is 309.3 secs total energy = -172.79203768 Ry Harris-Foulkes estimate = -172.79203769 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-11, avg # of iterations = 3.3 total cpu time spent up to now is 327.9 secs total energy = -172.79203769 Ry Harris-Foulkes estimate = -172.79203769 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 1.0 total cpu time spent up to now is 338.6 secs total energy = -172.79203768 Ry Harris-Foulkes estimate = -172.79203769 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 351.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3045 PWs) bands (ev): -20.7428 -20.7428 -17.5769 -17.5769 -14.0089 -14.0089 -14.0060 -14.0060 -7.2600 -7.2600 -5.2929 -5.2929 -5.2226 -5.2226 -2.4037 -2.4037 -1.0322 -1.0322 -1.0253 -1.0253 -1.0219 -1.0219 3.0160 3.0160 3.0232 3.0232 3.3314 3.3314 3.3842 3.3842 5.3077 5.3077 9.0964 9.0964 10.4292 10.4292 11.1136 11.1136 11.1638 11.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1853 ( 3040 PWs) bands (ev): -20.7306 -20.7306 -17.5929 -17.5928 -14.0142 -14.0129 -14.0060 -14.0059 -7.3046 -7.2611 -5.3948 -5.3147 -5.2453 -5.2357 -2.2796 -2.2156 -1.1474 -1.1465 -0.9469 -0.9448 -0.9283 -0.9228 2.9906 2.9907 3.1009 3.1203 3.1669 3.1847 3.4010 3.4011 5.1551 5.1563 9.4356 9.4463 10.4742 10.5111 11.3001 11.3039 11.3486 11.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3706 ( 3040 PWs) bands (ev): -20.7058 -20.7058 -17.6253 -17.6252 -14.0257 -14.0246 -14.0035 -14.0035 -7.3491 -7.3071 -5.4909 -5.4200 -5.2940 -5.2826 -1.9474 -1.8762 -1.2570 -1.2565 -0.9003 -0.8782 -0.7588 -0.7586 2.7860 2.7970 2.9081 2.9084 3.3317 3.3434 3.4924 3.4932 4.8700 4.8713 10.1304 10.1354 10.6831 10.7078 11.5258 11.5355 11.7158 11.7276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5560 ( 3028 PWs) bands (ev): -20.6932 -20.6932 -17.6417 -17.6417 -14.0310 -14.0310 -14.0022 -14.0022 -7.3505 -7.3505 -5.4995 -5.4995 -5.3136 -5.3136 -1.7300 -1.7300 -1.2789 -1.2789 -0.9123 -0.9123 -0.6608 -0.6608 2.6146 2.6146 2.8503 2.8503 3.4418 3.4418 3.5496 3.5496 4.7357 4.7357 10.2898 10.2898 11.1002 11.1002 11.6274 11.6274 11.9344 11.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787-0.0491 ( 3040 PWs) bands (ev): -20.7306 -20.7306 -17.5929 -17.5928 -14.0142 -14.0129 -14.0060 -14.0059 -7.3046 -7.2611 -5.3948 -5.3147 -5.2453 -5.2357 -2.2796 -2.2156 -1.1474 -1.1465 -0.9469 -0.9448 -0.9283 -0.9228 2.9906 2.9907 3.1009 3.1203 3.1669 3.1847 3.4010 3.4011 5.1551 5.1563 9.4356 9.4463 10.4742 10.5111 11.3001 11.3039 11.3486 11.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 0.1362 ( 3042 PWs) bands (ev): -20.7247 -20.7247 -17.5953 -17.5952 -14.0179 -14.0177 -14.0103 -14.0098 -7.3124 -7.2756 -5.4191 -5.3360 -5.2614 -5.2551 -2.2712 -2.2183 -1.1382 -1.1336 -0.9359 -0.9338 -0.9153 -0.9080 2.9459 2.9559 3.0821 3.0823 3.3110 3.3170 3.3902 3.3937 5.1741 5.1751 9.4252 9.4347 10.6562 10.6960 11.3320 11.3415 11.4001 11.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787 0.3215 ( 3034 PWs) bands (ev): -20.7040 -20.7039 -17.6158 -17.6157 -14.0383 -14.0357 -14.0127 -14.0113 -7.3467 -7.3023 -5.4844 -5.4128 -5.3057 -5.2756 -2.0758 -2.0129 -1.2282 -1.2186 -0.9106 -0.8805 -0.7770 -0.7645 2.8431 2.8510 3.1143 3.1319 3.2514 3.2683 3.4496 3.4575 4.9825 4.9834 9.8438 9.8502 10.9172 10.9372 11.4485 11.4902 11.7038 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787-0.6051 ( 3028 PWs) bands (ev): -20.6889 -20.6889 -17.6342 -17.6340 -14.0552 -14.0529 -14.0080 -14.0074 -7.3589 -7.3273 -5.4943 -5.4592 -5.3377 -5.3149 -1.8399 -1.7967 -1.2713 -1.2588 -0.9696 -0.9266 -0.6435 -0.6212 2.7074 2.7243 2.9508 2.9600 3.4015 3.4439 3.4647 3.4959 4.7777 4.7792 10.1767 10.1875 11.1809 11.1958 11.3999 11.4688 11.9816 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787-0.4198 ( 3041 PWs) bands (ev): -20.6950 -20.6950 -17.6316 -17.6314 -14.0497 -14.0488 -14.0046 -14.0043 -7.3363 -7.3273 -5.4551 -5.4192 -5.3356 -5.3251 -1.8645 -1.8122 -1.2269 -1.2146 -0.9695 -0.9574 -0.6789 -0.6574 2.6279 2.6334 3.0301 3.0441 3.3654 3.3736 3.4660 3.4821 4.7545 4.7555 10.2502 10.2649 11.0044 11.0237 11.4155 11.4489 11.8739 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1787-0.2344 ( 3043 PWs) bands (ev): -20.7159 -20.7159 -17.6109 -17.6107 -14.0277 -14.0264 -14.0062 -14.0048 -7.3221 -7.2820 -5.4333 -5.3218 -5.2963 -5.2755 -2.1001 -2.0200 -1.1874 -1.1855 -0.9274 -0.9134 -0.8395 -0.8278 2.7999 2.8067 3.1385 3.1778 3.2164 3.2348 3.3631 3.3813 4.9416 4.9425 9.9838 10.0083 10.4231 10.4736 11.4481 11.5158 11.6207 11.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3574-0.0982 ( 3040 PWs) bands (ev): -20.7058 -20.7058 -17.6253 -17.6252 -14.0257 -14.0246 -14.0035 -14.0035 -7.3491 -7.3071 -5.4909 -5.4200 -5.2940 -5.2826 -1.9474 -1.8762 -1.2570 -1.2565 -0.9003 -0.8782 -0.7588 -0.7586 2.7860 2.7970 2.9081 2.9084 3.3317 3.3434 3.4924 3.4932 4.8700 4.8713 10.1304 10.1354 10.6831 10.7078 11.5258 11.5355 11.7158 11.7276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3574 0.0871 ( 3034 PWs) bands (ev): -20.7040 -20.7039 -17.6158 -17.6157 -14.0383 -14.0357 -14.0127 -14.0113 -7.3467 -7.3023 -5.4844 -5.4128 -5.3057 -5.2756 -2.0758 -2.0129 -1.2282 -1.2186 -0.9106 -0.8805 -0.7770 -0.7645 2.8431 2.8510 3.1143 3.1319 3.2514 3.2683 3.4496 3.4575 4.9825 4.9834 9.8438 9.8502 10.9172 10.9372 11.4485 11.4902 11.7038 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3574 0.2724 ( 3040 PWs) bands (ev): -20.6913 -20.6913 -17.6126 -17.6125 -14.0564 -14.0564 -14.0378 -14.0378 -7.3369 -7.3140 -5.4729 -5.4127 -5.3171 -5.3076 -2.1222 -2.0840 -1.1714 -1.1428 -0.9183 -0.8878 -0.7738 -0.7734 2.9074 2.9270 3.2041 3.2077 3.2395 3.2616 3.4319 3.4324 5.0084 5.0090 9.7879 9.7906 11.2271 11.2573 11.4697 11.4822 11.9222 11.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3574-0.6542 ( 3027 PWs) bands (ev): -20.6804 -20.6804 -17.6190 -17.6188 -14.0889 -14.0852 -14.0329 -14.0308 -7.3451 -7.3143 -5.4554 -5.4233 -5.3642 -5.3126 -2.0257 -1.9924 -1.1861 -1.1506 -1.0134 -0.9674 -0.6695 -0.6439 2.8814 2.9026 3.1422 3.1508 3.3013 3.3438 3.4174 3.4473 4.8972 4.8996 9.9630 9.9655 11.1410 11.1604 11.6266 11.6948 12.0776 12.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3574-0.4689 ( 3027 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0858 -14.0826 -14.0150 -14.0139 -7.3466 -7.3182 -5.4177 -5.4090 -5.3898 -5.3546 -1.8843 -1.8525 -1.2032 -1.1946 -1.0450 -1.0265 -0.6111 -0.5786 2.7363 2.7547 3.1259 3.1338 3.2698 3.2779 3.4952 3.5089 4.7600 4.7634 10.1568 10.1666 11.2632 11.3027 11.3747 11.4573 12.0942 12.1653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3574-0.2836 ( 3041 PWs) bands (ev): -20.6950 -20.6950 -17.6316 -17.6314 -14.0497 -14.0488 -14.0046 -14.0043 -7.3363 -7.3273 -5.4551 -5.4192 -5.3356 -5.3251 -1.8645 -1.8122 -1.2269 -1.2146 -0.9695 -0.9574 -0.6789 -0.6574 2.6279 2.6334 3.0301 3.0441 3.3654 3.3736 3.4660 3.4821 4.7545 4.7555 10.2502 10.2649 11.0044 11.0237 11.4155 11.4489 11.8738 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5361 0.1474 ( 3028 PWs) bands (ev): -20.6932 -20.6932 -17.6417 -17.6417 -14.0310 -14.0310 -14.0022 -14.0022 -7.3505 -7.3505 -5.4995 -5.4995 -5.3136 -5.3136 -1.7300 -1.7300 -1.2789 -1.2789 -0.9123 -0.9123 -0.6608 -0.6608 2.6146 2.6146 2.8503 2.8503 3.4418 3.4418 3.5496 3.5496 4.7357 4.7357 10.2898 10.2898 11.1002 11.1002 11.6274 11.6274 11.9344 11.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5361 0.3327 ( 3028 PWs) bands (ev): -20.6889 -20.6889 -17.6342 -17.6340 -14.0552 -14.0529 -14.0080 -14.0074 -7.3589 -7.3273 -5.4943 -5.4592 -5.3377 -5.3149 -1.8399 -1.7967 -1.2713 -1.2588 -0.9696 -0.9266 -0.6435 -0.6212 2.7074 2.7243 2.9508 2.9600 3.4015 3.4439 3.4647 3.4959 4.7777 4.7792 10.1767 10.1875 11.1809 11.1958 11.3999 11.4688 11.9816 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5361 0.5180 ( 3027 PWs) bands (ev): -20.6804 -20.6804 -17.6190 -17.6188 -14.0889 -14.0852 -14.0329 -14.0308 -7.3451 -7.3143 -5.4554 -5.4233 -5.3642 -5.3126 -2.0257 -1.9924 -1.1861 -1.1506 -1.0134 -0.9674 -0.6695 -0.6439 2.8814 2.9026 3.1422 3.1508 3.3013 3.3438 3.4174 3.4473 4.8972 4.8996 9.9630 9.9655 11.1410 11.1604 11.6266 11.6948 12.0776 12.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5361-0.4086 ( 3016 PWs) bands (ev): -20.6762 -20.6762 -17.6113 -17.6113 -14.0994 -14.0994 -14.0481 -14.0481 -7.3237 -7.3237 -5.4360 -5.4360 -5.3265 -5.3265 -2.1034 -2.1034 -1.0824 -1.0824 -1.0061 -1.0061 -0.7124 -0.7124 2.9557 2.9557 3.2143 3.2143 3.2719 3.2719 3.4538 3.4538 4.9760 4.9760 9.9001 9.9001 10.9203 10.9203 12.0607 12.0607 12.2595 12.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0644-0.0491 ( 3040 PWs) bands (ev): -20.7306 -20.7306 -17.5929 -17.5928 -14.0142 -14.0129 -14.0060 -14.0059 -7.3046 -7.2611 -5.3948 -5.3147 -5.2453 -5.2357 -2.2796 -2.2156 -1.1474 -1.1465 -0.9469 -0.9448 -0.9283 -0.9228 2.9906 2.9907 3.1009 3.1203 3.1669 3.1847 3.4010 3.4011 5.1551 5.1563 9.4356 9.4463 10.4742 10.5111 11.3001 11.3039 11.3486 11.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0644 0.1362 ( 3042 PWs) bands (ev): -20.7247 -20.7247 -17.5953 -17.5952 -14.0179 -14.0177 -14.0103 -14.0098 -7.3124 -7.2756 -5.4191 -5.3360 -5.2614 -5.2551 -2.2712 -2.2183 -1.1382 -1.1336 -0.9359 -0.9338 -0.9153 -0.9080 2.9459 2.9559 3.0821 3.0823 3.3110 3.3170 3.3902 3.3937 5.1741 5.1751 9.4252 9.4347 10.6562 10.6960 11.3320 11.3415 11.4001 11.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0644 0.3215 ( 3034 PWs) bands (ev): -20.7040 -20.7039 -17.6158 -17.6157 -14.0383 -14.0357 -14.0127 -14.0113 -7.3467 -7.3023 -5.4844 -5.4128 -5.3057 -5.2756 -2.0758 -2.0129 -1.2282 -1.2186 -0.9106 -0.8805 -0.7770 -0.7645 2.8431 2.8510 3.1143 3.1319 3.2514 3.2683 3.4496 3.4575 4.9825 4.9834 9.8438 9.8502 10.9172 10.9372 11.4485 11.4902 11.7038 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0644-0.6051 ( 3028 PWs) bands (ev): -20.6889 -20.6889 -17.6342 -17.6340 -14.0552 -14.0529 -14.0080 -14.0074 -7.3589 -7.3273 -5.4943 -5.4592 -5.3377 -5.3149 -1.8399 -1.7967 -1.2713 -1.2588 -0.9696 -0.9266 -0.6435 -0.6212 2.7074 2.7243 2.9508 2.9600 3.4015 3.4439 3.4647 3.4959 4.7777 4.7792 10.1767 10.1875 11.1809 11.1958 11.3999 11.4688 11.9816 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0644-0.4198 ( 3041 PWs) bands (ev): -20.6950 -20.6950 -17.6316 -17.6314 -14.0497 -14.0488 -14.0046 -14.0043 -7.3363 -7.3273 -5.4551 -5.4192 -5.3356 -5.3251 -1.8645 -1.8122 -1.2269 -1.2146 -0.9695 -0.9574 -0.6789 -0.6574 2.6279 2.6334 3.0301 3.0441 3.3654 3.3736 3.4660 3.4821 4.7545 4.7555 10.2502 10.2649 11.0044 11.0237 11.4155 11.4489 11.8738 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0644-0.2344 ( 3043 PWs) bands (ev): -20.7159 -20.7159 -17.6109 -17.6107 -14.0277 -14.0264 -14.0062 -14.0048 -7.3221 -7.2820 -5.4333 -5.3218 -5.2963 -5.2755 -2.1001 -2.0200 -1.1874 -1.1855 -0.9274 -0.9134 -0.8395 -0.8278 2.7999 2.8067 3.1385 3.1778 3.2164 3.2348 3.3631 3.3813 4.9416 4.9425 9.9838 10.0083 10.4231 10.4736 11.4481 11.5158 11.6207 11.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1142-0.0982 ( 3042 PWs) bands (ev): -20.7247 -20.7247 -17.5953 -17.5952 -14.0179 -14.0177 -14.0103 -14.0098 -7.3124 -7.2756 -5.4191 -5.3360 -5.2614 -5.2551 -2.2712 -2.2183 -1.1382 -1.1336 -0.9359 -0.9338 -0.9153 -0.9080 2.9459 2.9559 3.0821 3.0823 3.3110 3.3170 3.3902 3.3937 5.1741 5.1751 9.4252 9.4347 10.6562 10.6960 11.3320 11.3415 11.4001 11.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1142 0.0871 ( 3045 PWs) bands (ev): -20.7235 -20.7235 -17.5938 -17.5938 -14.0109 -14.0109 -14.0086 -14.0085 -7.3106 -7.3106 -5.4023 -5.4023 -5.2997 -5.2995 -2.2793 -2.2793 -1.1414 -1.1414 -0.9210 -0.9210 -0.9109 -0.9096 2.9595 2.9595 2.9667 2.9676 3.4614 3.4614 3.5148 3.5189 5.3239 5.3239 9.1906 9.1906 11.1100 11.1100 11.2105 11.2370 11.2938 11.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1142 0.2724 ( 3032 PWs) bands (ev): -20.7051 -20.7051 -17.6124 -17.6124 -14.0292 -14.0276 -14.0038 -14.0038 -7.3675 -7.3223 -5.5206 -5.4654 -5.3290 -5.3099 -2.1306 -2.0929 -1.2568 -1.2465 -0.8686 -0.8420 -0.7845 -0.7822 2.8999 2.9006 3.0809 3.0959 3.3404 3.3412 3.5585 3.5596 5.1920 5.1932 9.5384 9.5387 11.0672 11.0728 11.4701 11.4763 11.6582 11.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1142-0.6542 ( 3017 PWs) bands (ev): -20.6877 -20.6877 -17.6327 -17.6326 -14.0485 -14.0462 -14.0059 -14.0059 -7.3893 -7.3344 -5.5622 -5.5041 -5.3369 -5.3178 -1.8903 -1.8472 -1.3194 -1.3055 -0.8936 -0.8328 -0.6627 -0.6603 2.8839 2.8882 2.8943 2.9181 3.3505 3.3611 3.5713 3.5739 4.9280 4.9293 9.9858 9.9935 11.0430 11.0454 11.5718 11.6071 11.8700 11.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1142-0.4689 ( 3036 PWs) bands (ev): -20.6890 -20.6890 -17.6341 -17.6339 -14.0489 -14.0472 -14.0138 -14.0138 -7.3542 -7.3334 -5.4802 -5.4705 -5.3317 -5.3317 -1.8345 -1.8279 -1.2218 -1.2197 -0.9404 -0.9061 -0.6735 -0.6730 2.6553 2.6650 2.9677 2.9685 3.4064 3.4400 3.5083 3.5158 4.7915 4.7917 10.0927 10.1050 11.0525 11.0602 11.6681 11.6985 11.9928 12.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1142-0.2836 ( 3044 PWs) bands (ev): -20.7076 -20.7076 -17.6152 -17.6151 -14.0297 -14.0296 -14.0196 -14.0195 -7.3229 -7.2971 -5.4405 -5.3403 -5.3191 -5.2880 -2.0626 -1.9976 -1.1724 -1.1594 -0.9154 -0.9058 -0.8144 -0.8138 2.7652 2.7670 3.1161 3.1175 3.2988 3.3242 3.3729 3.3770 4.9068 4.9078 9.9872 9.9978 10.6377 10.6787 11.6010 11.6193 11.7476 11.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2929-0.1474 ( 3034 PWs) bands (ev): -20.7040 -20.7039 -17.6158 -17.6157 -14.0383 -14.0357 -14.0127 -14.0113 -7.3467 -7.3023 -5.4844 -5.4128 -5.3057 -5.2756 -2.0758 -2.0129 -1.2282 -1.2186 -0.9106 -0.8805 -0.7770 -0.7645 2.8431 2.8510 3.1143 3.1319 3.2514 3.2683 3.4496 3.4575 4.9825 4.9834 9.8438 9.8502 10.9172 10.9372 11.4485 11.4902 11.7038 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2929 0.0380 ( 3032 PWs) bands (ev): -20.7051 -20.7051 -17.6124 -17.6124 -14.0291 -14.0276 -14.0038 -14.0038 -7.3675 -7.3223 -5.5206 -5.4654 -5.3290 -5.3099 -2.1306 -2.0929 -1.2568 -1.2465 -0.8686 -0.8420 -0.7845 -0.7822 2.8999 2.9006 3.0809 3.0959 3.3404 3.3412 3.5585 3.5596 5.1920 5.1932 9.5384 9.5387 11.0672 11.0728 11.4701 11.4763 11.6582 11.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2929 0.2233 ( 3026 PWs) bands (ev): -20.6931 -20.6931 -17.6173 -17.6172 -14.0271 -14.0268 -14.0221 -14.0217 -7.3825 -7.3494 -5.5516 -5.4934 -5.3749 -5.3694 -2.1003 -2.0844 -1.2791 -1.2616 -0.8099 -0.7949 -0.7598 -0.7594 2.9503 2.9573 3.0810 3.0813 3.4406 3.4415 3.5380 3.5432 5.2323 5.2330 9.5907 9.5914 11.2169 11.2328 11.5625 11.5723 11.7345 11.7498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2929-0.7033 ( 3022 PWs) bands (ev): -20.6798 -20.6798 -17.6257 -17.6255 -14.0621 -14.0590 -14.0220 -14.0208 -7.3931 -7.3428 -5.5612 -5.5015 -5.3829 -5.3604 -1.9903 -1.9668 -1.2908 -1.2609 -0.8943 -0.8406 -0.6675 -0.6541 2.9650 2.9806 3.1014 3.1297 3.3184 3.3381 3.5230 3.5332 5.0653 5.0668 9.8588 9.8624 11.1113 11.1208 11.6377 11.6728 11.9236 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2929-0.5180 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6290 -17.6287 -14.0816 -14.0784 -14.0191 -14.0180 -7.3698 -7.3256 -5.4993 -5.4519 -5.3650 -5.3565 -1.9004 -1.8773 -1.2187 -1.2140 -0.9961 -0.9509 -0.6288 -0.6041 2.8016 2.8260 3.0543 3.0599 3.3637 3.3890 3.4930 3.5107 4.8565 4.8591 10.0471 10.0566 11.0788 11.0897 11.5229 11.5680 12.1207 12.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2929-0.3327 ( 3040 PWs) bands (ev): -20.6908 -20.6908 -17.6240 -17.6238 -14.0663 -14.0639 -14.0177 -14.0166 -7.3339 -7.3165 -5.4317 -5.3965 -5.3590 -5.3229 -1.9593 -1.9131 -1.2032 -1.1755 -0.9733 -0.9499 -0.6921 -0.6696 2.6955 2.7053 3.2055 3.2126 3.2569 3.2680 3.4347 3.4566 4.8119 4.8134 10.0717 10.0778 11.0652 11.0923 11.5219 11.5706 11.9542 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6005 0.0982 ( 3028 PWs) bands (ev): -20.6889 -20.6889 -17.6342 -17.6340 -14.0552 -14.0529 -14.0080 -14.0074 -7.3589 -7.3273 -5.4943 -5.4592 -5.3377 -5.3149 -1.8399 -1.7967 -1.2713 -1.2588 -0.9696 -0.9266 -0.6435 -0.6212 2.7074 2.7243 2.9508 2.9600 3.4015 3.4439 3.4647 3.4959 4.7777 4.7792 10.1767 10.1875 11.1809 11.1958 11.3999 11.4688 11.9816 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6005 0.2836 ( 3017 PWs) bands (ev): -20.6877 -20.6877 -17.6327 -17.6326 -14.0485 -14.0462 -14.0059 -14.0059 -7.3893 -7.3344 -5.5622 -5.5041 -5.3369 -5.3178 -1.8903 -1.8472 -1.3194 -1.3055 -0.8936 -0.8328 -0.6627 -0.6603 2.8839 2.8882 2.8943 2.9181 3.3505 3.3611 3.5713 3.5739 4.9280 4.9293 9.9858 9.9935 11.0430 11.0454 11.5718 11.6071 11.8700 11.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6005 0.4689 ( 3022 PWs) bands (ev): -20.6798 -20.6798 -17.6257 -17.6255 -14.0621 -14.0590 -14.0220 -14.0208 -7.3931 -7.3428 -5.5612 -5.5015 -5.3829 -5.3604 -1.9903 -1.9668 -1.2908 -1.2609 -0.8943 -0.8406 -0.6675 -0.6541 2.9650 2.9806 3.1014 3.1297 3.3184 3.3381 3.5230 3.5332 5.0653 5.0668 9.8588 9.8624 11.1113 11.1208 11.6377 11.6728 11.9236 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6005-0.4577 ( 3025 PWs) bands (ev): -20.6731 -20.6731 -17.6200 -17.6198 -14.0794 -14.0781 -14.0402 -14.0402 -7.3767 -7.3385 -5.5239 -5.4537 -5.4051 -5.3852 -2.0371 -2.0287 -1.2099 -1.1767 -0.9376 -0.8908 -0.6812 -0.6805 3.0176 3.0583 3.1970 3.2001 3.2619 3.2759 3.5040 3.5080 5.0729 5.0736 9.8808 9.8847 10.9761 10.9981 11.8914 11.9254 11.9948 12.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6005-0.2724 ( 3029 PWs) bands (ev): -20.6744 -20.6744 -17.6214 -17.6211 -14.0984 -14.0948 -14.0314 -14.0297 -7.3617 -7.3199 -5.4762 -5.4197 -5.3955 -5.3567 -1.9875 -1.9668 -1.1696 -1.1570 -1.0157 -0.9939 -0.6451 -0.6188 2.8923 2.9167 3.1579 3.1736 3.2981 3.3228 3.4722 3.4881 4.9182 4.9212 10.0142 10.0188 10.9585 10.9874 11.6567 11.7111 12.2027 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6005-0.0871 ( 3030 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0858 -14.0826 -14.0151 -14.0140 -7.3471 -7.3177 -5.4166 -5.4076 -5.3916 -5.3555 -1.8841 -1.8524 -1.2307 -1.1962 -1.0259 -1.0035 -0.6164 -0.5846 2.7324 2.7500 3.1266 3.1342 3.2668 3.2759 3.5015 3.5132 4.7595 4.7631 10.1832 10.1925 11.2143 11.2402 11.3829 11.4601 12.0583 12.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4218 0.0491 ( 3041 PWs) bands (ev): -20.6950 -20.6950 -17.6316 -17.6314 -14.0497 -14.0488 -14.0046 -14.0043 -7.3363 -7.3273 -5.4551 -5.4192 -5.3356 -5.3251 -1.8645 -1.8122 -1.2269 -1.2146 -0.9695 -0.9574 -0.6789 -0.6574 2.6279 2.6334 3.0301 3.0441 3.3654 3.3736 3.4660 3.4821 4.7545 4.7555 10.2502 10.2649 11.0044 11.0237 11.4155 11.4489 11.8738 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4218 0.2344 ( 3036 PWs) bands (ev): -20.6890 -20.6890 -17.6341 -17.6339 -14.0489 -14.0472 -14.0138 -14.0138 -7.3542 -7.3334 -5.4802 -5.4705 -5.3317 -5.3317 -1.8345 -1.8279 -1.2218 -1.2197 -0.9404 -0.9061 -0.6735 -0.6730 2.6553 2.6650 2.9677 2.9685 3.4064 3.4400 3.5083 3.5158 4.7915 4.7917 10.0927 10.1050 11.0525 11.0602 11.6681 11.6985 11.9928 12.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4218 0.4198 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6290 -17.6287 -14.0816 -14.0784 -14.0191 -14.0180 -7.3698 -7.3256 -5.4993 -5.4519 -5.3650 -5.3565 -1.9004 -1.8773 -1.2187 -1.2140 -0.9961 -0.9509 -0.6288 -0.6041 2.8016 2.8260 3.0543 3.0599 3.3637 3.3890 3.4930 3.5107 4.8565 4.8591 10.0471 10.0566 11.0788 11.0897 11.5229 11.5680 12.1207 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4218-0.5068 ( 3029 PWs) bands (ev): -20.6744 -20.6744 -17.6214 -17.6211 -14.0984 -14.0948 -14.0314 -14.0297 -7.3617 -7.3199 -5.4762 -5.4197 -5.3955 -5.3567 -1.9875 -1.9668 -1.1696 -1.1570 -1.0157 -0.9939 -0.6451 -0.6188 2.8923 2.9167 3.1579 3.1736 3.2981 3.3228 3.4722 3.4881 4.9182 4.9212 10.0142 10.0188 10.9585 10.9874 11.6567 11.7111 12.2027 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4218-0.3215 ( 3042 PWs) bands (ev): -20.6805 -20.6805 -17.6189 -17.6187 -14.0831 -14.0814 -14.0367 -14.0367 -7.3413 -7.3192 -5.4448 -5.4290 -5.3472 -5.3435 -2.0165 -2.0063 -1.1627 -1.1244 -0.9616 -0.9479 -0.6990 -0.6988 2.8074 2.8089 3.1878 3.1913 3.3187 3.3527 3.4451 3.4521 4.9115 4.9118 9.9343 9.9372 10.9273 10.9606 11.9075 11.9598 12.1552 12.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4218-0.1362 ( 3040 PWs) bands (ev): -20.6908 -20.6908 -17.6240 -17.6238 -14.0663 -14.0639 -14.0177 -14.0166 -7.3339 -7.3165 -5.4317 -5.3965 -5.3590 -5.3229 -1.9593 -1.9131 -1.2032 -1.1755 -0.9733 -0.9499 -0.6921 -0.6696 2.6954 2.7053 3.2055 3.2126 3.2569 3.2680 3.4347 3.4566 4.8119 4.8134 10.0717 10.0778 11.0652 11.0923 11.5219 11.5706 11.9542 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2431 0.0000 ( 3043 PWs) bands (ev): -20.7159 -20.7159 -17.6109 -17.6107 -14.0277 -14.0264 -14.0062 -14.0048 -7.3221 -7.2820 -5.4333 -5.3218 -5.2963 -5.2755 -2.1001 -2.0200 -1.1874 -1.1855 -0.9274 -0.9134 -0.8395 -0.8278 2.7999 2.8067 3.1385 3.1778 3.2164 3.2348 3.3631 3.3813 4.9416 4.9425 9.9838 10.0083 10.4231 10.4736 11.4481 11.5158 11.6207 11.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2431 0.1853 ( 3044 PWs) bands (ev): -20.7076 -20.7076 -17.6152 -17.6151 -14.0297 -14.0296 -14.0196 -14.0195 -7.3229 -7.2971 -5.4405 -5.3403 -5.3191 -5.2880 -2.0626 -1.9976 -1.1724 -1.1594 -0.9154 -0.9058 -0.8144 -0.8138 2.7652 2.7670 3.1161 3.1175 3.2988 3.3242 3.3729 3.3770 4.9068 4.9078 9.9872 9.9978 10.6377 10.6787 11.6010 11.6193 11.7476 11.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2431 0.3706 ( 3040 PWs) bands (ev): -20.6908 -20.6908 -17.6240 -17.6238 -14.0663 -14.0639 -14.0177 -14.0166 -7.3339 -7.3165 -5.4317 -5.3965 -5.3590 -5.3229 -1.9593 -1.9131 -1.2032 -1.1755 -0.9733 -0.9499 -0.6921 -0.6696 2.6955 2.7053 3.2055 3.2126 3.2569 3.2680 3.4347 3.4566 4.8119 4.8134 10.0717 10.0778 11.0652 11.0923 11.5219 11.5706 11.9542 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2431-0.5560 ( 3030 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0858 -14.0826 -14.0151 -14.0140 -7.3471 -7.3177 -5.4166 -5.4076 -5.3916 -5.3555 -1.8841 -1.8524 -1.2307 -1.1962 -1.0259 -1.0035 -0.6164 -0.5846 2.7324 2.7500 3.1266 3.1342 3.2668 3.2759 3.5015 3.5132 4.7595 4.7631 10.1832 10.1925 11.2143 11.2402 11.3829 11.4601 12.0583 12.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2431-0.3706 ( 3040 PWs) bands (ev): -20.6908 -20.6908 -17.6240 -17.6238 -14.0663 -14.0639 -14.0177 -14.0166 -7.3339 -7.3165 -5.4317 -5.3965 -5.3590 -5.3229 -1.9593 -1.9131 -1.2032 -1.1755 -0.9733 -0.9499 -0.6921 -0.6696 2.6954 2.7053 3.2055 3.2126 3.2569 3.2680 3.4347 3.4566 4.8119 4.8134 10.0717 10.0778 11.0652 11.0923 11.5219 11.5706 11.9542 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2431-0.1853 ( 3044 PWs) bands (ev): -20.7076 -20.7076 -17.6152 -17.6151 -14.0297 -14.0296 -14.0196 -14.0195 -7.3229 -7.2971 -5.4405 -5.3403 -5.3191 -5.2880 -2.0626 -1.9976 -1.1724 -1.1594 -0.9154 -0.9058 -0.8144 -0.8138 2.7652 2.7670 3.1161 3.1175 3.2988 3.3242 3.3729 3.3770 4.9068 4.9078 9.9872 9.9978 10.6377 10.6787 11.6010 11.6193 11.7476 11.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1289-0.0982 ( 3040 PWs) bands (ev): -20.7058 -20.7058 -17.6253 -17.6252 -14.0257 -14.0246 -14.0035 -14.0035 -7.3491 -7.3071 -5.4909 -5.4200 -5.2940 -5.2826 -1.9474 -1.8762 -1.2570 -1.2565 -0.9003 -0.8782 -0.7588 -0.7586 2.7860 2.7970 2.9081 2.9084 3.3317 3.3434 3.4924 3.4932 4.8700 4.8713 10.1304 10.1354 10.6831 10.7078 11.5258 11.5355 11.7158 11.7276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1289 0.0871 ( 3034 PWs) bands (ev): -20.7040 -20.7039 -17.6158 -17.6157 -14.0383 -14.0357 -14.0127 -14.0113 -7.3467 -7.3023 -5.4844 -5.4128 -5.3057 -5.2756 -2.0758 -2.0129 -1.2282 -1.2186 -0.9106 -0.8805 -0.7770 -0.7645 2.8431 2.8510 3.1143 3.1319 3.2514 3.2683 3.4496 3.4575 4.9825 4.9834 9.8438 9.8502 10.9172 10.9372 11.4485 11.4902 11.7038 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1289 0.2724 ( 3040 PWs) bands (ev): -20.6913 -20.6913 -17.6126 -17.6125 -14.0564 -14.0564 -14.0378 -14.0378 -7.3369 -7.3140 -5.4729 -5.4127 -5.3171 -5.3076 -2.1222 -2.0840 -1.1714 -1.1428 -0.9183 -0.8878 -0.7738 -0.7734 2.9074 2.9270 3.2041 3.2077 3.2395 3.2616 3.4319 3.4324 5.0084 5.0090 9.7879 9.7906 11.2271 11.2573 11.4697 11.4822 11.9222 11.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1289-0.6542 ( 3027 PWs) bands (ev): -20.6804 -20.6804 -17.6190 -17.6188 -14.0889 -14.0852 -14.0329 -14.0308 -7.3451 -7.3143 -5.4554 -5.4233 -5.3642 -5.3126 -2.0257 -1.9924 -1.1861 -1.1506 -1.0134 -0.9674 -0.6695 -0.6439 2.8814 2.9026 3.1422 3.1508 3.3013 3.3438 3.4174 3.4473 4.8972 4.8996 9.9630 9.9655 11.1410 11.1604 11.6266 11.6948 12.0776 12.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1289-0.4689 ( 3027 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0858 -14.0826 -14.0150 -14.0139 -7.3466 -7.3182 -5.4177 -5.4090 -5.3898 -5.3546 -1.8843 -1.8525 -1.2032 -1.1946 -1.0450 -1.0265 -0.6111 -0.5786 2.7363 2.7547 3.1259 3.1338 3.2698 3.2779 3.4952 3.5089 4.7600 4.7634 10.1568 10.1666 11.2632 11.3027 11.3747 11.4573 12.0942 12.1653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1289-0.2836 ( 3041 PWs) bands (ev): -20.6950 -20.6950 -17.6316 -17.6314 -14.0497 -14.0488 -14.0046 -14.0043 -7.3363 -7.3273 -5.4551 -5.4192 -5.3356 -5.3251 -1.8645 -1.8122 -1.2269 -1.2146 -0.9695 -0.9574 -0.6789 -0.6574 2.6279 2.6334 3.0301 3.0441 3.3654 3.3736 3.4660 3.4821 4.7545 4.7555 10.2502 10.2649 11.0044 11.0237 11.4155 11.4489 11.8738 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0498-0.1474 ( 3034 PWs) bands (ev): -20.7040 -20.7039 -17.6158 -17.6157 -14.0383 -14.0357 -14.0127 -14.0113 -7.3467 -7.3023 -5.4844 -5.4128 -5.3057 -5.2756 -2.0758 -2.0129 -1.2282 -1.2186 -0.9106 -0.8805 -0.7770 -0.7645 2.8431 2.8510 3.1143 3.1319 3.2514 3.2683 3.4496 3.4575 4.9825 4.9834 9.8438 9.8502 10.9172 10.9372 11.4485 11.4902 11.7038 11.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0498 0.0380 ( 3032 PWs) bands (ev): -20.7051 -20.7051 -17.6124 -17.6124 -14.0291 -14.0276 -14.0038 -14.0038 -7.3675 -7.3223 -5.5206 -5.4654 -5.3290 -5.3099 -2.1306 -2.0929 -1.2568 -1.2465 -0.8686 -0.8420 -0.7845 -0.7822 2.8999 2.9006 3.0809 3.0959 3.3404 3.3412 3.5585 3.5596 5.1920 5.1932 9.5384 9.5387 11.0672 11.0728 11.4701 11.4763 11.6582 11.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0498 0.2233 ( 3026 PWs) bands (ev): -20.6931 -20.6931 -17.6173 -17.6172 -14.0271 -14.0268 -14.0221 -14.0217 -7.3825 -7.3494 -5.5516 -5.4934 -5.3749 -5.3694 -2.1003 -2.0844 -1.2791 -1.2616 -0.8099 -0.7949 -0.7598 -0.7594 2.9503 2.9573 3.0810 3.0813 3.4405 3.4415 3.5380 3.5432 5.2323 5.2330 9.5907 9.5914 11.2169 11.2328 11.5625 11.5723 11.7345 11.7498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0498-0.7033 ( 3022 PWs) bands (ev): -20.6798 -20.6798 -17.6257 -17.6255 -14.0621 -14.0590 -14.0220 -14.0208 -7.3931 -7.3428 -5.5612 -5.5015 -5.3829 -5.3604 -1.9903 -1.9668 -1.2908 -1.2609 -0.8943 -0.8406 -0.6675 -0.6541 2.9650 2.9806 3.1014 3.1297 3.3184 3.3381 3.5230 3.5332 5.0653 5.0668 9.8588 9.8624 11.1113 11.1208 11.6377 11.6728 11.9236 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0498-0.5180 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6290 -17.6287 -14.0816 -14.0784 -14.0191 -14.0180 -7.3698 -7.3256 -5.4993 -5.4519 -5.3650 -5.3565 -1.9004 -1.8773 -1.2187 -1.2140 -0.9961 -0.9509 -0.6288 -0.6041 2.8016 2.8260 3.0543 3.0599 3.3637 3.3890 3.4930 3.5107 4.8565 4.8591 10.0471 10.0566 11.0788 11.0897 11.5229 11.5680 12.1207 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0498-0.3327 ( 3040 PWs) bands (ev): -20.6908 -20.6908 -17.6240 -17.6238 -14.0663 -14.0639 -14.0177 -14.0166 -7.3339 -7.3165 -5.4317 -5.3965 -5.3590 -5.3229 -1.9593 -1.9131 -1.2032 -1.1755 -0.9733 -0.9499 -0.6921 -0.6696 2.6955 2.7053 3.2055 3.2126 3.2569 3.2680 3.4347 3.4566 4.8119 4.8134 10.0717 10.0778 11.0652 11.0923 11.5219 11.5706 11.9542 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2285-0.1965 ( 3040 PWs) bands (ev): -20.6913 -20.6913 -17.6126 -17.6125 -14.0564 -14.0564 -14.0378 -14.0378 -7.3369 -7.3140 -5.4729 -5.4127 -5.3171 -5.3076 -2.1222 -2.0840 -1.1714 -1.1428 -0.9183 -0.8878 -0.7738 -0.7734 2.9074 2.9270 3.2041 3.2077 3.2395 3.2616 3.4319 3.4324 5.0084 5.0090 9.7879 9.7906 11.2271 11.2573 11.4697 11.4822 11.9222 11.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2285-0.0112 ( 3026 PWs) bands (ev): -20.6931 -20.6931 -17.6173 -17.6172 -14.0271 -14.0268 -14.0221 -14.0217 -7.3825 -7.3494 -5.5516 -5.4934 -5.3749 -5.3694 -2.1003 -2.0844 -1.2791 -1.2616 -0.8099 -0.7949 -0.7598 -0.7594 2.9503 2.9573 3.0810 3.0813 3.4405 3.4415 3.5380 3.5432 5.2323 5.2330 9.5907 9.5914 11.2169 11.2328 11.5625 11.5723 11.7345 11.7498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2285 0.1742 ( 3029 PWs) bands (ev): -20.6841 -20.6841 -17.6282 -17.6282 -14.0149 -14.0149 -14.0135 -14.0134 -7.4106 -7.4106 -5.6037 -5.6037 -5.4447 -5.4445 -2.0380 -2.0380 -1.3581 -1.3581 -0.7263 -0.7263 -0.6767 -0.6754 3.0003 3.0003 3.0156 3.0158 3.5636 3.5636 3.6139 3.6195 5.3564 5.3564 9.5772 9.5772 11.3673 11.3978 11.4882 11.4882 11.6573 11.6573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2285-0.7524 ( 3021 PWs) bands (ev): -20.6732 -20.6732 -17.6347 -17.6345 -14.0411 -14.0395 -14.0129 -14.0129 -7.4370 -7.3946 -5.6420 -5.5934 -5.4513 -5.4457 -1.9542 -1.9449 -1.4022 -1.3612 -0.7609 -0.7176 -0.6261 -0.6211 3.0042 3.0065 3.1149 3.1471 3.4315 3.4394 3.5929 3.5937 5.2501 5.2510 9.7995 9.8006 11.1160 11.1289 11.6139 11.6182 11.7983 11.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2285-0.5671 ( 3022 PWs) bands (ev): -20.6714 -20.6714 -17.6300 -17.6298 -14.0754 -14.0730 -14.0243 -14.0243 -7.4031 -7.3490 -5.5683 -5.5048 -5.4022 -5.4020 -1.9236 -1.9175 -1.2791 -1.2428 -0.9226 -0.8549 -0.6254 -0.6231 2.9593 2.9923 3.0689 3.0692 3.3673 3.3807 3.5427 3.5473 5.0295 5.0306 9.9637 9.9732 10.8974 10.9108 11.7428 11.7890 11.9738 11.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2285-0.3818 ( 3042 PWs) bands (ev): -20.6805 -20.6805 -17.6189 -17.6187 -14.0831 -14.0814 -14.0367 -14.0367 -7.3413 -7.3192 -5.4448 -5.4290 -5.3472 -5.3435 -2.0165 -2.0063 -1.1627 -1.1244 -0.9616 -0.9479 -0.6990 -0.6988 2.8074 2.8089 3.1878 3.1913 3.3187 3.3527 3.4451 3.4521 4.9115 4.9118 9.9343 9.9372 10.9273 10.9606 11.9075 11.9598 12.1552 12.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6650 0.0491 ( 3027 PWs) bands (ev): -20.6804 -20.6804 -17.6190 -17.6188 -14.0889 -14.0852 -14.0329 -14.0308 -7.3451 -7.3143 -5.4554 -5.4233 -5.3642 -5.3126 -2.0257 -1.9924 -1.1861 -1.1506 -1.0134 -0.9674 -0.6695 -0.6439 2.8814 2.9026 3.1422 3.1508 3.3013 3.3438 3.4174 3.4473 4.8972 4.8996 9.9630 9.9655 11.1410 11.1604 11.6266 11.6948 12.0776 12.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6650 0.2344 ( 3022 PWs) bands (ev): -20.6798 -20.6798 -17.6257 -17.6255 -14.0621 -14.0590 -14.0220 -14.0208 -7.3931 -7.3428 -5.5612 -5.5015 -5.3829 -5.3604 -1.9903 -1.9668 -1.2908 -1.2609 -0.8943 -0.8406 -0.6675 -0.6541 2.9650 2.9806 3.1014 3.1297 3.3184 3.3381 3.5230 3.5332 5.0653 5.0668 9.8588 9.8624 11.1113 11.1208 11.6377 11.6728 11.9236 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6650 0.4198 ( 3021 PWs) bands (ev): -20.6732 -20.6732 -17.6347 -17.6345 -14.0411 -14.0394 -14.0129 -14.0129 -7.4370 -7.3946 -5.6420 -5.5934 -5.4513 -5.4457 -1.9542 -1.9449 -1.4022 -1.3612 -0.7609 -0.7176 -0.6261 -0.6211 3.0042 3.0065 3.1149 3.1470 3.4315 3.4394 3.5929 3.5937 5.2501 5.2510 9.7995 9.8006 11.1160 11.1289 11.6139 11.6182 11.7983 11.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6650-0.5068 ( 3012 PWs) bands (ev): -20.6671 -20.6671 -17.6372 -17.6369 -14.0379 -14.0366 -14.0244 -14.0243 -7.4441 -7.4073 -5.6522 -5.6018 -5.4830 -5.4778 -1.9490 -1.9250 -1.4166 -1.3663 -0.7313 -0.6924 -0.6183 -0.6130 3.0706 3.1088 3.1260 3.1321 3.4488 3.4595 3.5572 3.5598 5.2712 5.2719 9.8476 9.8500 11.1210 11.1258 11.6073 11.6162 11.7967 11.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6650-0.3215 ( 3016 PWs) bands (ev): -20.6677 -20.6677 -17.6306 -17.6302 -14.0746 -14.0717 -14.0260 -14.0247 -7.4154 -7.3627 -5.5881 -5.5112 -5.4538 -5.4274 -1.9354 -1.9311 -1.3161 -1.2671 -0.8934 -0.8294 -0.6177 -0.6037 3.0422 3.0924 3.1193 3.1348 3.3498 3.3622 3.5234 3.5334 5.1068 5.1088 9.9568 9.9645 10.9323 10.9410 11.7081 11.7530 11.9105 11.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6650-0.1362 ( 3029 PWs) bands (ev): -20.6744 -20.6744 -17.6214 -17.6211 -14.0984 -14.0948 -14.0314 -14.0297 -7.3617 -7.3199 -5.4762 -5.4197 -5.3955 -5.3567 -1.9875 -1.9668 -1.1696 -1.1570 -1.0157 -0.9939 -0.6451 -0.6188 2.8923 2.9167 3.1579 3.1736 3.2981 3.3228 3.4722 3.4881 4.9182 4.9212 10.0142 10.0188 10.9585 10.9874 11.6567 11.7111 12.2027 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4863 0.0000 ( 3027 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0858 -14.0826 -14.0150 -14.0139 -7.3466 -7.3182 -5.4177 -5.4090 -5.3898 -5.3546 -1.8843 -1.8525 -1.2032 -1.1946 -1.0450 -1.0265 -0.6111 -0.5786 2.7363 2.7547 3.1259 3.1338 3.2698 3.2779 3.4952 3.5089 4.7600 4.7634 10.1568 10.1666 11.2632 11.3027 11.3747 11.4573 12.0942 12.1653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4863 0.1853 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6290 -17.6287 -14.0816 -14.0784 -14.0191 -14.0180 -7.3698 -7.3256 -5.4993 -5.4519 -5.3650 -5.3565 -1.9004 -1.8773 -1.2187 -1.2140 -0.9961 -0.9509 -0.6288 -0.6041 2.8016 2.8260 3.0543 3.0599 3.3637 3.3890 3.4930 3.5107 4.8565 4.8591 10.0471 10.0566 11.0788 11.0897 11.5229 11.5680 12.1207 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4863 0.3706 ( 3022 PWs) bands (ev): -20.6714 -20.6714 -17.6300 -17.6298 -14.0754 -14.0730 -14.0243 -14.0243 -7.4031 -7.3490 -5.5683 -5.5048 -5.4022 -5.4020 -1.9236 -1.9175 -1.2791 -1.2428 -0.9226 -0.8549 -0.6254 -0.6231 2.9593 2.9923 3.0689 3.0692 3.3673 3.3807 3.5427 3.5473 5.0295 5.0306 9.9637 9.9732 10.8974 10.9108 11.7428 11.7890 11.9738 11.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4863-0.5560 ( 3016 PWs) bands (ev): -20.6677 -20.6677 -17.6306 -17.6302 -14.0746 -14.0717 -14.0260 -14.0247 -7.4154 -7.3627 -5.5881 -5.5112 -5.4538 -5.4274 -1.9354 -1.9311 -1.3161 -1.2671 -0.8934 -0.8294 -0.6177 -0.6037 3.0422 3.0924 3.1193 3.1348 3.3498 3.3622 3.5234 3.5334 5.1068 5.1088 9.9568 9.9645 10.9323 10.9410 11.7081 11.7530 11.9105 11.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4863-0.3706 ( 3022 PWs) bands (ev): -20.6714 -20.6714 -17.6300 -17.6298 -14.0754 -14.0730 -14.0243 -14.0243 -7.4031 -7.3490 -5.5683 -5.5048 -5.4022 -5.4020 -1.9236 -1.9175 -1.2791 -1.2428 -0.9226 -0.8549 -0.6254 -0.6231 2.9593 2.9923 3.0689 3.0692 3.3673 3.3807 3.5427 3.5473 5.0295 5.0306 9.9637 9.9732 10.8974 10.9108 11.7428 11.7890 11.9738 11.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4863-0.1853 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6290 -17.6287 -14.0816 -14.0784 -14.0191 -14.0180 -7.3698 -7.3256 -5.4993 -5.4519 -5.3650 -5.3565 -1.9004 -1.8773 -1.2187 -1.2140 -0.9961 -0.9509 -0.6288 -0.6041 2.8016 2.8260 3.0543 3.0599 3.3637 3.3890 3.4930 3.5107 4.8565 4.8591 10.0471 10.0566 11.0788 11.0897 11.5229 11.5680 12.1207 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3076-0.0491 ( 3041 PWs) bands (ev): -20.6950 -20.6950 -17.6316 -17.6314 -14.0497 -14.0488 -14.0046 -14.0043 -7.3363 -7.3273 -5.4551 -5.4192 -5.3356 -5.3251 -1.8645 -1.8122 -1.2269 -1.2146 -0.9695 -0.9574 -0.6789 -0.6574 2.6279 2.6334 3.0301 3.0441 3.3654 3.3736 3.4660 3.4821 4.7545 4.7555 10.2502 10.2649 11.0044 11.0237 11.4155 11.4489 11.8738 11.8990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3076 0.1362 ( 3040 PWs) bands (ev): -20.6908 -20.6908 -17.6240 -17.6238 -14.0663 -14.0639 -14.0177 -14.0166 -7.3339 -7.3165 -5.4317 -5.3965 -5.3590 -5.3229 -1.9593 -1.9131 -1.2032 -1.1755 -0.9733 -0.9499 -0.6921 -0.6696 2.6955 2.7053 3.2055 3.2126 3.2569 3.2680 3.4347 3.4566 4.8119 4.8134 10.0717 10.0778 11.0652 11.0923 11.5219 11.5706 11.9542 11.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3076 0.3215 ( 3042 PWs) bands (ev): -20.6805 -20.6805 -17.6189 -17.6187 -14.0831 -14.0814 -14.0367 -14.0367 -7.3413 -7.3192 -5.4448 -5.4290 -5.3472 -5.3435 -2.0165 -2.0063 -1.1627 -1.1244 -0.9616 -0.9479 -0.6990 -0.6988 2.8074 2.8089 3.1878 3.1913 3.3187 3.3527 3.4451 3.4521 4.9115 4.9118 9.9343 9.9372 10.9273 10.9606 11.9075 11.9598 12.1552 12.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3076-0.6051 ( 3029 PWs) bands (ev): -20.6744 -20.6744 -17.6214 -17.6211 -14.0984 -14.0948 -14.0314 -14.0297 -7.3617 -7.3199 -5.4762 -5.4197 -5.3955 -5.3567 -1.9875 -1.9668 -1.1696 -1.1570 -1.0157 -0.9939 -0.6451 -0.6188 2.8923 2.9167 3.1579 3.1736 3.2981 3.3228 3.4722 3.4881 4.9182 4.9212 10.0142 10.0188 10.9585 10.9874 11.6567 11.7111 12.2027 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3076-0.4198 ( 3032 PWs) bands (ev): -20.6787 -20.6787 -17.6290 -17.6287 -14.0816 -14.0784 -14.0191 -14.0180 -7.3698 -7.3256 -5.4993 -5.4519 -5.3650 -5.3565 -1.9004 -1.8773 -1.2187 -1.2140 -0.9961 -0.9509 -0.6288 -0.6041 2.8016 2.8260 3.0543 3.0599 3.3637 3.3890 3.4930 3.5107 4.8565 4.8591 10.0471 10.0566 11.0788 11.0897 11.5229 11.5680 12.1207 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3076-0.2344 ( 3036 PWs) bands (ev): -20.6890 -20.6890 -17.6341 -17.6339 -14.0489 -14.0472 -14.0138 -14.0138 -7.3542 -7.3334 -5.4802 -5.4705 -5.3317 -5.3317 -1.8345 -1.8279 -1.2218 -1.2197 -0.9404 -0.9061 -0.6735 -0.6730 2.6553 2.6650 2.9677 2.9685 3.4064 3.4400 3.5083 3.5158 4.7915 4.7917 10.0927 10.1050 11.0525 11.0602 11.6681 11.6985 11.9928 12.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1933 0.1474 ( 3028 PWs) bands (ev): -20.6932 -20.6932 -17.6417 -17.6417 -14.0310 -14.0310 -14.0022 -14.0022 -7.3505 -7.3505 -5.4995 -5.4995 -5.3136 -5.3136 -1.7300 -1.7300 -1.2789 -1.2789 -0.9123 -0.9123 -0.6608 -0.6608 2.6146 2.6146 2.8503 2.8503 3.4418 3.4418 3.5496 3.5496 4.7357 4.7357 10.2898 10.2898 11.1002 11.1002 11.6274 11.6274 11.9344 11.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1933 0.3327 ( 3028 PWs) bands (ev): -20.6889 -20.6889 -17.6342 -17.6340 -14.0552 -14.0529 -14.0080 -14.0074 -7.3589 -7.3273 -5.4943 -5.4592 -5.3377 -5.3149 -1.8399 -1.7967 -1.2713 -1.2588 -0.9696 -0.9266 -0.6435 -0.6212 2.7074 2.7243 2.9508 2.9600 3.4015 3.4439 3.4647 3.4959 4.7777 4.7792 10.1767 10.1875 11.1809 11.1958 11.3999 11.4688 11.9816 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1933 0.5180 ( 3027 PWs) bands (ev): -20.6804 -20.6804 -17.6190 -17.6188 -14.0889 -14.0852 -14.0329 -14.0308 -7.3451 -7.3143 -5.4554 -5.4233 -5.3642 -5.3126 -2.0257 -1.9924 -1.1861 -1.1506 -1.0134 -0.9674 -0.6695 -0.6439 2.8814 2.9026 3.1422 3.1508 3.3013 3.3438 3.4174 3.4473 4.8972 4.8996 9.9630 9.9655 11.1410 11.1604 11.6266 11.6948 12.0776 12.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1933-0.4086 ( 3016 PWs) bands (ev): -20.6762 -20.6762 -17.6113 -17.6113 -14.0994 -14.0994 -14.0481 -14.0481 -7.3237 -7.3237 -5.4360 -5.4360 -5.3265 -5.3265 -2.1034 -2.1034 -1.0824 -1.0824 -1.0061 -1.0061 -0.7124 -0.7124 2.9557 2.9557 3.2143 3.2143 3.2719 3.2719 3.4538 3.4538 4.9760 4.9760 9.9001 9.9001 10.9203 10.9203 12.0607 12.0607 12.2595 12.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3720 0.0982 ( 3028 PWs) bands (ev): -20.6889 -20.6889 -17.6342 -17.6340 -14.0552 -14.0529 -14.0080 -14.0074 -7.3589 -7.3273 -5.4943 -5.4592 -5.3377 -5.3149 -1.8399 -1.7967 -1.2713 -1.2588 -0.9696 -0.9266 -0.6435 -0.6212 2.7074 2.7243 2.9508 2.9600 3.4015 3.4439 3.4647 3.4959 4.7777 4.7792 10.1767 10.1875 11.1809 11.1958 11.3999 11.4688 11.9816 12.0070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3720 0.2836 ( 3017 PWs) bands (ev): -20.6877 -20.6877 -17.6327 -17.6326 -14.0485 -14.0462 -14.0059 -14.0059 -7.3893 -7.3344 -5.5622 -5.5041 -5.3369 -5.3178 -1.8903 -1.8472 -1.3194 -1.3055 -0.8936 -0.8328 -0.6627 -0.6603 2.8839 2.8882 2.8943 2.9181 3.3505 3.3611 3.5713 3.5739 4.9280 4.9293 9.9858 9.9935 11.0430 11.0454 11.5718 11.6071 11.8700 11.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3720 0.4689 ( 3022 PWs) bands (ev): -20.6798 -20.6798 -17.6257 -17.6255 -14.0621 -14.0590 -14.0220 -14.0208 -7.3931 -7.3428 -5.5612 -5.5015 -5.3829 -5.3604 -1.9903 -1.9668 -1.2908 -1.2609 -0.8943 -0.8406 -0.6675 -0.6541 2.9650 2.9806 3.1014 3.1297 3.3184 3.3381 3.5230 3.5332 5.0653 5.0668 9.8588 9.8624 11.1113 11.1208 11.6377 11.6728 11.9236 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3720-0.4577 ( 3025 PWs) bands (ev): -20.6731 -20.6731 -17.6200 -17.6198 -14.0794 -14.0781 -14.0402 -14.0402 -7.3767 -7.3385 -5.5239 -5.4537 -5.4051 -5.3852 -2.0371 -2.0287 -1.2099 -1.1767 -0.9376 -0.8908 -0.6812 -0.6805 3.0176 3.0583 3.1970 3.2001 3.2619 3.2759 3.5040 3.5080 5.0729 5.0736 9.8808 9.8847 10.9761 10.9981 11.8914 11.9254 11.9948 12.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3720-0.2724 ( 3029 PWs) bands (ev): -20.6744 -20.6744 -17.6214 -17.6211 -14.0984 -14.0948 -14.0314 -14.0297 -7.3617 -7.3199 -5.4762 -5.4197 -5.3955 -5.3567 -1.9875 -1.9668 -1.1696 -1.1570 -1.0157 -0.9939 -0.6451 -0.6188 2.8923 2.9167 3.1579 3.1736 3.2981 3.3228 3.4722 3.4881 4.9182 4.9212 10.0142 10.0188 10.9585 10.9874 11.6567 11.7111 12.2027 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3720-0.0871 ( 3030 PWs) bands (ev): -20.6823 -20.6823 -17.6285 -17.6282 -14.0858 -14.0826 -14.0151 -14.0140 -7.3471 -7.3177 -5.4166 -5.4076 -5.3916 -5.3555 -1.8841 -1.8524 -1.2307 -1.1962 -1.0259 -1.0035 -0.6164 -0.5846 2.7324 2.7500 3.1266 3.1342 3.2668 3.2759 3.5015 3.5132 4.7595 4.7631 10.1832 10.1925 11.2143 11.2402 11.3829 11.4601 12.0583 12.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5507 0.0491 ( 3027 PWs) bands (ev): -20.6804 -20.6804 -17.6190 -17.6188 -14.0889 -14.0852 -14.0329 -14.0308 -7.3451 -7.3143 -5.4554 -5.4233 -5.3642 -5.3126 -2.0257 -1.9924 -1.1861 -1.1506 -1.0134 -0.9674 -0.6695 -0.6439 2.8814 2.9026 3.1422 3.1508 3.3013 3.3438 3.4174 3.4473 4.8972 4.8996 9.9630 9.9655 11.1410 11.1604 11.6266 11.6948 12.0776 12.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5507 0.2344 ( 3022 PWs) bands (ev): -20.6798 -20.6798 -17.6257 -17.6255 -14.0621 -14.0590 -14.0220 -14.0208 -7.3931 -7.3428 -5.5612 -5.5015 -5.3829 -5.3604 -1.9903 -1.9668 -1.2908 -1.2609 -0.8943 -0.8406 -0.6675 -0.6541 2.9650 2.9806 3.1014 3.1297 3.3184 3.3381 3.5230 3.5332 5.0653 5.0668 9.8588 9.8624 11.1113 11.1208 11.6377 11.6728 11.9236 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5507 0.4198 ( 3021 PWs) bands (ev): -20.6732 -20.6732 -17.6347 -17.6345 -14.0411 -14.0394 -14.0129 -14.0129 -7.4370 -7.3946 -5.6420 -5.5934 -5.4513 -5.4457 -1.9542 -1.9449 -1.4022 -1.3612 -0.7609 -0.7176 -0.6261 -0.6211 3.0042 3.0065 3.1149 3.1470 3.4315 3.4394 3.5929 3.5937 5.2501 5.2510 9.7995 9.8006 11.1160 11.1289 11.6139 11.6182 11.7983 11.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5507-0.5068 ( 3012 PWs) bands (ev): -20.6671 -20.6671 -17.6372 -17.6369 -14.0379 -14.0366 -14.0244 -14.0243 -7.4441 -7.4073 -5.6522 -5.6018 -5.4830 -5.4778 -1.9490 -1.9250 -1.4166 -1.3663 -0.7313 -0.6924 -0.6183 -0.6130 3.0706 3.1088 3.1260 3.1321 3.4488 3.4595 3.5572 3.5598 5.2712 5.2719 9.8476 9.8500 11.1210 11.1258 11.6073 11.6162 11.7967 11.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5507-0.3215 ( 3016 PWs) bands (ev): -20.6677 -20.6677 -17.6306 -17.6302 -14.0746 -14.0717 -14.0260 -14.0247 -7.4154 -7.3627 -5.5881 -5.5112 -5.4538 -5.4274 -1.9354 -1.9311 -1.3161 -1.2671 -0.8934 -0.8294 -0.6177 -0.6037 3.0422 3.0924 3.1193 3.1348 3.3498 3.3622 3.5234 3.5334 5.1068 5.1088 9.9568 9.9645 10.9323 10.9410 11.7081 11.7530 11.9105 11.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5507-0.1362 ( 3029 PWs) bands (ev): -20.6744 -20.6744 -17.6214 -17.6211 -14.0984 -14.0948 -14.0314 -14.0297 -7.3617 -7.3199 -5.4762 -5.4197 -5.3955 -5.3567 -1.9875 -1.9668 -1.1696 -1.1570 -1.0157 -0.9939 -0.6451 -0.6188 2.8923 2.9167 3.1579 3.1736 3.2981 3.3228 3.4722 3.4881 4.9182 4.9212 10.0142 10.0188 10.9585 10.9874 11.6567 11.7111 12.2027 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3427 0.2947 ( 3016 PWs) bands (ev): -20.6762 -20.6762 -17.6113 -17.6113 -14.0994 -14.0994 -14.0481 -14.0481 -7.3237 -7.3237 -5.4360 -5.4360 -5.3265 -5.3265 -2.1034 -2.1034 -1.0824 -1.0824 -1.0061 -1.0061 -0.7124 -0.7124 2.9557 2.9557 3.2143 3.2143 3.2719 3.2719 3.4538 3.4538 4.9760 4.9760 9.9001 9.9001 10.9203 10.9203 12.0607 12.0607 12.2595 12.2595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3427 0.4800 ( 3025 PWs) bands (ev): -20.6731 -20.6731 -17.6200 -17.6198 -14.0794 -14.0781 -14.0402 -14.0402 -7.3767 -7.3385 -5.5239 -5.4537 -5.4051 -5.3852 -2.0371 -2.0287 -1.2099 -1.1767 -0.9376 -0.8908 -0.6812 -0.6805 3.0176 3.0583 3.1970 3.2001 3.2619 3.2759 3.5040 3.5080 5.0729 5.0736 9.8808 9.8847 10.9761 10.9981 11.8914 11.9254 11.9948 12.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3427 0.6653 ( 3012 PWs) bands (ev): -20.6671 -20.6671 -17.6372 -17.6369 -14.0379 -14.0366 -14.0244 -14.0243 -7.4441 -7.4073 -5.6522 -5.6018 -5.4830 -5.4778 -1.9490 -1.9250 -1.4166 -1.3663 -0.7313 -0.6924 -0.6183 -0.6130 3.0706 3.1088 3.1260 3.1321 3.4488 3.4595 3.5572 3.5598 5.2712 5.2719 9.8476 9.8500 11.1210 11.1258 11.6073 11.6162 11.7967 11.8144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3427-0.2612 ( 3026 PWs) bands (ev): -20.6641 -20.6641 -17.6456 -17.6456 -14.0168 -14.0168 -14.0159 -14.0159 -7.4599 -7.4599 -5.6974 -5.6974 -5.5132 -5.5132 -1.9267 -1.9267 -1.4531 -1.4531 -0.6307 -0.6307 -0.5639 -0.5639 3.0852 3.0852 3.1136 3.1136 3.5484 3.5484 3.5907 3.5907 5.3728 5.3728 9.8180 9.8180 11.4026 11.4026 11.4778 11.4778 11.5221 11.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.1547 ev ! total energy = -172.79203768 Ry Harris-Foulkes estimate = -172.79203769 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.48257806 Ry hartree contribution = 53.91199408 Ry xc contribution = -47.76119165 Ry ewald contribution = -104.46026206 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file BaCO3.save init_run : 10.97s CPU 29.82s WALL ( 1 calls) electrons : 283.25s CPU 289.07s WALL ( 1 calls) Called by init_run: wfcinit : 6.48s CPU 8.88s WALL ( 1 calls) potinit : 0.87s CPU 3.33s WALL ( 1 calls) Called by electrons: c_bands : 250.06s CPU 252.29s WALL ( 17 calls) sum_band : 30.16s CPU 31.13s WALL ( 17 calls) v_of_rho : 0.37s CPU 1.44s WALL ( 18 calls) v_h : 0.05s CPU 0.08s WALL ( 18 calls) v_xc : 0.31s CPU 0.80s WALL ( 18 calls) newd : 2.17s CPU 2.50s WALL ( 18 calls) mix_rho : 0.56s CPU 2.02s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.74s WALL ( 3920 calls) cegterg : 242.28s CPU 244.11s WALL ( 1904 calls) Called by sum_band: sum_band:bec : 1.82s CPU 2.67s WALL ( 1904 calls) addusdens : 0.93s CPU 1.01s WALL ( 17 calls) Called by *egterg: h_psi : 129.10s CPU 133.29s WALL ( 8078 calls) s_psi : 9.87s CPU 10.32s WALL ( 8078 calls) g_psi : 0.19s CPU 0.27s WALL ( 6062 calls) cdiaghg : 65.39s CPU 65.61s WALL ( 7966 calls) cegterg:over : 18.56s CPU 16.66s WALL ( 6062 calls) cegterg:upda : 1.54s CPU 3.36s WALL ( 6062 calls) cegterg:last : 0.77s CPU 1.50s WALL ( 1962 calls) Called by h_psi: h_psi:vloc : 107.29s CPU 110.44s WALL ( 8078 calls) h_psi:vnl : 21.65s CPU 22.48s WALL ( 8078 calls) add_vuspsi : 5.09s CPU 7.90s WALL ( 8078 calls) General routines calbec : 21.97s CPU 19.04s WALL ( 9982 calls) fft : 0.93s CPU 2.65s WALL ( 542 calls) ffts : 0.35s CPU 0.84s WALL ( 140 calls) fftw : 119.11s CPU 121.05s WALL ( 984560 calls) interpolate : 0.54s CPU 1.05s WALL ( 140 calls) Parallel routines fft_scatter : 86.29s CPU 84.42s WALL ( 985242 calls) PWSCF : 5m 6.13s CPU 6m11.87s WALL This run was terminated on: 19:55:53 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=