Program PWSCF v.5.1.1 starts on 8Oct2015 at 19:34:27 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 6 1016 443 72 Max 35 21 7 1023 466 76 Sum 1665 979 291 48927 21643 3573 bravais-lattice index = 14 lattice parameter (alat) = 8.3628 a.u. unit-cell volume = 497.0713 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.362769 celldm(2)= 1.000000 celldm(3)= 1.005562 celldm(4)= 0.346825 celldm(5)= 0.346825 celldm(6)= 0.364276 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.364276 0.931291 0.000000 ) a(3) = ( 0.348754 0.238069 0.912605 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.391152 -0.280113 ) b(2) = ( 0.000000 1.073778 -0.280113 ) b(3) = ( 0.000000 0.000000 1.095764 ) PseudoPot. # 1 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. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 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 0.1826273), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3652546), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5478819), wk = 0.0046296 k( 5) = ( 0.0000000 0.1789630 -0.0466856), wk = 0.0092593 k( 6) = ( 0.0000000 0.1789630 0.1359418), wk = 0.0092593 k( 7) = ( 0.0000000 0.1789630 0.3185691), wk = 0.0092593 k( 8) = ( 0.0000000 0.1789630 -0.5945675), wk = 0.0092593 k( 9) = ( 0.0000000 0.1789630 -0.4119402), wk = 0.0092593 k( 10) = ( 0.0000000 0.1789630 -0.2293129), wk = 0.0092593 k( 11) = ( 0.0000000 0.3579261 -0.0933711), wk = 0.0092593 k( 12) = ( 0.0000000 0.3579261 0.0892562), wk = 0.0092593 k( 13) = ( 0.0000000 0.3579261 0.2718835), wk = 0.0092593 k( 14) = ( 0.0000000 0.3579261 -0.6412531), wk = 0.0092593 k( 15) = ( 0.0000000 0.3579261 -0.4586257), wk = 0.0092593 k( 16) = ( 0.0000000 0.3579261 -0.2759984), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5368891 0.1400567), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5368891 0.3226840), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5368891 0.5053113), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5368891 -0.4078253), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0651919 -0.0466856), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0651919 0.1359418), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0651919 0.3185691), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0651919 -0.5945675), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0651919 -0.4119402), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0651919 -0.2293129), wk = 0.0092593 k( 27) = ( 0.1666667 0.1137711 -0.0933711), wk = 0.0092593 k( 28) = ( 0.1666667 0.1137711 0.0892562), wk = 0.0092593 k( 29) = ( 0.1666667 0.1137711 0.2718835), wk = 0.0092593 k( 30) = ( 0.1666667 0.1137711 -0.6412531), wk = 0.0092593 k( 31) = ( 0.1666667 0.1137711 -0.4586257), wk = 0.0092593 k( 32) = ( 0.1666667 0.1137711 -0.2759984), wk = 0.0092593 k( 33) = ( 0.1666667 0.2927341 -0.1400567), wk = 0.0092593 k( 34) = ( 0.1666667 0.2927341 0.0425707), wk = 0.0092593 k( 35) = ( 0.1666667 0.2927341 0.2251980), wk = 0.0092593 k( 36) = ( 0.1666667 0.2927341 -0.6879386), wk = 0.0092593 k( 37) = ( 0.1666667 0.2927341 -0.5053113), wk = 0.0092593 k( 38) = ( 0.1666667 0.2927341 -0.3226840), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6020810 0.0933711), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6020810 0.2759984), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6020810 0.4586257), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6020810 -0.4545108), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6020810 -0.2718835), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6020810 -0.0892562), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4231180 0.0466856), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4231180 0.2293129), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4231180 0.4119402), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4231180 -0.5011964), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4231180 -0.3185691), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4231180 -0.1359418), wk = 0.0092593 k( 51) = ( 0.1666667 -0.2441550 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.2441550 0.1826273), wk = 0.0092593 k( 53) = ( 0.1666667 -0.2441550 0.3652546), wk = 0.0092593 k( 54) = ( 0.1666667 -0.2441550 -0.5478819), wk = 0.0092593 k( 55) = ( 0.1666667 -0.2441550 -0.3652546), wk = 0.0092593 k( 56) = ( 0.1666667 -0.2441550 -0.1826273), wk = 0.0092593 k( 57) = ( 0.3333333 -0.1303839 -0.0933711), wk = 0.0092593 k( 58) = ( 0.3333333 -0.1303839 0.0892562), wk = 0.0092593 k( 59) = ( 0.3333333 -0.1303839 0.2718835), wk = 0.0092593 k( 60) = ( 0.3333333 -0.1303839 -0.6412531), wk = 0.0092593 k( 61) = ( 0.3333333 -0.1303839 -0.4586257), wk = 0.0092593 k( 62) = ( 0.3333333 -0.1303839 -0.2759984), wk = 0.0092593 k( 63) = ( 0.3333333 0.0485791 -0.1400567), wk = 0.0092593 k( 64) = ( 0.3333333 0.0485791 0.0425707), wk = 0.0092593 k( 65) = ( 0.3333333 0.0485791 0.2251980), wk = 0.0092593 k( 66) = ( 0.3333333 0.0485791 -0.6879386), wk = 0.0092593 k( 67) = ( 0.3333333 0.0485791 -0.5053113), wk = 0.0092593 k( 68) = ( 0.3333333 0.0485791 -0.3226840), wk = 0.0092593 k( 69) = ( 0.3333333 0.2275422 -0.1867422), wk = 0.0092593 k( 70) = ( 0.3333333 0.2275422 -0.0041149), wk = 0.0092593 k( 71) = ( 0.3333333 0.2275422 0.1785124), wk = 0.0092593 k( 72) = ( 0.3333333 0.2275422 -0.7346242), wk = 0.0092593 k( 73) = ( 0.3333333 0.2275422 -0.5519968), wk = 0.0092593 k( 74) = ( 0.3333333 0.2275422 -0.3693695), wk = 0.0092593 k( 75) = ( 0.3333333 -0.6672730 0.0466856), wk = 0.0092593 k( 76) = ( 0.3333333 -0.6672730 0.2293129), wk = 0.0092593 k( 77) = ( 0.3333333 -0.6672730 0.4119402), wk = 0.0092593 k( 78) = ( 0.3333333 -0.6672730 -0.5011964), wk = 0.0092593 k( 79) = ( 0.3333333 -0.6672730 -0.3185691), wk = 0.0092593 k( 80) = ( 0.3333333 -0.6672730 -0.1359418), wk = 0.0092593 k( 81) = ( 0.3333333 -0.4883100 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.4883100 0.1826273), wk = 0.0092593 k( 83) = ( 0.3333333 -0.4883100 0.3652546), wk = 0.0092593 k( 84) = ( 0.3333333 -0.4883100 -0.5478819), wk = 0.0092593 k( 85) = ( 0.3333333 -0.4883100 -0.3652546), wk = 0.0092593 k( 86) = ( 0.3333333 -0.4883100 -0.1826273), wk = 0.0092593 k( 87) = ( 0.3333333 -0.3093469 -0.0466856), wk = 0.0092593 k( 88) = ( 0.3333333 -0.3093469 0.1359418), wk = 0.0092593 k( 89) = ( 0.3333333 -0.3093469 0.3185691), wk = 0.0092593 k( 90) = ( 0.3333333 -0.3093469 -0.5945675), wk = 0.0092593 k( 91) = ( 0.3333333 -0.3093469 -0.4119402), wk = 0.0092593 k( 92) = ( 0.3333333 -0.3093469 -0.2293129), wk = 0.0092593 k( 93) = ( -0.5000000 0.1955758 0.1400567), wk = 0.0046296 k( 94) = ( -0.5000000 0.1955758 0.3226840), wk = 0.0092593 k( 95) = ( -0.5000000 0.1955758 0.5053113), wk = 0.0092593 k( 96) = ( -0.5000000 0.1955758 -0.4078253), wk = 0.0046296 k( 97) = ( -0.5000000 0.3745389 0.0933711), wk = 0.0092593 k( 98) = ( -0.5000000 0.3745389 0.2759984), wk = 0.0092593 k( 99) = ( -0.5000000 0.3745389 0.4586257), wk = 0.0092593 k( 100) = ( -0.5000000 0.3745389 -0.4545108), wk = 0.0092593 k( 101) = ( -0.5000000 0.3745389 -0.2718835), wk = 0.0092593 k( 102) = ( -0.5000000 0.3745389 -0.0892562), wk = 0.0092593 k( 103) = ( -0.5000000 0.5535019 0.0466856), wk = 0.0092593 k( 104) = ( -0.5000000 0.5535019 0.2293129), wk = 0.0092593 k( 105) = ( -0.5000000 0.5535019 0.4119402), wk = 0.0092593 k( 106) = ( -0.5000000 0.5535019 -0.5011964), wk = 0.0092593 k( 107) = ( -0.5000000 0.5535019 -0.3185691), wk = 0.0092593 k( 108) = ( -0.5000000 0.5535019 -0.1359418), wk = 0.0092593 k( 109) = ( -0.5000000 -0.3413133 0.2801133), wk = 0.0046296 k( 110) = ( -0.5000000 -0.3413133 0.4627406), wk = 0.0092593 k( 111) = ( -0.5000000 -0.3413133 0.6453680), wk = 0.0092593 k( 112) = ( -0.5000000 -0.3413133 -0.2677686), 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: 48927 G-vectors FFT dimensions: ( 48, 48, 50) Smooth grid: 21643 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 118, 34) NL pseudopotentials 0.07 Mb ( 59, 76) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1017) G-vector shells 0.01 Mb ( 996) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 118, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.98116, renormalised to 26.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 269.7 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 294.5 secs total energy = -143.68579942 Ry Harris-Foulkes estimate = -143.91226850 Ry estimated scf accuracy < 0.57934539 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 2.5 total cpu time spent up to now is 365.4 secs total energy = -143.66789625 Ry Harris-Foulkes estimate = -143.72731034 Ry estimated scf accuracy < 0.11597751 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.5 total cpu time spent up to now is 385.1 secs total energy = -143.71672338 Ry Harris-Foulkes estimate = -143.73760943 Ry estimated scf accuracy < 0.04196726 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 939.8 secs total energy = -143.72547130 Ry Harris-Foulkes estimate = -143.72687993 Ry estimated scf accuracy < 0.00669224 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 3.8 total cpu time spent up to now is 952.8 secs total energy = -143.72645950 Ry Harris-Foulkes estimate = -143.72673736 Ry estimated scf accuracy < 0.00111667 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 5.1 total cpu time spent up to now is 965.1 secs total energy = -143.72636546 Ry Harris-Foulkes estimate = -143.72653215 Ry estimated scf accuracy < 0.00041720 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.5 total cpu time spent up to now is 978.1 secs total energy = -143.72651336 Ry Harris-Foulkes estimate = -143.72654742 Ry estimated scf accuracy < 0.00010471 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 987.3 secs total energy = -143.72651995 Ry Harris-Foulkes estimate = -143.72652420 Ry estimated scf accuracy < 0.00001578 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1000.0 secs total energy = -143.72652609 Ry Harris-Foulkes estimate = -143.72652604 Ry estimated scf accuracy < 0.00000104 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.8 total cpu time spent up to now is 1009.1 secs total energy = -143.72652606 Ry Harris-Foulkes estimate = -143.72652613 Ry estimated scf accuracy < 0.00000061 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1020.9 secs total energy = -143.72652629 Ry Harris-Foulkes estimate = -143.72652625 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.82E-11, avg # of iterations = 3.7 total cpu time spent up to now is 1032.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2695 PWs) bands (ev): -26.5838 -26.5838 -26.1781 -26.1781 -21.2733 -21.2733 -10.1889 -10.1889 -9.9418 -9.9418 -9.9005 -9.9005 -7.0612 -7.0612 -6.8503 -6.8503 -6.1438 -6.1438 -5.1581 -5.1581 -0.9308 -0.9308 0.3279 0.3279 3.0997 3.0997 6.6711 6.6711 7.3705 7.3705 10.0741 10.0741 10.1782 10.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826 ( 2698 PWs) bands (ev): -26.5672 -26.5672 -26.1943 -26.1943 -21.2730 -21.2730 -10.2114 -10.1985 -9.9666 -9.9661 -9.9178 -9.9027 -7.0580 -7.0541 -6.8461 -6.8400 -6.1261 -6.1216 -5.1607 -5.1606 -0.8986 -0.8967 0.3205 0.3227 3.2801 3.2804 6.5908 6.5957 7.4598 7.4657 10.1075 10.1087 10.1544 10.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3653 ( 2704 PWs) bands (ev): -26.5288 -26.5288 -26.2318 -26.2318 -21.2723 -21.2723 -10.2509 -10.2380 -10.0179 -10.0113 -9.9228 -9.9148 -7.0742 -7.0716 -6.8119 -6.8069 -6.0815 -6.0770 -5.1659 -5.1658 -0.8261 -0.8241 0.3009 0.3033 3.6851 3.6854 6.5325 6.5366 7.4530 7.4582 10.0412 10.0429 10.0937 10.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5479 ( 2696 PWs) bands (ev): -26.5053 -26.5053 -26.2549 -26.2549 -21.2720 -21.2720 -10.2679 -10.2679 -10.0343 -10.0343 -9.9219 -9.9219 -7.0890 -7.0890 -6.7888 -6.7888 -6.0545 -6.0545 -5.1685 -5.1685 -0.7852 -0.7852 0.2883 0.2883 3.9185 3.9185 6.5553 6.5553 7.3294 7.3294 10.0324 10.0324 10.0575 10.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.0467 ( 2696 PWs) bands (ev): -26.5678 -26.5678 -26.1928 -26.1928 -21.2765 -21.2765 -10.2043 -10.1941 -9.9592 -9.9488 -9.9067 -9.8956 -6.9862 -6.9850 -6.8790 -6.8771 -6.1386 -6.1376 -5.2195 -5.2172 -0.8890 -0.8888 0.2333 0.2344 3.2824 3.2835 6.8183 6.8203 7.4780 7.4820 9.7691 9.7696 10.2880 10.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790 0.1359 ( 2704 PWs) bands (ev): -26.5603 -26.5603 -26.1994 -26.1994 -21.2766 -21.2766 -10.2165 -10.2057 -9.9730 -9.9665 -9.9190 -9.9106 -6.9988 -6.9942 -6.8606 -6.8524 -6.1065 -6.1014 -5.2279 -5.2257 -0.8800 -0.8790 0.2321 0.2339 3.3156 3.3168 6.6810 6.6858 7.6035 7.6105 9.9533 9.9543 10.3486 10.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790 0.3186 ( 2707 PWs) bands (ev): -26.5307 -26.5307 -26.2272 -26.2272 -21.2775 -21.2775 -10.2463 -10.2379 -10.0142 -10.0117 -9.9332 -9.9263 -7.0258 -7.0225 -6.8111 -6.8032 -6.0635 -6.0574 -5.2295 -5.2275 -0.8531 -0.8518 0.2377 0.2397 3.6247 3.6255 6.5938 6.5976 7.6747 7.6810 9.8717 9.8757 10.3146 10.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.5946 ( 2698 PWs) bands (ev): -26.5053 -26.5053 -26.2518 -26.2518 -21.2783 -21.2783 -10.2634 -10.2602 -10.0377 -10.0348 -9.9359 -9.9328 -7.0412 -7.0388 -6.7841 -6.7790 -6.0512 -6.0479 -5.2227 -5.2210 -0.8343 -0.8330 0.2442 0.2453 3.9364 3.9369 6.6651 6.6670 7.5102 7.5119 9.7617 9.7666 10.3034 10.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.4119 ( 2692 PWs) bands (ev): -26.5156 -26.5156 -26.2425 -26.2424 -21.2782 -21.2782 -10.2525 -10.2382 -10.0218 -10.0158 -9.9365 -9.9234 -7.0267 -7.0236 -6.8034 -6.8010 -6.0855 -6.0835 -5.2159 -5.2141 -0.8440 -0.8432 0.2457 0.2468 3.8970 3.8976 6.7747 6.7799 7.4252 7.4304 9.6927 9.6963 10.3053 10.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.2293 ( 2698 PWs) bands (ev): -26.5479 -26.5479 -26.2120 -26.2120 -21.2773 -21.2773 -10.2217 -10.2062 -9.9791 -9.9702 -9.9285 -9.9048 -6.9978 -6.9935 -6.8537 -6.8500 -6.1311 -6.1282 -5.2141 -5.2122 -0.8721 -0.8717 0.2403 0.2417 3.5534 3.5543 6.8229 6.8277 7.4739 7.4800 9.6514 9.6531 10.2891 10.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3579-0.0934 ( 2710 PWs) bands (ev): -26.5313 -26.5313 -26.2269 -26.2268 -21.2830 -21.2830 -10.2288 -10.2190 -9.9853 -9.9731 -9.9003 -9.8894 -6.9545 -6.9541 -6.8263 -6.8250 -6.0655 -6.0640 -5.3918 -5.3891 -0.8058 -0.8056 0.0509 0.0519 3.6958 3.6972 7.1035 7.1050 7.7876 7.7917 9.0910 9.0914 10.6847 10.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3579 0.0893 ( 2710 PWs) bands (ev): -26.5323 -26.5323 -26.2239 -26.2239 -21.2847 -21.2847 -10.2399 -10.2263 -9.9956 -9.9814 -9.9110 -9.9077 -6.9501 -6.9491 -6.8132 -6.8105 -6.0433 -6.0402 -5.3914 -5.3881 -0.8424 -0.8402 0.0739 0.0754 3.6318 3.6337 6.9163 6.9193 7.9899 7.9961 9.3616 9.3634 10.6989 10.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3579 0.2719 ( 2699 PWs) bands (ev): -26.5198 -26.5198 -26.2327 -26.2327 -21.2887 -21.2887 -10.2593 -10.2498 -10.0189 -10.0119 -9.9370 -9.9331 -6.9451 -6.9434 -6.7843 -6.7796 -6.0257 -6.0216 -5.3671 -5.3642 -0.9050 -0.9030 0.1271 0.1281 3.7699 3.7713 6.7715 6.7736 8.1640 8.1701 9.5953 9.5990 10.5113 10.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3579-0.6413 ( 2700 PWs) bands (ev): -26.5051 -26.5051 -26.2456 -26.2456 -21.2910 -21.2910 -10.2680 -10.2654 -10.0355 -10.0321 -9.9478 -9.9429 -6.9463 -6.9444 -6.7661 -6.7604 -6.0305 -6.0266 -5.3442 -5.3421 -0.9325 -0.9313 0.1594 0.1604 3.9812 3.9817 6.7738 6.7752 8.1592 8.1632 9.5684 9.5743 10.3530 10.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3579-0.4586 ( 2703 PWs) bands (ev): -26.5038 -26.5038 -26.2490 -26.2489 -21.2894 -21.2894 -10.2608 -10.2509 -10.0248 -10.0157 -9.9461 -9.9304 -6.9550 -6.9532 -6.7735 -6.7683 -6.0479 -6.0446 -5.3515 -5.3487 -0.9001 -0.8971 0.1386 0.1406 4.0531 4.0538 6.9259 6.9289 7.9560 7.9581 9.3327 9.3371 10.5258 10.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3579-0.2760 ( 2702 PWs) bands (ev): -26.5175 -26.5175 -26.2389 -26.2389 -21.2854 -21.2854 -10.2393 -10.2298 -9.9973 -9.9855 -9.9250 -9.9040 -6.9585 -6.9576 -6.8043 -6.8014 -6.0656 -6.0632 -5.3746 -5.3719 -0.8368 -0.8339 0.0835 0.0852 3.9056 3.9061 7.1137 7.1171 7.7571 7.7614 9.0864 9.0879 10.6476 10.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5369 0.1401 ( 2716 PWs) bands (ev): -26.5095 -26.5095 -26.2474 -26.2474 -21.2863 -21.2863 -10.2380 -10.2380 -9.9907 -9.9907 -9.8897 -9.8897 -6.9827 -6.9827 -6.7686 -6.7686 -5.9505 -5.9505 -5.5415 -5.5415 -0.7645 -0.7645 -0.0369 -0.0369 3.9339 3.9339 7.2301 7.2301 8.0738 8.0738 8.7123 8.7123 10.8657 10.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5369 0.3227 ( 2707 PWs) bands (ev): -26.5084 -26.5084 -26.2462 -26.2462 -21.2890 -21.2890 -10.2520 -10.2423 -10.0047 -9.9944 -9.9092 -9.9017 -6.9678 -6.9663 -6.7600 -6.7572 -5.9655 -5.9634 -5.5123 -5.5092 -0.8265 -0.8221 0.0065 0.0093 3.9485 3.9498 7.0797 7.0818 8.3374 8.3413 8.8030 8.8062 10.9382 10.9405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5369 0.5053 ( 2698 PWs) bands (ev): -26.5061 -26.5061 -26.2438 -26.2438 -21.2946 -21.2946 -10.2712 -10.2618 -10.0251 -10.0163 -9.9346 -9.9281 -6.9287 -6.9265 -6.7500 -6.7463 -5.9953 -5.9930 -5.4487 -5.4456 -0.9337 -0.9298 0.0833 0.0856 3.9849 3.9862 6.8844 6.8858 8.6267 8.6296 9.1860 9.1902 10.5290 10.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5369-0.4078 ( 2706 PWs) bands (ev): -26.5050 -26.5050 -26.2426 -26.2426 -21.2974 -21.2974 -10.2767 -10.2767 -10.0328 -10.0328 -9.9417 -9.9417 -6.9013 -6.9013 -6.7502 -6.7502 -6.0096 -6.0096 -5.4144 -5.4144 -0.9816 -0.9816 0.1183 0.1183 4.0067 4.0067 6.8062 6.8062 8.7568 8.7568 9.4102 9.4102 10.2314 10.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0652-0.0467 ( 2696 PWs) bands (ev): -26.5678 -26.5678 -26.1928 -26.1928 -21.2765 -21.2765 -10.2043 -10.1941 -9.9592 -9.9488 -9.9067 -9.8956 -6.9862 -6.9850 -6.8790 -6.8771 -6.1386 -6.1376 -5.2195 -5.2172 -0.8890 -0.8888 0.2333 0.2344 3.2824 3.2835 6.8183 6.8203 7.4780 7.4820 9.7691 9.7696 10.2880 10.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0652 0.1359 ( 2704 PWs) bands (ev): -26.5603 -26.5603 -26.1994 -26.1994 -21.2766 -21.2766 -10.2165 -10.2057 -9.9730 -9.9665 -9.9190 -9.9106 -6.9988 -6.9942 -6.8606 -6.8524 -6.1065 -6.1014 -5.2279 -5.2257 -0.8800 -0.8790 0.2321 0.2339 3.3156 3.3168 6.6810 6.6858 7.6035 7.6105 9.9533 9.9543 10.3486 10.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0652 0.3186 ( 2707 PWs) bands (ev): -26.5307 -26.5307 -26.2272 -26.2272 -21.2775 -21.2775 -10.2463 -10.2379 -10.0142 -10.0117 -9.9332 -9.9263 -7.0258 -7.0225 -6.8111 -6.8032 -6.0635 -6.0574 -5.2295 -5.2275 -0.8531 -0.8518 0.2377 0.2397 3.6247 3.6255 6.5938 6.5976 7.6747 7.6810 9.8717 9.8757 10.3145 10.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0652-0.5946 ( 2698 PWs) bands (ev): -26.5053 -26.5053 -26.2518 -26.2518 -21.2783 -21.2783 -10.2634 -10.2602 -10.0377 -10.0348 -9.9359 -9.9328 -7.0412 -7.0388 -6.7841 -6.7790 -6.0512 -6.0479 -5.2227 -5.2210 -0.8343 -0.8330 0.2442 0.2453 3.9364 3.9369 6.6651 6.6670 7.5102 7.5119 9.7617 9.7666 10.3034 10.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0652-0.4119 ( 2692 PWs) bands (ev): -26.5156 -26.5156 -26.2425 -26.2424 -21.2782 -21.2782 -10.2525 -10.2382 -10.0218 -10.0158 -9.9365 -9.9234 -7.0267 -7.0236 -6.8034 -6.8010 -6.0855 -6.0835 -5.2159 -5.2141 -0.8440 -0.8432 0.2457 0.2468 3.8970 3.8976 6.7747 6.7799 7.4252 7.4304 9.6927 9.6963 10.3053 10.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0652-0.2293 ( 2698 PWs) bands (ev): -26.5479 -26.5479 -26.2120 -26.2120 -21.2773 -21.2773 -10.2217 -10.2062 -9.9791 -9.9702 -9.9285 -9.9048 -6.9978 -6.9935 -6.8537 -6.8500 -6.1311 -6.1282 -5.2141 -5.2122 -0.8721 -0.8717 0.2403 0.2417 3.5534 3.5543 6.8229 6.8277 7.4739 7.4800 9.6514 9.6532 10.2890 10.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1138-0.0934 ( 2703 PWs) bands (ev): -26.5682 -26.5682 -26.1907 -26.1907 -21.2766 -21.2766 -10.2071 -10.1964 -9.9607 -9.9552 -9.9198 -9.9018 -7.0693 -7.0688 -6.8603 -6.8576 -6.1776 -6.1765 -5.1400 -5.1399 -0.9113 -0.9109 0.3740 0.3742 3.4218 3.4222 6.8589 6.8619 7.3622 7.3657 9.5849 9.5851 10.2981 10.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1138 0.0893 ( 2703 PWs) bands (ev): -26.5660 -26.5660 -26.1922 -26.1922 -21.2753 -21.2753 -10.2126 -10.2106 -9.9716 -9.9714 -9.9203 -9.9181 -7.0738 -7.0694 -6.8682 -6.8585 -6.1268 -6.1210 -5.1599 -5.1597 -0.8879 -0.8858 0.3561 0.3585 3.3406 3.3414 6.6326 6.6389 7.5368 7.5448 9.9782 9.9783 10.4118 10.4124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1138 0.2719 ( 2700 PWs) bands (ev): -26.5376 -26.5376 -26.2195 -26.2195 -21.2742 -21.2742 -10.2493 -10.2448 -10.0162 -10.0143 -9.9374 -9.9350 -7.0714 -7.0669 -6.8539 -6.8417 -6.0577 -6.0498 -5.1739 -5.1738 -0.8215 -0.8188 0.3310 0.3342 3.5336 3.5339 6.4831 6.4871 7.7289 7.7357 9.8798 9.8817 10.5014 10.5023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1138-0.6413 ( 2703 PWs) bands (ev): -26.5063 -26.5062 -26.2505 -26.2505 -21.2743 -21.2743 -10.2768 -10.2705 -10.0429 -10.0379 -9.9498 -9.9464 -7.0685 -7.0671 -6.8327 -6.8230 -6.0367 -6.0309 -5.1684 -5.1684 -0.7743 -0.7730 0.3198 0.3213 3.8437 3.8441 6.5515 6.5515 7.6381 7.6404 9.5868 9.5881 10.4297 10.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1138-0.4586 ( 2704 PWs) bands (ev): -26.5093 -26.5093 -26.2482 -26.2482 -21.2756 -21.2756 -10.2681 -10.2479 -10.0336 -10.0208 -9.9538 -9.9428 -7.0459 -7.0431 -6.8428 -6.8395 -6.0879 -6.0865 -5.1490 -5.1489 -0.8008 -0.8000 0.3403 0.3412 3.9521 3.9530 6.7549 6.7603 7.4084 7.4128 9.5536 9.5539 10.2886 10.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1138-0.2760 ( 2696 PWs) bands (ev): -26.5426 -26.5426 -26.2159 -26.2159 -21.2767 -21.2767 -10.2327 -10.2105 -9.9845 -9.9830 -9.9451 -9.9206 -7.0414 -7.0358 -6.8623 -6.8600 -6.1611 -6.1598 -5.1346 -5.1345 -0.8714 -0.8703 0.3685 0.3699 3.7191 3.7195 6.8739 6.8799 7.3741 7.3800 9.5048 9.5050 10.2422 10.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2927-0.1401 ( 2702 PWs) bands (ev): -26.5427 -26.5427 -26.2134 -26.2134 -21.2815 -21.2815 -10.2276 -10.2162 -9.9884 -9.9786 -9.9240 -9.9055 -6.9956 -6.9939 -6.8944 -6.8916 -6.1665 -6.1647 -5.1972 -5.1960 -0.8604 -0.8600 0.3008 0.3017 3.7581 3.7586 7.1053 7.1090 7.5187 7.5234 9.0637 9.0642 10.5178 10.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2927 0.0426 ( 2715 PWs) bands (ev): -26.5461 -26.5461 -26.2089 -26.2089 -21.2809 -21.2809 -10.2317 -10.2222 -9.9937 -9.9859 -9.9229 -9.9149 -7.0178 -7.0123 -6.8977 -6.8882 -6.1213 -6.1171 -5.2177 -5.2162 -0.8565 -0.8556 0.2942 0.2959 3.6479 3.6490 6.8248 6.8306 7.7204 7.7283 9.4381 9.4388 10.6113 10.6132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2927 0.2252 ( 2717 PWs) bands (ev): -26.5291 -26.5291 -26.2239 -26.2239 -21.2811 -21.2811 -10.2573 -10.2485 -10.0242 -10.0203 -9.9459 -9.9356 -7.0261 -7.0206 -6.8762 -6.8643 -6.0521 -6.0456 -5.2312 -5.2299 -0.8363 -0.8348 0.2915 0.2937 3.7111 3.7119 6.6252 6.6290 7.9742 7.9809 9.6828 9.6845 10.5170 10.5203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2927-0.6879 ( 2712 PWs) bands (ev): -26.5058 -26.5058 -26.2463 -26.2463 -21.2819 -21.2819 -10.2772 -10.2704 -10.0475 -10.0424 -9.9671 -9.9556 -7.0212 -7.0176 -6.8486 -6.8370 -6.0253 -6.0192 -5.2245 -5.2235 -0.8190 -0.8173 0.2947 0.2963 3.8921 3.8924 6.6430 6.6444 8.0521 8.0558 9.3716 9.3743 10.5503 10.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2927-0.5053 ( 2699 PWs) bands (ev): -26.5011 -26.5011 -26.2520 -26.2520 -21.2825 -21.2825 -10.2731 -10.2565 -10.0388 -10.0280 -9.9771 -9.9597 -6.9927 -6.9908 -6.8532 -6.8452 -6.0680 -6.0642 -5.2065 -5.2055 -0.8214 -0.8203 0.3008 0.3016 4.0182 4.0196 6.8639 6.8675 7.8100 7.8117 9.1624 9.1655 10.4956 10.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2927-0.3227 ( 2690 PWs) bands (ev): -26.5213 -26.5213 -26.2338 -26.2338 -21.2823 -21.2823 -10.2484 -10.2298 -10.0070 -9.9946 -9.9614 -9.9333 -6.9710 -6.9655 -6.8845 -6.8828 -6.1405 -6.1382 -5.1925 -5.1915 -0.8426 -0.8423 0.3041 0.3050 3.9468 3.9479 7.1217 7.1280 7.5460 7.5517 9.0312 9.0332 10.4494 10.4534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6021 0.0934 ( 2700 PWs) bands (ev): -26.5122 -26.5122 -26.2428 -26.2428 -21.2863 -21.2863 -10.2431 -10.2382 -10.0060 -10.0012 -9.9124 -9.9023 -6.9549 -6.9541 -6.8421 -6.8387 -6.0481 -6.0448 -5.3914 -5.3905 -0.7872 -0.7870 0.0950 0.0959 3.9606 3.9628 7.2557 7.2570 8.0875 8.0907 8.6260 8.6299 10.7016 10.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6021 0.2760 ( 2712 PWs) bands (ev): -26.5164 -26.5164 -26.2368 -26.2367 -21.2877 -21.2877 -10.2493 -10.2386 -10.0105 -10.0000 -9.9141 -9.9085 -6.9543 -6.9525 -6.8590 -6.8572 -6.0374 -6.0356 -5.3891 -5.3868 -0.8246 -0.8222 0.1205 0.1222 3.9660 3.9672 7.0401 7.0437 8.1907 8.1966 8.8680 8.8706 10.8276 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6021 0.4586 ( 2715 PWs) bands (ev): -26.5126 -26.5126 -26.2369 -26.2369 -21.2913 -21.2913 -10.2686 -10.2541 -10.0315 -10.0212 -9.9349 -9.9259 -6.9481 -6.9460 -6.8448 -6.8421 -6.0225 -6.0203 -5.3675 -5.3648 -0.8900 -0.8877 0.1709 0.1726 3.9988 3.9995 6.8241 6.8273 8.4079 8.4127 9.3459 9.3493 10.5703 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6021-0.4545 ( 2712 PWs) bands (ev): -26.5043 -26.5043 -26.2433 -26.2433 -21.2934 -21.2934 -10.2796 -10.2698 -10.0456 -10.0380 -9.9561 -9.9439 -6.9436 -6.9406 -6.8171 -6.8100 -6.0148 -6.0116 -5.3482 -5.3466 -0.9214 -0.9200 0.1972 0.1986 4.0324 4.0331 6.7766 6.7787 8.5702 8.5736 9.4798 9.4841 10.2807 10.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6021-0.2719 ( 2704 PWs) bands (ev): -26.4996 -26.4996 -26.2497 -26.2497 -21.2920 -21.2920 -10.2730 -10.2656 -10.0367 -10.0283 -9.9655 -9.9482 -6.9480 -6.9455 -6.7980 -6.7895 -6.0158 -6.0118 -5.3581 -5.3562 -0.8906 -0.8874 0.1752 0.1773 4.0292 4.0312 6.9206 6.9223 8.5047 8.5078 9.1425 9.1481 10.3519 10.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6021-0.0893 ( 2689 PWs) bands (ev): -26.5036 -26.5036 -26.2494 -26.2494 -21.2884 -21.2884 -10.2573 -10.2481 -10.0195 -10.0109 -9.9423 -9.9248 -6.9532 -6.9522 -6.8093 -6.8027 -6.0342 -6.0298 -5.3799 -5.3781 -0.8227 -0.8196 0.1236 0.1256 3.9902 3.9930 7.1600 7.1615 8.2810 8.2847 8.7634 8.7692 10.5701 10.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4231 0.0467 ( 2708 PWs) bands (ev): -26.5113 -26.5113 -26.2454 -26.2454 -21.2863 -21.2863 -10.2411 -10.2333 -10.0035 -9.9939 -9.8999 -9.8982 -6.9812 -6.9810 -6.7411 -6.7378 -5.9355 -5.9338 -5.5540 -5.5512 -0.7644 -0.7640 -0.0363 -0.0361 3.7793 3.7826 7.2085 7.2092 8.2141 8.2169 8.9525 8.9557 10.8246 10.8270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4231 0.2293 ( 2703 PWs) bands (ev): -26.5084 -26.5084 -26.2462 -26.2462 -21.2890 -21.2890 -10.2451 -10.2404 -10.0038 -9.9993 -9.9124 -9.9048 -6.9684 -6.9668 -6.7592 -6.7562 -5.9636 -5.9628 -5.5144 -5.5105 -0.8246 -0.8202 0.0100 0.0128 3.9308 3.9331 7.1270 7.1296 8.1917 8.1945 8.9912 8.9946 10.8287 10.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4231 0.4119 ( 2706 PWs) bands (ev): -26.5044 -26.5044 -26.2457 -26.2457 -21.2946 -21.2946 -10.2644 -10.2535 -10.0239 -10.0156 -9.9291 -9.9209 -6.9317 -6.9291 -6.7729 -6.7700 -6.0094 -6.0076 -5.4447 -5.4405 -0.9289 -0.9251 0.0910 0.0936 4.1020 4.1032 6.9431 6.9465 8.3351 8.3381 9.2904 9.2959 10.5522 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4231-0.5012 ( 2710 PWs) bands (ev): -26.5033 -26.5033 -26.2445 -26.2445 -21.2974 -21.2974 -10.2741 -10.2643 -10.0356 -10.0289 -9.9380 -9.9320 -6.9046 -6.9027 -6.7725 -6.7720 -6.0259 -6.0242 -5.4120 -5.4090 -0.9767 -0.9764 0.1260 0.1276 4.1207 4.1218 6.8616 6.8647 8.4250 8.4286 9.6384 9.6456 10.2852 10.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4231-0.3186 ( 2694 PWs) bands (ev): -26.5062 -26.5062 -26.2438 -26.2437 -21.2946 -21.2945 -10.2642 -10.2602 -10.0239 -10.0185 -9.9409 -9.9306 -6.9291 -6.9273 -6.7496 -6.7456 -5.9935 -5.9926 -5.4498 -5.4462 -0.9324 -0.9285 0.0872 0.0896 3.9695 3.9716 6.9344 6.9365 8.3861 8.3903 9.4858 9.4920 10.4483 10.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4231-0.1359 ( 2697 PWs) bands (ev): -26.5102 -26.5102 -26.2442 -26.2442 -21.2890 -21.2890 -10.2506 -10.2420 -10.0112 -10.0010 -9.9204 -9.9118 -6.9661 -6.9649 -6.7335 -6.7290 -5.9490 -5.9470 -5.5223 -5.5185 -0.8271 -0.8226 0.0070 0.0099 3.7991 3.8024 7.0965 7.0974 8.3087 8.3123 9.1810 9.1855 10.7781 10.7799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2442 0.0000 ( 2702 PWs) bands (ev): -26.5416 -26.5416 -26.2180 -26.2179 -21.2814 -21.2814 -10.2228 -10.2096 -9.9812 -9.9651 -9.8996 -9.8966 -6.9521 -6.9519 -6.7926 -6.7912 -6.0627 -6.0619 -5.3961 -5.3919 -0.8154 -0.8151 0.0295 0.0307 3.4421 3.4447 7.0038 7.0048 7.8048 7.8097 9.4661 9.4669 10.6283 10.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2442 0.1826 ( 2699 PWs) bands (ev): -26.5329 -26.5329 -26.2249 -26.2249 -21.2835 -21.2835 -10.2308 -10.2203 -9.9883 -9.9761 -9.9203 -9.9069 -6.9536 -6.9530 -6.7822 -6.7810 -6.0582 -6.0555 -5.3844 -5.3805 -0.8475 -0.8451 0.0590 0.0605 3.5895 3.5918 6.9648 6.9672 7.8022 7.8079 9.4957 9.4978 10.6236 10.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2442 0.3653 ( 2694 PWs) bands (ev): -26.5141 -26.5141 -26.2402 -26.2402 -21.2877 -21.2877 -10.2492 -10.2428 -10.0144 -10.0087 -9.9361 -9.9244 -6.9563 -6.9546 -6.7625 -6.7608 -6.0533 -6.0505 -5.3564 -5.3528 -0.9065 -0.9041 0.1181 0.1196 3.9032 3.9046 6.8989 6.9022 7.7784 7.7834 9.5805 9.5846 10.5641 10.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2442-0.5479 ( 2700 PWs) bands (ev): -26.5038 -26.5038 -26.2488 -26.2488 -21.2898 -21.2898 -10.2594 -10.2547 -10.0316 -10.0278 -9.9353 -9.9318 -6.9574 -6.9551 -6.7530 -6.7506 -6.0536 -6.0512 -5.3400 -5.3367 -0.9342 -0.9331 0.1478 0.1493 4.0719 4.0728 6.8749 6.8782 7.7454 7.7473 9.6570 9.6624 10.5837 10.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2442-0.3653 ( 2694 PWs) bands (ev): -26.5141 -26.5141 -26.2402 -26.2402 -21.2877 -21.2877 -10.2492 -10.2428 -10.0144 -10.0087 -9.9361 -9.9244 -6.9563 -6.9546 -6.7625 -6.7608 -6.0533 -6.0505 -5.3564 -5.3528 -0.9065 -0.9041 0.1181 0.1196 3.9032 3.9046 6.8989 6.9022 7.7784 7.7834 9.5805 9.5846 10.5641 10.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2442-0.1826 ( 2699 PWs) bands (ev): -26.5329 -26.5329 -26.2249 -26.2249 -21.2835 -21.2835 -10.2308 -10.2203 -9.9883 -9.9761 -9.9203 -9.9069 -6.9536 -6.9530 -6.7822 -6.7810 -6.0582 -6.0555 -5.3844 -5.3805 -0.8475 -0.8451 0.0590 0.0605 3.5895 3.5918 6.9648 6.9672 7.8022 7.8079 9.4957 9.4978 10.6235 10.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1304-0.0934 ( 2710 PWs) bands (ev): -26.5313 -26.5313 -26.2269 -26.2268 -21.2830 -21.2830 -10.2288 -10.2190 -9.9853 -9.9731 -9.9003 -9.8894 -6.9545 -6.9541 -6.8263 -6.8250 -6.0655 -6.0640 -5.3918 -5.3891 -0.8058 -0.8056 0.0509 0.0519 3.6958 3.6972 7.1035 7.1050 7.7876 7.7917 9.0910 9.0914 10.6848 10.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1304 0.0893 ( 2710 PWs) bands (ev): -26.5323 -26.5323 -26.2239 -26.2239 -21.2847 -21.2847 -10.2399 -10.2263 -9.9956 -9.9814 -9.9110 -9.9077 -6.9501 -6.9491 -6.8132 -6.8105 -6.0433 -6.0402 -5.3914 -5.3881 -0.8424 -0.8402 0.0739 0.0754 3.6318 3.6337 6.9163 6.9193 7.9899 7.9961 9.3616 9.3634 10.6990 10.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1304 0.2719 ( 2699 PWs) bands (ev): -26.5198 -26.5198 -26.2327 -26.2327 -21.2887 -21.2887 -10.2593 -10.2498 -10.0189 -10.0119 -9.9370 -9.9331 -6.9451 -6.9434 -6.7843 -6.7796 -6.0257 -6.0216 -5.3671 -5.3642 -0.9050 -0.9030 0.1271 0.1281 3.7699 3.7713 6.7715 6.7736 8.1640 8.1701 9.5953 9.5990 10.5113 10.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1304-0.6413 ( 2700 PWs) bands (ev): -26.5051 -26.5051 -26.2456 -26.2456 -21.2910 -21.2910 -10.2680 -10.2654 -10.0355 -10.0321 -9.9478 -9.9429 -6.9463 -6.9444 -6.7661 -6.7604 -6.0305 -6.0266 -5.3442 -5.3421 -0.9325 -0.9313 0.1594 0.1604 3.9812 3.9817 6.7738 6.7752 8.1592 8.1632 9.5684 9.5743 10.3530 10.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1304-0.4586 ( 2703 PWs) bands (ev): -26.5038 -26.5038 -26.2490 -26.2489 -21.2894 -21.2894 -10.2608 -10.2509 -10.0248 -10.0157 -9.9461 -9.9304 -6.9550 -6.9532 -6.7735 -6.7683 -6.0479 -6.0446 -5.3515 -5.3487 -0.9001 -0.8971 0.1386 0.1406 4.0531 4.0538 6.9259 6.9289 7.9560 7.9581 9.3327 9.3371 10.5258 10.5289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1304-0.2760 ( 2702 PWs) bands (ev): -26.5175 -26.5175 -26.2389 -26.2389 -21.2854 -21.2854 -10.2393 -10.2298 -9.9973 -9.9855 -9.9250 -9.9040 -6.9585 -6.9576 -6.8043 -6.8014 -6.0656 -6.0632 -5.3746 -5.3719 -0.8368 -0.8339 0.0835 0.0852 3.9056 3.9061 7.1137 7.1171 7.7571 7.7614 9.0864 9.0879 10.6476 10.6498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0486-0.1401 ( 2702 PWs) bands (ev): -26.5427 -26.5427 -26.2134 -26.2134 -21.2815 -21.2815 -10.2276 -10.2162 -9.9884 -9.9786 -9.9240 -9.9055 -6.9956 -6.9939 -6.8944 -6.8916 -6.1665 -6.1647 -5.1972 -5.1960 -0.8604 -0.8600 0.3008 0.3017 3.7581 3.7586 7.1053 7.1090 7.5187 7.5234 9.0637 9.0642 10.5178 10.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0486 0.0426 ( 2715 PWs) bands (ev): -26.5461 -26.5461 -26.2089 -26.2089 -21.2809 -21.2809 -10.2317 -10.2222 -9.9937 -9.9859 -9.9229 -9.9149 -7.0178 -7.0123 -6.8977 -6.8882 -6.1213 -6.1171 -5.2177 -5.2162 -0.8565 -0.8556 0.2942 0.2959 3.6479 3.6490 6.8248 6.8306 7.7204 7.7283 9.4381 9.4388 10.6112 10.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0486 0.2252 ( 2717 PWs) bands (ev): -26.5291 -26.5291 -26.2239 -26.2239 -21.2811 -21.2811 -10.2573 -10.2485 -10.0242 -10.0203 -9.9459 -9.9356 -7.0261 -7.0206 -6.8762 -6.8643 -6.0521 -6.0456 -5.2312 -5.2299 -0.8363 -0.8348 0.2915 0.2937 3.7111 3.7119 6.6252 6.6290 7.9742 7.9809 9.6828 9.6845 10.5169 10.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0486-0.6879 ( 2712 PWs) bands (ev): -26.5058 -26.5058 -26.2463 -26.2463 -21.2819 -21.2819 -10.2772 -10.2704 -10.0475 -10.0424 -9.9671 -9.9556 -7.0212 -7.0176 -6.8486 -6.8370 -6.0253 -6.0192 -5.2245 -5.2235 -0.8190 -0.8173 0.2947 0.2963 3.8921 3.8924 6.6430 6.6444 8.0521 8.0558 9.3716 9.3743 10.5503 10.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0486-0.5053 ( 2699 PWs) bands (ev): -26.5011 -26.5011 -26.2520 -26.2520 -21.2825 -21.2825 -10.2731 -10.2565 -10.0388 -10.0280 -9.9771 -9.9597 -6.9927 -6.9908 -6.8532 -6.8452 -6.0680 -6.0642 -5.2065 -5.2055 -0.8214 -0.8203 0.3008 0.3016 4.0182 4.0196 6.8639 6.8675 7.8100 7.8117 9.1624 9.1655 10.4956 10.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0486-0.3227 ( 2690 PWs) bands (ev): -26.5213 -26.5213 -26.2338 -26.2338 -21.2823 -21.2823 -10.2484 -10.2298 -10.0070 -9.9946 -9.9614 -9.9333 -6.9710 -6.9655 -6.8845 -6.8828 -6.1405 -6.1382 -5.1925 -5.1915 -0.8426 -0.8423 0.3041 0.3050 3.9468 3.9479 7.1217 7.1280 7.5460 7.5517 9.0312 9.0332 10.4494 10.4535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.1867 ( 2704 PWs) bands (ev): -26.5362 -26.5362 -26.2165 -26.2165 -21.2832 -21.2832 -10.2441 -10.2324 -10.0062 -10.0042 -9.9420 -9.9303 -7.0515 -7.0506 -6.8704 -6.8683 -6.2100 -6.2092 -5.1054 -5.1053 -0.8746 -0.8743 0.4651 0.4653 3.9150 3.9154 7.2191 7.2229 7.4952 7.4992 8.8720 8.8730 10.8184 10.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.0041 ( 2717 PWs) bands (ev): -26.5404 -26.5404 -26.2117 -26.2117 -21.2815 -21.2815 -10.2390 -10.2378 -10.0053 -10.0052 -9.9350 -9.9340 -7.0840 -7.0786 -6.8966 -6.8887 -6.1600 -6.1569 -5.1333 -5.1331 -0.8529 -0.8511 0.4459 0.4477 3.8321 3.8336 6.9011 6.9075 7.6602 7.6673 9.2722 9.2736 10.7773 10.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275 0.1785 ( 2733 PWs) bands (ev): -26.5258 -26.5258 -26.2251 -26.2251 -21.2794 -21.2794 -10.2634 -10.2617 -10.0329 -10.0323 -9.9459 -9.9451 -7.0872 -7.0808 -6.9216 -6.9101 -6.0701 -6.0648 -5.1642 -5.1640 -0.7933 -0.7910 0.4131 0.4156 3.8449 3.8462 6.6507 6.6543 7.9041 7.9100 9.6742 9.6747 10.7312 10.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.7346 ( 2708 PWs) bands (ev): -26.5045 -26.5045 -26.2458 -26.2458 -21.2791 -21.2791 -10.2881 -10.2821 -10.0551 -10.0505 -9.9678 -9.9644 -7.0649 -7.0603 -6.9191 -6.9063 -6.0275 -6.0215 -5.1675 -5.1675 -0.7524 -0.7512 0.3967 0.3982 3.9401 3.9401 6.6396 6.6397 8.0573 8.0608 9.2875 9.2883 11.0317 11.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.5520 ( 2713 PWs) bands (ev): -26.4991 -26.4991 -26.2518 -26.2517 -21.2808 -21.2808 -10.2872 -10.2694 -10.0522 -10.0379 -9.9880 -9.9807 -7.0080 -7.0071 -6.9211 -6.9111 -6.0741 -6.0696 -5.1404 -5.1403 -0.7743 -0.7740 0.4164 0.4167 4.0319 4.0330 6.8600 6.8633 7.9373 7.9374 8.8627 8.8632 11.1331 11.3068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.3694 ( 2700 PWs) bands (ev): -26.5164 -26.5164 -26.2357 -26.2356 -21.2828 -21.2828 -10.2662 -10.2454 -10.0253 -10.0155 -9.9769 -9.9621 -7.0005 -6.9926 -6.8992 -6.8978 -6.1663 -6.1646 -5.1091 -5.1090 -0.8371 -0.8364 0.4514 0.4522 4.0201 4.0210 7.1635 7.1691 7.6272 7.6308 8.7698 8.7701 10.8979 10.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6673 0.0467 ( 2705 PWs) bands (ev): -26.5172 -26.5172 -26.2340 -26.2340 -21.2864 -21.2864 -10.2566 -10.2505 -10.0266 -10.0237 -9.9416 -9.9343 -6.9699 -6.9667 -6.8988 -6.8976 -6.1670 -6.1641 -5.1773 -5.1767 -0.8339 -0.8337 0.3682 0.3692 4.0197 4.0222 7.3018 7.3030 7.8648 7.8658 8.6907 8.6929 10.7157 10.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6673 0.2293 ( 2706 PWs) bands (ev): -26.5197 -26.5197 -26.2306 -26.2306 -21.2858 -21.2858 -10.2559 -10.2492 -10.0255 -10.0197 -9.9447 -9.9384 -7.0059 -7.0000 -6.9116 -6.9068 -6.1312 -6.1294 -5.1960 -5.1950 -0.8283 -0.8279 0.3649 0.3661 4.0228 4.0249 7.0709 7.0754 7.9143 7.9176 8.9903 8.9933 10.7905 10.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6673 0.4119 ( 2713 PWs) bands (ev): -26.5127 -26.5127 -26.2356 -26.2356 -21.2853 -21.2853 -10.2722 -10.2624 -10.0438 -10.0387 -9.9531 -9.9412 -7.0373 -7.0323 -6.9209 -6.9148 -6.0620 -6.0600 -5.2197 -5.2183 -0.8120 -0.8110 0.3604 0.3618 4.0536 4.0551 6.8086 6.8121 8.0789 8.0825 9.5074 9.5111 10.6257 10.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6673-0.5012 ( 2714 PWs) bands (ev): -26.5027 -26.5027 -26.2446 -26.2446 -21.2854 -21.2854 -10.2859 -10.2772 -10.0589 -10.0535 -9.9644 -9.9500 -7.0381 -7.0347 -6.9154 -6.9080 -6.0274 -6.0243 -5.2246 -5.2232 -0.8013 -0.7999 0.3590 0.3603 4.0834 4.0841 6.7400 6.7422 8.2035 8.2062 9.5775 9.5822 10.5938 10.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6673-0.3186 ( 2710 PWs) bands (ev): -26.4998 -26.4998 -26.2484 -26.2484 -21.2860 -21.2860 -10.2820 -10.2706 -10.0495 -10.0432 -9.9820 -9.9669 -6.9964 -6.9940 -6.9114 -6.9035 -6.0578 -6.0544 -5.2085 -5.2074 -0.8062 -0.8051 0.3616 0.3626 4.0860 4.0878 6.8988 6.9017 8.1838 8.1860 9.0778 9.0816 10.7733 10.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6673-0.1359 ( 2694 PWs) bands (ev): -26.5074 -26.5074 -26.2428 -26.2428 -21.2865 -21.2865 -10.2691 -10.2572 -10.0342 -10.0296 -9.9697 -9.9559 -6.9502 -6.9440 -6.9151 -6.9140 -6.1282 -6.1249 -5.1847 -5.1840 -0.8224 -0.8219 0.3663 0.3672 4.0532 4.0557 7.1828 7.1859 8.0151 8.0166 8.7265 8.7296 10.9046 10.9096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4883 0.0000 ( 2694 PWs) bands (ev): -26.5035 -26.5035 -26.2497 -26.2497 -21.2879 -21.2879 -10.2518 -10.2487 -10.0253 -10.0225 -9.9212 -9.9192 -6.9548 -6.9546 -6.8228 -6.8178 -6.0275 -6.0228 -5.3966 -5.3956 -0.7784 -0.7782 0.1178 0.1187 3.9441 3.9482 7.3003 7.3018 8.3227 8.3262 8.8413 8.8473 10.3109 10.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4883 0.1826 ( 2701 PWs) bands (ev): -26.5032 -26.5032 -26.2483 -26.2483 -21.2896 -21.2896 -10.2570 -10.2516 -10.0265 -10.0233 -9.9365 -9.9287 -6.9559 -6.9538 -6.8313 -6.8250 -6.0208 -6.0171 -5.3878 -5.3858 -0.8159 -0.8130 0.1459 0.1479 4.0046 4.0080 7.1613 7.1638 8.3578 8.3622 8.9753 8.9824 10.4416 10.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4883 0.3653 ( 2715 PWs) bands (ev): -26.5025 -26.5024 -26.2454 -26.2454 -21.2929 -21.2929 -10.2715 -10.2595 -10.0410 -10.0329 -9.9487 -9.9372 -6.9540 -6.9510 -6.8475 -6.8415 -6.0176 -6.0160 -5.3633 -5.3605 -0.8822 -0.8794 0.1989 0.2009 4.1204 4.1225 6.9300 6.9334 8.4308 8.4351 9.3903 9.3978 10.4495 10.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4883-0.5479 ( 2728 PWs) bands (ev): -26.5021 -26.5021 -26.2440 -26.2440 -21.2946 -21.2946 -10.2799 -10.2651 -10.0521 -10.0440 -9.9472 -9.9348 -6.9506 -6.9486 -6.8548 -6.8522 -6.0208 -6.0202 -5.3480 -5.3453 -0.9121 -0.9108 0.2239 0.2257 4.1752 4.1765 6.8321 6.8357 8.4710 8.4750 9.8227 9.8326 10.2317 10.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4883-0.3653 ( 2715 PWs) bands (ev): -26.5025 -26.5024 -26.2454 -26.2454 -21.2929 -21.2929 -10.2715 -10.2595 -10.0410 -10.0329 -9.9487 -9.9372 -6.9540 -6.9510 -6.8475 -6.8415 -6.0176 -6.0160 -5.3633 -5.3605 -0.8822 -0.8794 0.1989 0.2009 4.1204 4.1225 6.9300 6.9334 8.4308 8.4351 9.3904 9.3978 10.4496 10.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4883-0.1826 ( 2701 PWs) bands (ev): -26.5032 -26.5032 -26.2483 -26.2483 -21.2896 -21.2896 -10.2570 -10.2516 -10.0265 -10.0233 -9.9365 -9.9287 -6.9559 -6.9538 -6.8313 -6.8250 -6.0208 -6.0171 -5.3878 -5.3858 -0.8159 -0.8130 0.1459 0.1479 4.0046 4.0080 7.1613 7.1638 8.3578 8.3622 8.9753 8.9824 10.4416 10.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3093-0.0467 ( 2708 PWs) bands (ev): -26.5113 -26.5113 -26.2454 -26.2454 -21.2863 -21.2863 -10.2411 -10.2333 -10.0035 -9.9939 -9.8999 -9.8982 -6.9812 -6.9810 -6.7411 -6.7378 -5.9355 -5.9338 -5.5540 -5.5512 -0.7644 -0.7640 -0.0363 -0.0361 3.7793 3.7826 7.2085 7.2092 8.2141 8.2169 8.9525 8.9557 10.8246 10.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3093 0.1359 ( 2697 PWs) bands (ev): -26.5102 -26.5102 -26.2442 -26.2442 -21.2890 -21.2890 -10.2506 -10.2420 -10.0112 -10.0010 -9.9204 -9.9118 -6.9661 -6.9649 -6.7335 -6.7290 -5.9490 -5.9470 -5.5223 -5.5185 -0.8271 -0.8226 0.0070 0.0099 3.7991 3.8024 7.0965 7.0974 8.3087 8.3123 9.1810 9.1855 10.7780 10.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3093 0.3186 ( 2694 PWs) bands (ev): -26.5062 -26.5062 -26.2438 -26.2437 -21.2946 -21.2945 -10.2642 -10.2602 -10.0239 -10.0185 -9.9409 -9.9306 -6.9291 -6.9273 -6.7496 -6.7456 -5.9935 -5.9926 -5.4498 -5.4462 -0.9324 -0.9285 0.0872 0.0896 3.9695 3.9716 6.9344 6.9365 8.3861 8.3903 9.4858 9.4920 10.4483 10.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3093-0.5946 ( 2710 PWs) bands (ev): -26.5033 -26.5033 -26.2445 -26.2445 -21.2974 -21.2974 -10.2741 -10.2643 -10.0356 -10.0289 -9.9380 -9.9320 -6.9046 -6.9027 -6.7725 -6.7720 -6.0259 -6.0242 -5.4120 -5.4090 -0.9767 -0.9764 0.1260 0.1276 4.1207 4.1218 6.8616 6.8647 8.4250 8.4286 9.6384 9.6456 10.2852 10.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3093-0.4119 ( 2706 PWs) bands (ev): -26.5044 -26.5044 -26.2457 -26.2457 -21.2946 -21.2946 -10.2644 -10.2535 -10.0239 -10.0156 -9.9291 -9.9209 -6.9317 -6.9291 -6.7729 -6.7700 -6.0094 -6.0076 -5.4447 -5.4405 -0.9289 -0.9251 0.0910 0.0936 4.1020 4.1032 6.9431 6.9465 8.3351 8.3381 9.2904 9.2959 10.5522 10.5544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3093-0.2293 ( 2703 PWs) bands (ev): -26.5084 -26.5084 -26.2462 -26.2462 -21.2890 -21.2890 -10.2451 -10.2404 -10.0038 -9.9993 -9.9124 -9.9048 -6.9684 -6.9668 -6.7592 -6.7562 -5.9636 -5.9628 -5.5144 -5.5105 -0.8246 -0.8202 0.0100 0.0128 3.9308 3.9331 7.1270 7.1296 8.1917 8.1945 8.9912 8.9946 10.8288 10.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1956 0.1401 ( 2716 PWs) bands (ev): -26.5095 -26.5095 -26.2474 -26.2474 -21.2863 -21.2863 -10.2380 -10.2380 -9.9907 -9.9907 -9.8897 -9.8897 -6.9827 -6.9827 -6.7686 -6.7686 -5.9505 -5.9505 -5.5415 -5.5415 -0.7645 -0.7645 -0.0369 -0.0369 3.9339 3.9339 7.2301 7.2301 8.0738 8.0738 8.7123 8.7123 10.8657 10.8659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1956 0.3227 ( 2707 PWs) bands (ev): -26.5084 -26.5084 -26.2462 -26.2462 -21.2890 -21.2890 -10.2520 -10.2423 -10.0047 -9.9944 -9.9092 -9.9017 -6.9678 -6.9663 -6.7600 -6.7572 -5.9655 -5.9634 -5.5123 -5.5092 -0.8265 -0.8221 0.0065 0.0093 3.9485 3.9498 7.0797 7.0818 8.3374 8.3413 8.8030 8.8062 10.9385 10.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1956 0.5053 ( 2698 PWs) bands (ev): -26.5061 -26.5061 -26.2438 -26.2438 -21.2946 -21.2946 -10.2712 -10.2618 -10.0251 -10.0163 -9.9346 -9.9281 -6.9287 -6.9265 -6.7500 -6.7463 -5.9953 -5.9930 -5.4487 -5.4456 -0.9337 -0.9298 0.0833 0.0856 3.9849 3.9862 6.8844 6.8858 8.6267 8.6296 9.1860 9.1902 10.5290 10.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1956-0.4078 ( 2706 PWs) bands (ev): -26.5050 -26.5050 -26.2426 -26.2426 -21.2974 -21.2974 -10.2767 -10.2767 -10.0328 -10.0328 -9.9417 -9.9417 -6.9013 -6.9013 -6.7502 -6.7502 -6.0096 -6.0096 -5.4144 -5.4144 -0.9816 -0.9816 0.1183 0.1183 4.0067 4.0067 6.8062 6.8062 8.7568 8.7568 9.4102 9.4102 10.2313 10.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3745 0.0934 ( 2700 PWs) bands (ev): -26.5122 -26.5122 -26.2428 -26.2428 -21.2863 -21.2863 -10.2431 -10.2382 -10.0060 -10.0012 -9.9124 -9.9023 -6.9549 -6.9541 -6.8421 -6.8387 -6.0481 -6.0448 -5.3914 -5.3905 -0.7872 -0.7870 0.0950 0.0959 3.9606 3.9628 7.2557 7.2570 8.0875 8.0907 8.6260 8.6299 10.7016 10.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3745 0.2760 ( 2712 PWs) bands (ev): -26.5164 -26.5164 -26.2368 -26.2367 -21.2877 -21.2877 -10.2493 -10.2386 -10.0105 -10.0000 -9.9141 -9.9085 -6.9543 -6.9525 -6.8590 -6.8572 -6.0374 -6.0356 -5.3891 -5.3868 -0.8246 -0.8222 0.1205 0.1222 3.9660 3.9672 7.0401 7.0437 8.1907 8.1966 8.8680 8.8706 10.8278 10.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3745 0.4586 ( 2715 PWs) bands (ev): -26.5126 -26.5126 -26.2369 -26.2369 -21.2913 -21.2913 -10.2686 -10.2541 -10.0315 -10.0212 -9.9349 -9.9259 -6.9481 -6.9460 -6.8448 -6.8421 -6.0225 -6.0203 -5.3675 -5.3648 -0.8900 -0.8877 0.1709 0.1726 3.9988 3.9995 6.8241 6.8273 8.4079 8.4127 9.3459 9.3493 10.5703 10.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3745-0.4545 ( 2712 PWs) bands (ev): -26.5043 -26.5043 -26.2433 -26.2433 -21.2934 -21.2934 -10.2796 -10.2698 -10.0456 -10.0380 -9.9561 -9.9439 -6.9436 -6.9406 -6.8171 -6.8100 -6.0148 -6.0116 -5.3482 -5.3466 -0.9214 -0.9200 0.1972 0.1986 4.0324 4.0331 6.7766 6.7787 8.5702 8.5736 9.4798 9.4841 10.2807 10.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3745-0.2719 ( 2704 PWs) bands (ev): -26.4996 -26.4996 -26.2497 -26.2497 -21.2920 -21.2920 -10.2730 -10.2656 -10.0367 -10.0283 -9.9655 -9.9482 -6.9480 -6.9455 -6.7980 -6.7895 -6.0158 -6.0118 -5.3581 -5.3562 -0.8906 -0.8874 0.1752 0.1772 4.0292 4.0312 6.9206 6.9223 8.5047 8.5078 9.1425 9.1481 10.3519 10.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3745-0.0893 ( 2689 PWs) bands (ev): -26.5036 -26.5036 -26.2494 -26.2494 -21.2884 -21.2884 -10.2573 -10.2481 -10.0195 -10.0109 -9.9423 -9.9248 -6.9532 -6.9522 -6.8093 -6.8027 -6.0342 -6.0298 -5.3799 -5.3781 -0.8227 -0.8196 0.1236 0.1256 3.9902 3.9930 7.1600 7.1615 8.2810 8.2847 8.7634 8.7692 10.5701 10.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5535 0.0467 ( 2705 PWs) bands (ev): -26.5172 -26.5172 -26.2340 -26.2340 -21.2864 -21.2864 -10.2566 -10.2505 -10.0266 -10.0237 -9.9416 -9.9343 -6.9699 -6.9667 -6.8988 -6.8976 -6.1670 -6.1641 -5.1773 -5.1767 -0.8339 -0.8337 0.3682 0.3692 4.0197 4.0222 7.3018 7.3030 7.8648 7.8658 8.6907 8.6929 10.7157 10.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5535 0.2293 ( 2706 PWs) bands (ev): -26.5197 -26.5197 -26.2306 -26.2306 -21.2858 -21.2858 -10.2559 -10.2492 -10.0255 -10.0197 -9.9447 -9.9384 -7.0059 -7.0000 -6.9116 -6.9068 -6.1312 -6.1294 -5.1960 -5.1950 -0.8283 -0.8279 0.3649 0.3661 4.0228 4.0249 7.0709 7.0754 7.9143 7.9176 8.9903 8.9933 10.7905 10.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5535 0.4119 ( 2713 PWs) bands (ev): -26.5127 -26.5127 -26.2356 -26.2356 -21.2853 -21.2853 -10.2722 -10.2624 -10.0438 -10.0387 -9.9531 -9.9412 -7.0373 -7.0323 -6.9209 -6.9148 -6.0620 -6.0600 -5.2197 -5.2183 -0.8120 -0.8110 0.3604 0.3618 4.0536 4.0551 6.8086 6.8121 8.0789 8.0825 9.5074 9.5111 10.6257 10.6285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5535-0.5012 ( 2714 PWs) bands (ev): -26.5027 -26.5027 -26.2446 -26.2446 -21.2854 -21.2854 -10.2859 -10.2772 -10.0589 -10.0535 -9.9644 -9.9500 -7.0381 -7.0347 -6.9154 -6.9080 -6.0274 -6.0243 -5.2246 -5.2232 -0.8013 -0.7999 0.3590 0.3603 4.0834 4.0841 6.7400 6.7422 8.2035 8.2062 9.5775 9.5822 10.5938 10.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5535-0.3186 ( 2710 PWs) bands (ev): -26.4998 -26.4998 -26.2484 -26.2484 -21.2860 -21.2860 -10.2820 -10.2706 -10.0495 -10.0432 -9.9820 -9.9669 -6.9964 -6.9940 -6.9114 -6.9035 -6.0578 -6.0544 -5.2085 -5.2074 -0.8062 -0.8051 0.3616 0.3626 4.0860 4.0878 6.8988 6.9017 8.1838 8.1860 9.0778 9.0816 10.7733 10.7752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5535-0.1359 ( 2694 PWs) bands (ev): -26.5074 -26.5074 -26.2428 -26.2428 -21.2865 -21.2865 -10.2691 -10.2572 -10.0342 -10.0296 -9.9697 -9.9559 -6.9502 -6.9440 -6.9151 -6.9140 -6.1282 -6.1249 -5.1847 -5.1840 -0.8224 -0.8219 0.3663 0.3672 4.0532 4.0557 7.1828 7.1859 8.0151 8.0166 8.7265 8.7296 10.9045 10.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3413 0.2801 ( 2704 PWs) bands (ev): -26.5196 -26.5196 -26.2298 -26.2298 -21.2864 -21.2864 -10.2639 -10.2639 -10.0340 -10.0340 -9.9505 -9.9505 -7.0252 -7.0252 -6.8714 -6.8714 -6.2111 -6.2111 -5.0888 -5.0888 -0.8575 -0.8575 0.5101 0.5101 4.0525 4.0525 7.3172 7.3172 7.7414 7.7414 8.6614 8.6614 10.8773 10.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3413 0.4627 ( 2716 PWs) bands (ev): -26.5154 -26.5154 -26.2335 -26.2335 -21.2852 -21.2852 -10.2702 -10.2625 -10.0362 -10.0324 -9.9673 -9.9614 -7.0319 -7.0249 -6.9057 -6.9025 -6.1653 -6.1642 -5.1088 -5.1086 -0.8293 -0.8282 0.4933 0.4942 4.0682 4.0694 7.1373 7.1412 7.8173 7.8178 8.8386 8.8410 11.1203 11.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3413 0.6454 ( 2724 PWs) bands (ev): -26.5065 -26.5065 -26.2412 -26.2412 -21.2827 -21.2827 -10.2836 -10.2762 -10.0515 -10.0470 -9.9680 -9.9631 -7.0641 -7.0591 -6.9425 -6.9410 -6.0767 -6.0757 -5.1476 -5.1474 -0.7713 -0.7702 0.4593 0.4603 4.0964 4.0977 6.8475 6.8505 7.9623 7.9634 9.3135 9.3146 11.0507 11.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3413-0.2678 ( 2704 PWs) bands (ev): -26.5019 -26.5019 -26.2453 -26.2453 -21.2814 -21.2814 -10.2908 -10.2908 -10.0601 -10.0601 -9.9568 -9.9568 -7.0885 -7.0885 -6.9504 -6.9504 -6.0332 -6.0332 -5.1666 -5.1666 -0.7414 -0.7414 0.4421 0.4421 4.1088 4.1088 6.7283 6.7283 8.0305 8.0305 9.6628 9.6628 10.8387 10.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4051 ev ! total energy = -143.72652634 Ry Harris-Foulkes estimate = -143.72652630 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.99063819 Ry hartree contribution = 56.97170737 Ry xc contribution = -32.40509730 Ry ewald contribution = -73.30249823 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KNO2.save init_run : 102.41s CPU 175.82s WALL ( 1 calls) electrons : 733.46s CPU 762.73s WALL ( 1 calls) Called by init_run: wfcinit : 85.45s CPU 116.90s WALL ( 1 calls) potinit : 3.23s CPU 9.04s WALL ( 1 calls) Called by electrons: c_bands : 712.01s CPU 737.56s WALL ( 12 calls) sum_band : 16.73s CPU 18.18s WALL ( 12 calls) v_of_rho : 1.75s CPU 2.83s WALL ( 13 calls) v_h : 0.13s CPU 0.27s WALL ( 13 calls) v_xc : 1.61s CPU 2.37s WALL ( 13 calls) newd : 2.35s CPU 3.44s WALL ( 13 calls) mix_rho : 1.24s CPU 2.45s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.50s WALL ( 2800 calls) cegterg : 695.30s CPU 719.70s WALL ( 1344 calls) Called by sum_band: sum_band:bec : 0.84s CPU 1.41s WALL ( 1344 calls) addusdens : 0.57s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 602.34s CPU 650.60s WALL ( 6198 calls) s_psi : 4.45s CPU 5.26s WALL ( 6198 calls) g_psi : 0.07s CPU 0.14s WALL ( 4742 calls) cdiaghg : 53.06s CPU 55.44s WALL ( 6086 calls) cegterg:over : 54.68s CPU 54.60s WALL ( 4742 calls) cegterg:upda : 0.43s CPU 1.55s WALL ( 4742 calls) cegterg:last : 0.18s CPU 0.70s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 570.70s CPU 613.51s WALL ( 6198 calls) h_psi:vnl : 31.56s CPU 36.86s WALL ( 6198 calls) add_vuspsi : 1.97s CPU 5.34s WALL ( 6198 calls) General routines calbec : 32.32s CPU 33.41s WALL ( 7542 calls) fft : 4.25s CPU 10.01s WALL ( 387 calls) ffts : 0.73s CPU 2.37s WALL ( 100 calls) fftw : 578.35s CPU 617.62s WALL ( 580380 calls) interpolate : 1.19s CPU 2.91s WALL ( 100 calls) Parallel routines fft_scatter : 561.22s CPU 590.88s WALL ( 580867 calls) PWSCF : 14m14.04s CPU 17m30.06s WALL This run was terminated on: 19:51:44 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=