Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 1:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 20 2349 2349 355 Max 72 72 21 2352 2352 357 Sum 2569 2569 733 84615 84615 12813 bravais-lattice index = 14 lattice parameter (alat) = 9.6192 a.u. unit-cell volume = 599.8147 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.619240 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.530612 celldm(5)= 0.530612 celldm(6)= 0.530612 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.530612 0.847615 0.000000 ) a(3) = ( 0.530612 0.293840 0.795053 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.626006 -0.436029 ) b(2) = ( 0.000000 1.179781 -0.436029 ) b(3) = ( 0.000000 0.000000 1.257778 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2096296), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4192592), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6288888), wk = 0.0046296 k( 5) = ( 0.0000000 0.1966301 -0.0726715), wk = 0.0092593 k( 6) = ( 0.0000000 0.1966301 0.1369581), wk = 0.0092593 k( 7) = ( 0.0000000 0.1966301 0.3465876), wk = 0.0092593 k( 8) = ( 0.0000000 0.1966301 -0.7015603), wk = 0.0092593 k( 9) = ( 0.0000000 0.1966301 -0.4919307), wk = 0.0092593 k( 10) = ( 0.0000000 0.1966301 -0.2823011), wk = 0.0092593 k( 11) = ( 0.0000000 0.3932603 -0.1453431), wk = 0.0092593 k( 12) = ( 0.0000000 0.3932603 0.0642865), wk = 0.0092593 k( 13) = ( 0.0000000 0.3932603 0.2739161), wk = 0.0092593 k( 14) = ( 0.0000000 0.3932603 -0.7742319), wk = 0.0092593 k( 15) = ( 0.0000000 0.3932603 -0.5646023), wk = 0.0092593 k( 16) = ( 0.0000000 0.3932603 -0.3549727), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5898904 0.2180146), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5898904 0.4276442), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5898904 0.6372738), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5898904 -0.4108742), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1043343 -0.0726715), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1043343 0.1369581), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1043343 0.3465876), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1043343 -0.7015603), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1043343 -0.4919307), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1043343 -0.2823011), wk = 0.0092593 k( 27) = ( 0.1666667 0.0922959 -0.1453431), wk = 0.0092593 k( 28) = ( 0.1666667 0.0922959 0.0642865), wk = 0.0092593 k( 29) = ( 0.1666667 0.0922959 0.2739161), wk = 0.0092593 k( 30) = ( 0.1666667 0.0922959 -0.7742319), wk = 0.0092593 k( 31) = ( 0.1666667 0.0922959 -0.5646023), wk = 0.0092593 k( 32) = ( 0.1666667 0.0922959 -0.3549727), wk = 0.0092593 k( 33) = ( 0.1666667 0.2889260 -0.2180146), wk = 0.0092593 k( 34) = ( 0.1666667 0.2889260 -0.0083850), wk = 0.0092593 k( 35) = ( 0.1666667 0.2889260 0.2012446), wk = 0.0092593 k( 36) = ( 0.1666667 0.2889260 -0.8469034), wk = 0.0092593 k( 37) = ( 0.1666667 0.2889260 -0.6372738), wk = 0.0092593 k( 38) = ( 0.1666667 0.2889260 -0.4276442), wk = 0.0092593 k( 39) = ( 0.1666667 -0.6942247 0.1453431), wk = 0.0092593 k( 40) = ( 0.1666667 -0.6942247 0.3549727), wk = 0.0092593 k( 41) = ( 0.1666667 -0.6942247 0.5646023), wk = 0.0092593 k( 42) = ( 0.1666667 -0.6942247 -0.4835457), wk = 0.0092593 k( 43) = ( 0.1666667 -0.6942247 -0.2739161), wk = 0.0092593 k( 44) = ( 0.1666667 -0.6942247 -0.0642865), wk = 0.0092593 k( 45) = ( 0.1666667 -0.4975945 0.0726715), wk = 0.0092593 k( 46) = ( 0.1666667 -0.4975945 0.2823011), wk = 0.0092593 k( 47) = ( 0.1666667 -0.4975945 0.4919307), wk = 0.0092593 k( 48) = ( 0.1666667 -0.4975945 -0.5562172), wk = 0.0092593 k( 49) = ( 0.1666667 -0.4975945 -0.3465876), wk = 0.0092593 k( 50) = ( 0.1666667 -0.4975945 -0.1369581), wk = 0.0092593 k( 51) = ( 0.1666667 -0.3009644 -0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.3009644 0.2096296), wk = 0.0092593 k( 53) = ( 0.1666667 -0.3009644 0.4192592), wk = 0.0092593 k( 54) = ( 0.1666667 -0.3009644 -0.6288888), wk = 0.0092593 k( 55) = ( 0.1666667 -0.3009644 -0.4192592), wk = 0.0092593 k( 56) = ( 0.1666667 -0.3009644 -0.2096296), wk = 0.0092593 k( 57) = ( 0.3333333 -0.2086685 -0.1453431), wk = 0.0092593 k( 58) = ( 0.3333333 -0.2086685 0.0642865), wk = 0.0092593 k( 59) = ( 0.3333333 -0.2086685 0.2739161), wk = 0.0092593 k( 60) = ( 0.3333333 -0.2086685 -0.7742319), wk = 0.0092593 k( 61) = ( 0.3333333 -0.2086685 -0.5646023), wk = 0.0092593 k( 62) = ( 0.3333333 -0.2086685 -0.3549727), wk = 0.0092593 k( 63) = ( 0.3333333 -0.0120384 -0.2180146), wk = 0.0092593 k( 64) = ( 0.3333333 -0.0120384 -0.0083850), wk = 0.0092593 k( 65) = ( 0.3333333 -0.0120384 0.2012446), wk = 0.0092593 k( 66) = ( 0.3333333 -0.0120384 -0.8469034), wk = 0.0092593 k( 67) = ( 0.3333333 -0.0120384 -0.6372738), wk = 0.0092593 k( 68) = ( 0.3333333 -0.0120384 -0.4276442), wk = 0.0092593 k( 69) = ( 0.3333333 0.1845918 -0.2906862), wk = 0.0092593 k( 70) = ( 0.3333333 0.1845918 -0.0810566), wk = 0.0092593 k( 71) = ( 0.3333333 0.1845918 0.1285730), wk = 0.0092593 k( 72) = ( 0.3333333 0.1845918 -0.9195750), wk = 0.0092593 k( 73) = ( 0.3333333 0.1845918 -0.7099454), wk = 0.0092593 k( 74) = ( 0.3333333 0.1845918 -0.5003158), wk = 0.0092593 k( 75) = ( 0.3333333 -0.7985589 0.0726715), wk = 0.0092593 k( 76) = ( 0.3333333 -0.7985589 0.2823011), wk = 0.0092593 k( 77) = ( 0.3333333 -0.7985589 0.4919307), wk = 0.0092593 k( 78) = ( 0.3333333 -0.7985589 -0.5562172), wk = 0.0092593 k( 79) = ( 0.3333333 -0.7985589 -0.3465876), wk = 0.0092593 k( 80) = ( 0.3333333 -0.7985589 -0.1369581), wk = 0.0092593 k( 81) = ( 0.3333333 -0.6019288 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.6019288 0.2096296), wk = 0.0092593 k( 83) = ( 0.3333333 -0.6019288 0.4192592), wk = 0.0092593 k( 84) = ( 0.3333333 -0.6019288 -0.6288888), wk = 0.0092593 k( 85) = ( 0.3333333 -0.6019288 -0.4192592), wk = 0.0092593 k( 86) = ( 0.3333333 -0.6019288 -0.2096296), wk = 0.0092593 k( 87) = ( 0.3333333 -0.4052987 -0.0726715), wk = 0.0092593 k( 88) = ( 0.3333333 -0.4052987 0.1369581), wk = 0.0092593 k( 89) = ( 0.3333333 -0.4052987 0.3465876), wk = 0.0092593 k( 90) = ( 0.3333333 -0.4052987 -0.7015603), wk = 0.0092593 k( 91) = ( 0.3333333 -0.4052987 -0.4919307), wk = 0.0092593 k( 92) = ( 0.3333333 -0.4052987 -0.2823011), wk = 0.0092593 k( 93) = ( -0.5000000 0.3130028 0.2180146), wk = 0.0046296 k( 94) = ( -0.5000000 0.3130028 0.4276442), wk = 0.0092593 k( 95) = ( -0.5000000 0.3130028 0.6372738), wk = 0.0092593 k( 96) = ( -0.5000000 0.3130028 -0.4108742), wk = 0.0046296 k( 97) = ( -0.5000000 0.5096329 0.1453431), wk = 0.0092593 k( 98) = ( -0.5000000 0.5096329 0.3549727), wk = 0.0092593 k( 99) = ( -0.5000000 0.5096329 0.5646023), wk = 0.0092593 k( 100) = ( -0.5000000 0.5096329 -0.4835457), wk = 0.0092593 k( 101) = ( -0.5000000 0.5096329 -0.2739161), wk = 0.0092593 k( 102) = ( -0.5000000 0.5096329 -0.0642865), wk = 0.0092593 k( 103) = ( -0.5000000 0.7062631 0.0726715), wk = 0.0092593 k( 104) = ( -0.5000000 0.7062631 0.2823011), wk = 0.0092593 k( 105) = ( -0.5000000 0.7062631 0.4919307), wk = 0.0092593 k( 106) = ( -0.5000000 0.7062631 -0.5562172), wk = 0.0092593 k( 107) = ( -0.5000000 0.7062631 -0.3465876), wk = 0.0092593 k( 108) = ( -0.5000000 0.7062631 -0.1369581), wk = 0.0092593 k( 109) = ( -0.5000000 -0.2768877 0.4360293), wk = 0.0046296 k( 110) = ( -0.5000000 -0.2768877 0.6456589), wk = 0.0092593 k( 111) = ( -0.5000000 -0.2768877 0.8552885), wk = 0.0092593 k( 112) = ( -0.5000000 -0.2768877 -0.1928595), 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: 84615 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 606, 60) NL pseudopotentials 0.61 Mb ( 303, 132) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2352) G-vector shells 0.01 Mb ( 1896) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 606, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.24 Mb ( 132, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 49.99523, renormalised to 50.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 98.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 41.5 secs total energy = -321.46082533 Ry Harris-Foulkes estimate = -322.03732463 Ry estimated scf accuracy < 0.80577685 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.0 total cpu time spent up to now is 72.1 secs total energy = -321.68555539 Ry Harris-Foulkes estimate = -321.96649588 Ry estimated scf accuracy < 0.54079925 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 97.8 secs total energy = -321.79950594 Ry Harris-Foulkes estimate = -321.79952067 Ry estimated scf accuracy < 0.00303024 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-06, avg # of iterations = 6.9 total cpu time spent up to now is 136.4 secs total energy = -321.80029754 Ry Harris-Foulkes estimate = -321.80031687 Ry estimated scf accuracy < 0.00005831 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.7 total cpu time spent up to now is 161.2 secs total energy = -321.80030500 Ry Harris-Foulkes estimate = -321.80030422 Ry estimated scf accuracy < 0.00000431 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 185.7 secs total energy = -321.80030560 Ry Harris-Foulkes estimate = -321.80030568 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 211.3 secs total energy = -321.80030561 Ry Harris-Foulkes estimate = -321.80030563 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 237.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10591 PWs) bands (ev): -41.3771 -41.3771 -23.9564 -23.9564 -21.6502 -21.6502 -21.6395 -21.6395 -21.6366 -21.6366 -20.7248 -20.7248 -20.7247 -20.7247 -8.6978 -8.6978 -5.7437 -5.7437 -5.7434 -5.7434 -5.6164 -5.6164 -3.7279 -3.7279 -3.6258 -3.6258 -3.6049 -3.6049 -2.7617 -2.7617 -2.7583 -2.7583 -1.3661 -1.3661 -1.0517 -1.0517 -1.0472 -1.0472 -0.9240 -0.9240 -0.8855 -0.8855 -0.8826 -0.8826 -0.3119 -0.3119 -0.0970 -0.0970 -0.0743 -0.0743 8.2145 8.2145 11.8869 11.8869 12.8870 12.8870 13.1533 13.1533 13.1824 13.1824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2096 ( 10597 PWs) bands (ev): -41.3770 -41.3770 -23.9344 -23.9344 -21.6753 -21.6753 -21.6438 -21.6438 -21.6339 -21.6339 -20.7369 -20.7369 -20.7284 -20.7284 -8.6259 -8.6259 -5.7610 -5.7610 -5.6583 -5.6583 -5.5689 -5.5689 -3.6458 -3.6458 -3.6042 -3.6042 -3.5159 -3.5159 -2.8545 -2.8545 -2.8411 -2.8411 -1.3437 -1.3437 -1.1957 -1.1957 -1.0879 -1.0879 -1.0415 -1.0415 -0.9538 -0.9538 -0.9123 -0.9123 -0.2846 -0.2846 -0.1150 -0.1150 -0.0888 -0.0888 8.5250 8.5250 11.7760 11.7760 13.0866 13.0866 13.1759 13.1759 13.5441 13.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4193 ( 10591 PWs) bands (ev): -41.3770 -41.3770 -23.8883 -23.8883 -21.7472 -21.7472 -21.6411 -21.6411 -21.6190 -21.6190 -20.7617 -20.7617 -20.7357 -20.7357 -8.4758 -8.4758 -5.8155 -5.8155 -5.4850 -5.4850 -5.4100 -5.4100 -3.6458 -3.6458 -3.4956 -3.4956 -3.2991 -3.2991 -3.0279 -3.0279 -2.9164 -2.9164 -1.6547 -1.6547 -1.3993 -1.3993 -1.3443 -1.3443 -1.0586 -1.0586 -0.9436 -0.9436 -0.9174 -0.9174 -0.2560 -0.2560 -0.1763 -0.1763 -0.1158 -0.1158 9.1949 9.1949 11.7339 11.7339 12.7653 12.7653 13.7403 13.7403 14.0117 14.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6289 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8642 -23.8642 -21.7843 -21.7843 -21.6404 -21.6404 -21.6104 -21.6104 -20.7746 -20.7746 -20.7394 -20.7394 -8.3971 -8.3971 -5.8467 -5.8467 -5.4011 -5.4011 -5.2885 -5.2885 -3.7406 -3.7406 -3.4312 -3.4312 -3.1676 -3.1676 -3.1115 -3.1115 -2.8582 -2.8582 -1.9087 -1.9087 -1.5596 -1.5596 -1.4142 -1.4142 -1.0575 -1.0575 -0.9183 -0.9183 -0.8985 -0.8985 -0.2661 -0.2661 -0.2042 -0.2042 -0.1283 -0.1283 9.5717 9.5717 11.8707 11.8707 12.3795 12.3795 13.7703 13.7703 14.7652 14.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966-0.0727 ( 10597 PWs) bands (ev): -41.3770 -41.3770 -23.9344 -23.9344 -21.6752 -21.6752 -21.6439 -21.6439 -21.6339 -21.6339 -20.7369 -20.7369 -20.7283 -20.7283 -8.6259 -8.6259 -5.7611 -5.7611 -5.6582 -5.6582 -5.5689 -5.5689 -3.6458 -3.6458 -3.6042 -3.6042 -3.5159 -3.5159 -2.8544 -2.8544 -2.8412 -2.8412 -1.3437 -1.3437 -1.1957 -1.1957 -1.0879 -1.0879 -1.0415 -1.0415 -0.9538 -0.9538 -0.9123 -0.9123 -0.2846 -0.2846 -0.1150 -0.1150 -0.0888 -0.0888 8.5250 8.5250 11.7760 11.7760 13.0866 13.0866 13.1759 13.1759 13.5441 13.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966 0.1370 ( 10587 PWs) bands (ev): -41.3770 -41.3770 -23.9277 -23.9277 -21.6606 -21.6606 -21.6535 -21.6535 -21.6489 -21.6489 -20.7509 -20.7509 -20.7174 -20.7174 -8.5957 -8.5957 -5.7083 -5.7083 -5.6626 -5.6626 -5.5811 -5.5811 -3.6951 -3.6951 -3.5346 -3.5346 -3.4771 -3.4771 -2.9717 -2.9717 -2.7628 -2.7628 -1.3413 -1.3413 -1.2232 -1.2232 -1.1533 -1.1533 -1.0496 -1.0496 -0.9770 -0.9770 -0.9321 -0.9321 -0.2884 -0.2884 -0.1243 -0.1243 -0.0987 -0.0987 8.6305 8.6305 11.8029 11.8029 13.0673 13.0673 13.2467 13.2467 13.5858 13.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966 0.3466 ( 10592 PWs) bands (ev): -41.3770 -41.3770 -23.8893 -23.8893 -21.7161 -21.7161 -21.6509 -21.6509 -21.6451 -21.6451 -20.7629 -20.7629 -20.7281 -20.7281 -8.4600 -8.4600 -5.7579 -5.7579 -5.5683 -5.5683 -5.4131 -5.4131 -3.6443 -3.6443 -3.5552 -3.5552 -3.2851 -3.2851 -3.0405 -3.0405 -2.8422 -2.8422 -1.5464 -1.5464 -1.4606 -1.4606 -1.2426 -1.2426 -1.1195 -1.1195 -1.0039 -1.0039 -0.9636 -0.9636 -0.2613 -0.2613 -0.1784 -0.1784 -0.1248 -0.1248 9.1886 9.1886 11.9122 11.9122 12.8416 12.8416 13.4376 13.4376 13.8872 13.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966-0.7016 ( 10588 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7643 -21.7643 -21.6584 -21.6584 -21.6301 -21.6301 -20.7640 -20.7640 -20.7464 -20.7464 -8.3500 -8.3500 -5.7905 -5.7905 -5.4380 -5.4380 -5.3169 -5.3169 -3.7026 -3.7026 -3.4708 -3.4708 -3.1339 -3.1339 -3.0535 -3.0535 -2.9690 -2.9690 -1.7630 -1.7630 -1.5796 -1.5796 -1.3508 -1.3508 -1.1936 -1.1936 -0.9914 -0.9914 -0.9523 -0.9523 -0.2474 -0.2474 -0.2186 -0.2186 -0.1492 -0.1492 9.6932 9.6932 12.0985 12.0985 12.4200 12.4200 13.6506 13.6506 14.1222 14.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966-0.4919 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8638 -23.8638 -21.7522 -21.7522 -21.6717 -21.6717 -21.6179 -21.6179 -20.7675 -20.7675 -20.7403 -20.7403 -8.3848 -8.3848 -5.7602 -5.7602 -5.4702 -5.4702 -5.3736 -5.3736 -3.6420 -3.6420 -3.4059 -3.4059 -3.3039 -3.3039 -3.0651 -3.0651 -2.9355 -2.9355 -1.7709 -1.7709 -1.3765 -1.3765 -1.3361 -1.3361 -1.2062 -1.2062 -1.0375 -1.0375 -0.9485 -0.9485 -0.2477 -0.2477 -0.1923 -0.1923 -0.1413 -0.1413 9.5740 9.5740 11.7423 11.7423 12.9632 12.9632 13.3152 13.3152 14.2868 14.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1966-0.2823 ( 10585 PWs) bands (ev): -41.3770 -41.3770 -23.9034 -23.9034 -21.7031 -21.7031 -21.6634 -21.6634 -21.6248 -21.6248 -20.7540 -20.7540 -20.7313 -20.7313 -8.5245 -8.5245 -5.7306 -5.7306 -5.6373 -5.6373 -5.4609 -5.4609 -3.6080 -3.6080 -3.5259 -3.5259 -3.4137 -3.4137 -2.9922 -2.9922 -2.8737 -2.8737 -1.5155 -1.5155 -1.2866 -1.2866 -1.1397 -1.1397 -1.0973 -1.0973 -1.0517 -1.0517 -0.9516 -0.9516 -0.2568 -0.2568 -0.1448 -0.1448 -0.1065 -0.1065 8.9653 8.9653 11.6892 11.6892 13.0566 13.0566 13.5365 13.5365 13.7277 13.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3933-0.1453 ( 10591 PWs) bands (ev): -41.3770 -41.3770 -23.8883 -23.8883 -21.7472 -21.7472 -21.6411 -21.6411 -21.6191 -21.6191 -20.7618 -20.7618 -20.7357 -20.7357 -8.4758 -8.4758 -5.8155 -5.8155 -5.4850 -5.4850 -5.4099 -5.4099 -3.6458 -3.6458 -3.4956 -3.4956 -3.2991 -3.2991 -3.0279 -3.0279 -2.9164 -2.9164 -1.6548 -1.6548 -1.3993 -1.3993 -1.3443 -1.3443 -1.0586 -1.0586 -0.9437 -0.9437 -0.9174 -0.9174 -0.2560 -0.2560 -0.1763 -0.1763 -0.1158 -0.1158 9.1949 9.1949 11.7339 11.7339 12.7653 12.7653 13.7403 13.7403 14.0117 14.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3933 0.0643 ( 10592 PWs) bands (ev): -41.3770 -41.3770 -23.8893 -23.8893 -21.7146 -21.7146 -21.6611 -21.6611 -21.6358 -21.6358 -20.7776 -20.7776 -20.7140 -20.7140 -8.4622 -8.4622 -5.7028 -5.7028 -5.5377 -5.5377 -5.5056 -5.5056 -3.6512 -3.6512 -3.4623 -3.4623 -3.3403 -3.3403 -3.0991 -3.0991 -2.8112 -2.8112 -1.6257 -1.6257 -1.3273 -1.3273 -1.1980 -1.1980 -1.1708 -1.1708 -1.0527 -1.0527 -0.9573 -0.9573 -0.2764 -0.2764 -0.1603 -0.1603 -0.1263 -0.1263 9.2064 9.2064 11.6907 11.6907 13.2573 13.2573 13.5660 13.5660 13.7543 13.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3933 0.2739 ( 10577 PWs) bands (ev): -41.3770 -41.3770 -23.8657 -23.8657 -21.7019 -21.7019 -21.6748 -21.6748 -21.6712 -21.6712 -20.7954 -20.7954 -20.7029 -20.7029 -8.3559 -8.3559 -5.6300 -5.6300 -5.5691 -5.5691 -5.4503 -5.4503 -3.7501 -3.7501 -3.5385 -3.5385 -3.1875 -3.1875 -2.9814 -2.9814 -2.7514 -2.7514 -1.7500 -1.7500 -1.5016 -1.5016 -1.4057 -1.4057 -1.2322 -1.2322 -0.9785 -0.9785 -0.9457 -0.9457 -0.2954 -0.2954 -0.2193 -0.2193 -0.1165 -0.1165 9.5977 9.5977 11.8845 11.8845 13.2720 13.2720 13.3319 13.3319 13.9206 13.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3933-0.7742 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7290 -21.7290 -21.6889 -21.6889 -21.6656 -21.6656 -20.7947 -20.7947 -20.7135 -20.7135 -8.2577 -8.2577 -5.6607 -5.6607 -5.5083 -5.5083 -5.3663 -5.3663 -3.6959 -3.6959 -3.6420 -3.6420 -3.0413 -3.0413 -2.9404 -2.9404 -2.8387 -2.8387 -1.8160 -1.8160 -1.6655 -1.6655 -1.4899 -1.4899 -1.1749 -1.1749 -1.0963 -1.0963 -0.9468 -0.9468 -0.2880 -0.2880 -0.2524 -0.2524 -0.1346 -0.1346 10.0092 10.0092 12.2600 12.2600 12.7300 12.7300 13.4347 13.4347 13.7768 13.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3933-0.5646 ( 10597 PWs) bands (ev): -41.3770 -41.3770 -23.8395 -23.8395 -21.7303 -21.7303 -21.7073 -21.7073 -21.6443 -21.6443 -20.7766 -20.7766 -20.7349 -20.7349 -8.2735 -8.2735 -5.6514 -5.6514 -5.4915 -5.4915 -5.3835 -5.3835 -3.6046 -3.6046 -3.4183 -3.4183 -3.2873 -3.2873 -3.1127 -3.1127 -2.9020 -2.9020 -1.6131 -1.6131 -1.5515 -1.5515 -1.4100 -1.4100 -1.3028 -1.3028 -1.1945 -1.1945 -0.9421 -0.9421 -0.2559 -0.2559 -0.2183 -0.2183 -0.1713 -0.1713 9.9881 9.9881 12.2133 12.2133 12.4687 12.4687 13.4132 13.4132 14.2179 14.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3933-0.3550 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8638 -23.8638 -21.7547 -21.7547 -21.6583 -21.6583 -21.6292 -21.6292 -20.7637 -20.7637 -20.7438 -20.7438 -8.3850 -8.3850 -5.7599 -5.7599 -5.5113 -5.5113 -5.3255 -5.3255 -3.6353 -3.6353 -3.4669 -3.4669 -3.2624 -3.2624 -3.0515 -3.0515 -2.9433 -2.9433 -1.7220 -1.7220 -1.5148 -1.5148 -1.3099 -1.3099 -1.1370 -1.1370 -1.0550 -1.0550 -0.9347 -0.9347 -0.2416 -0.2416 -0.2034 -0.2034 -0.1380 -0.1380 9.5651 9.5651 11.9267 11.9267 12.4280 12.4280 13.8278 13.8278 14.3602 14.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5899 0.2180 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8642 -23.8642 -21.7843 -21.7843 -21.6404 -21.6404 -21.6104 -21.6104 -20.7746 -20.7746 -20.7394 -20.7394 -8.3971 -8.3971 -5.8467 -5.8467 -5.4011 -5.4011 -5.2885 -5.2885 -3.7406 -3.7406 -3.4312 -3.4312 -3.1676 -3.1676 -3.1115 -3.1115 -2.8582 -2.8582 -1.9087 -1.9087 -1.5595 -1.5595 -1.4142 -1.4142 -1.0575 -1.0575 -0.9183 -0.9183 -0.8985 -0.8985 -0.2661 -0.2661 -0.2042 -0.2042 -0.1283 -0.1283 9.5717 9.5717 11.8707 11.8707 12.3795 12.3795 13.7703 13.7703 14.7653 14.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5899 0.4276 ( 10588 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7641 -21.7641 -21.6533 -21.6533 -21.6349 -21.6349 -20.7822 -20.7822 -20.7286 -20.7286 -8.3527 -8.3527 -5.7569 -5.7569 -5.4312 -5.4312 -5.3618 -5.3618 -3.6287 -3.6287 -3.4413 -3.4413 -3.3001 -3.3001 -3.1157 -3.1157 -2.8295 -2.8295 -1.8551 -1.8551 -1.4791 -1.4791 -1.3421 -1.3421 -1.1574 -1.1574 -1.0724 -1.0724 -0.9314 -0.9314 -0.2744 -0.2744 -0.1830 -0.1830 -0.1571 -0.1571 9.7159 9.7159 11.8191 11.8191 12.6267 12.6267 13.9036 13.9036 14.0690 14.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5899 0.6373 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7279 -21.7279 -21.6851 -21.6851 -21.6702 -21.6702 -20.8019 -20.8019 -20.7066 -20.7066 -8.2605 -8.2605 -5.5914 -5.5914 -5.4868 -5.4868 -5.4621 -5.4621 -3.6896 -3.6896 -3.5540 -3.5540 -3.2122 -3.2122 -2.9590 -2.9590 -2.7429 -2.7429 -1.9065 -1.9065 -1.5003 -1.5003 -1.4451 -1.4451 -1.3159 -1.3159 -1.0766 -1.0766 -0.9392 -0.9392 -0.3023 -0.3023 -0.2404 -0.2404 -0.1301 -0.1301 10.0420 10.0420 11.9279 11.9279 12.9819 12.9819 13.5647 13.5647 13.9438 13.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5899-0.4109 ( 10566 PWs) bands (ev): -41.3770 -41.3770 -23.8322 -23.8322 -21.7304 -21.7304 -21.6854 -21.6854 -21.6809 -21.6809 -20.8136 -20.8136 -20.6958 -20.6958 -8.2126 -8.2126 -5.5882 -5.5882 -5.5371 -5.5371 -5.3885 -5.3885 -3.7798 -3.7798 -3.6834 -3.6834 -2.9884 -2.9884 -2.7961 -2.7961 -2.6972 -2.6972 -2.0414 -2.0414 -1.7356 -1.7356 -1.5554 -1.5554 -1.2723 -1.2723 -0.9638 -0.9638 -0.9306 -0.9306 -0.3232 -0.3232 -0.2856 -0.2856 -0.1079 -0.1079 10.2295 10.2295 12.0792 12.0792 13.1562 13.1562 13.4422 13.4422 13.6810 13.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1043-0.0727 ( 10597 PWs) bands (ev): -41.3770 -41.3770 -23.9344 -23.9344 -21.6753 -21.6753 -21.6439 -21.6439 -21.6338 -21.6338 -20.7368 -20.7368 -20.7284 -20.7284 -8.6259 -8.6259 -5.7610 -5.7610 -5.6582 -5.6582 -5.5689 -5.5689 -3.6458 -3.6458 -3.6042 -3.6042 -3.5159 -3.5159 -2.8545 -2.8545 -2.8411 -2.8411 -1.3437 -1.3437 -1.1957 -1.1957 -1.0880 -1.0880 -1.0415 -1.0415 -0.9539 -0.9539 -0.9123 -0.9123 -0.2846 -0.2846 -0.1150 -0.1150 -0.0888 -0.0888 8.5250 8.5250 11.7760 11.7760 13.0866 13.0866 13.1759 13.1759 13.5441 13.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1043 0.1370 ( 10587 PWs) bands (ev): -41.3770 -41.3770 -23.9277 -23.9277 -21.6606 -21.6606 -21.6535 -21.6535 -21.6489 -21.6489 -20.7509 -20.7509 -20.7174 -20.7174 -8.5957 -8.5957 -5.7083 -5.7083 -5.6625 -5.6625 -5.5812 -5.5812 -3.6951 -3.6951 -3.5346 -3.5346 -3.4771 -3.4771 -2.9717 -2.9717 -2.7628 -2.7628 -1.3413 -1.3413 -1.2232 -1.2232 -1.1533 -1.1533 -1.0496 -1.0496 -0.9770 -0.9770 -0.9321 -0.9321 -0.2884 -0.2884 -0.1243 -0.1243 -0.0987 -0.0987 8.6305 8.6305 11.8029 11.8029 13.0673 13.0673 13.2467 13.2467 13.5859 13.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1043 0.3466 ( 10592 PWs) bands (ev): -41.3770 -41.3770 -23.8893 -23.8893 -21.7146 -21.7146 -21.6611 -21.6611 -21.6358 -21.6358 -20.7776 -20.7776 -20.7140 -20.7140 -8.4622 -8.4622 -5.7028 -5.7028 -5.5377 -5.5377 -5.5056 -5.5056 -3.6512 -3.6512 -3.4623 -3.4623 -3.3403 -3.3403 -3.0991 -3.0991 -2.8112 -2.8112 -1.6257 -1.6257 -1.3273 -1.3273 -1.1980 -1.1980 -1.1708 -1.1708 -1.0527 -1.0527 -0.9573 -0.9573 -0.2764 -0.2764 -0.1603 -0.1603 -0.1263 -0.1263 9.2064 9.2064 11.6907 11.6907 13.2573 13.2573 13.5660 13.5660 13.7543 13.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1043-0.7016 ( 10588 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7641 -21.7641 -21.6534 -21.6534 -21.6349 -21.6349 -20.7822 -20.7822 -20.7286 -20.7286 -8.3527 -8.3527 -5.7569 -5.7569 -5.4311 -5.4311 -5.3619 -5.3619 -3.6287 -3.6287 -3.4413 -3.4413 -3.3002 -3.3002 -3.1157 -3.1157 -2.8295 -2.8295 -1.8551 -1.8551 -1.4792 -1.4792 -1.3421 -1.3421 -1.1574 -1.1574 -1.0724 -1.0724 -0.9314 -0.9314 -0.2744 -0.2744 -0.1830 -0.1830 -0.1571 -0.1571 9.7159 9.7159 11.8191 11.8191 12.6267 12.6267 13.9036 13.9036 14.0690 14.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1043-0.4919 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8638 -23.8638 -21.7547 -21.7547 -21.6583 -21.6583 -21.6291 -21.6291 -20.7636 -20.7636 -20.7439 -20.7439 -8.3850 -8.3850 -5.7599 -5.7599 -5.5113 -5.5113 -5.3255 -5.3255 -3.6353 -3.6353 -3.4669 -3.4669 -3.2624 -3.2624 -3.0515 -3.0515 -2.9433 -2.9433 -1.7220 -1.7220 -1.5149 -1.5149 -1.3099 -1.3099 -1.1371 -1.1371 -1.0550 -1.0550 -0.9347 -0.9347 -0.2416 -0.2416 -0.2035 -0.2035 -0.1380 -0.1380 9.5651 9.5651 11.9267 11.9267 12.4280 12.4280 13.8278 13.8279 14.3602 14.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1043-0.2823 ( 10585 PWs) bands (ev): -41.3770 -41.3770 -23.9034 -23.9034 -21.7031 -21.7031 -21.6634 -21.6634 -21.6248 -21.6248 -20.7539 -20.7539 -20.7313 -20.7313 -8.5245 -8.5245 -5.7306 -5.7306 -5.6373 -5.6373 -5.4609 -5.4609 -3.6080 -3.6080 -3.5259 -3.5259 -3.4137 -3.4137 -2.9921 -2.9921 -2.8737 -2.8737 -1.5155 -1.5155 -1.2866 -1.2866 -1.1398 -1.1398 -1.0972 -1.0972 -1.0517 -1.0517 -0.9516 -0.9516 -0.2568 -0.2568 -0.1449 -0.1449 -0.1065 -0.1065 8.9653 8.9653 11.6892 11.6892 13.0566 13.0566 13.5365 13.5365 13.7277 13.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0923-0.1453 ( 10587 PWs) bands (ev): -41.3770 -41.3770 -23.9277 -23.9277 -21.6605 -21.6605 -21.6535 -21.6535 -21.6489 -21.6489 -20.7508 -20.7508 -20.7174 -20.7174 -8.5957 -8.5957 -5.7084 -5.7084 -5.6625 -5.6625 -5.5811 -5.5811 -3.6951 -3.6951 -3.5345 -3.5345 -3.4771 -3.4771 -2.9716 -2.9716 -2.7628 -2.7628 -1.3413 -1.3413 -1.2232 -1.2232 -1.1532 -1.1532 -1.0495 -1.0495 -0.9771 -0.9771 -0.9322 -0.9322 -0.2884 -0.2884 -0.1243 -0.1243 -0.0987 -0.0987 8.6305 8.6305 11.8029 11.8029 13.0673 13.0673 13.2467 13.2467 13.5859 13.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0923 0.0643 ( 10550 PWs) bands (ev): -41.3770 -41.3770 -23.9372 -23.9372 -21.6822 -21.6822 -21.6364 -21.6364 -21.6329 -21.6329 -20.7312 -20.7312 -20.7311 -20.7311 -8.6183 -8.6183 -5.6674 -5.6674 -5.6672 -5.6672 -5.6415 -5.6415 -3.6734 -3.6734 -3.5630 -3.5630 -3.5392 -3.5392 -2.8459 -2.8459 -2.8397 -2.8397 -1.3500 -1.3500 -1.1556 -1.1556 -1.1387 -1.1387 -1.1164 -1.1164 -0.9072 -0.9072 -0.8852 -0.8852 -0.3158 -0.3158 -0.1270 -0.1270 -0.1041 -0.1041 8.5124 8.5124 11.8938 11.8938 12.7939 12.7939 13.4222 13.4222 13.4511 13.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0923 0.2739 ( 10580 PWs) bands (ev): -41.3770 -41.3770 -23.9077 -23.9077 -21.7036 -21.7036 -21.6633 -21.6633 -21.6223 -21.6223 -20.7526 -20.7526 -20.7281 -20.7281 -8.5130 -8.5130 -5.7107 -5.7107 -5.6007 -5.6007 -5.4969 -5.4969 -3.6000 -3.6000 -3.5232 -3.5232 -3.4245 -3.4245 -3.0239 -3.0239 -2.8507 -2.8507 -1.4774 -1.4774 -1.3194 -1.3194 -1.1573 -1.1573 -1.1155 -1.1155 -1.0760 -1.0760 -0.9318 -0.9318 -0.2920 -0.2920 -0.1622 -0.1622 -0.1302 -0.1302 8.9518 8.9518 11.8715 11.8715 12.9070 12.9070 13.3130 13.3130 14.1051 14.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0923-0.7742 ( 10614 PWs) bands (ev): -41.3770 -41.3770 -23.8668 -23.8668 -21.7518 -21.7518 -21.6653 -21.6653 -21.6236 -21.6236 -20.7660 -20.7660 -20.7383 -20.7383 -8.3776 -8.3776 -5.7668 -5.7668 -5.4751 -5.4751 -5.3411 -5.3411 -3.6358 -3.6358 -3.4491 -3.4491 -3.2313 -3.2313 -3.1028 -3.1028 -2.9428 -2.9428 -1.7153 -1.7153 -1.4725 -1.4725 -1.3584 -1.3584 -1.1287 -1.1287 -1.0869 -1.0869 -0.9461 -0.9461 -0.2686 -0.2686 -0.2141 -0.2141 -0.1476 -0.1476 9.5756 9.5756 11.9432 11.9432 12.7271 12.7271 13.5255 13.5255 14.0271 14.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0923-0.5646 ( 10582 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7654 -21.7654 -21.6547 -21.6547 -21.6326 -21.6326 -20.7742 -20.7742 -20.7363 -20.7363 -8.3523 -8.3523 -5.7742 -5.7742 -5.4147 -5.4147 -5.3614 -5.3614 -3.6985 -3.6985 -3.4073 -3.4073 -3.2311 -3.2311 -3.0713 -3.0713 -2.8911 -2.8911 -1.8669 -1.8669 -1.4892 -1.4892 -1.3569 -1.3569 -1.1404 -1.1404 -1.0660 -1.0660 -0.9308 -0.9308 -0.2681 -0.2681 -0.2251 -0.2251 -0.1282 -0.1282 9.7207 9.7207 11.9573 11.9573 12.4784 12.4784 13.7937 13.7937 14.1316 14.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0923-0.3550 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8879 -23.8879 -21.7172 -21.7172 -21.6557 -21.6557 -21.6397 -21.6397 -20.7710 -20.7710 -20.7218 -20.7218 -8.4653 -8.4653 -5.7273 -5.7273 -5.5737 -5.5737 -5.4509 -5.4509 -3.6818 -3.6818 -3.4383 -3.4383 -3.3617 -3.3617 -3.0315 -3.0315 -2.8395 -2.8395 -1.6251 -1.6251 -1.3991 -1.3991 -1.1928 -1.1928 -1.1003 -1.1003 -1.0497 -1.0497 -0.9575 -0.9575 -0.2628 -0.2628 -0.1764 -0.1764 -0.1049 -0.1049 9.2063 9.2063 11.7198 11.7198 12.9811 12.9811 13.6589 13.6589 13.8897 13.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2889-0.2180 ( 10592 PWs) bands (ev): -41.3770 -41.3770 -23.8893 -23.8893 -21.7161 -21.7161 -21.6510 -21.6510 -21.6451 -21.6451 -20.7628 -20.7628 -20.7281 -20.7281 -8.4600 -8.4600 -5.7579 -5.7579 -5.5683 -5.5683 -5.4131 -5.4131 -3.6443 -3.6443 -3.5551 -3.5551 -3.2851 -3.2851 -3.0404 -3.0404 -2.8423 -2.8423 -1.5464 -1.5464 -1.4606 -1.4606 -1.2425 -1.2425 -1.1195 -1.1195 -1.0039 -1.0039 -0.9636 -0.9636 -0.2613 -0.2613 -0.1783 -0.1783 -0.1249 -0.1249 9.1886 9.1886 11.9122 11.9122 12.8416 12.8416 13.4376 13.4376 13.8872 13.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2889-0.0084 ( 10580 PWs) bands (ev): -41.3770 -41.3770 -23.9077 -23.9077 -21.7035 -21.7035 -21.6634 -21.6634 -21.6223 -21.6223 -20.7526 -20.7526 -20.7281 -20.7281 -8.5130 -8.5130 -5.7107 -5.7107 -5.6007 -5.6007 -5.4969 -5.4969 -3.6001 -3.6001 -3.5232 -3.5232 -3.4245 -3.4245 -3.0238 -3.0238 -2.8507 -2.8507 -1.4773 -1.4773 -1.3194 -1.3194 -1.1573 -1.1573 -1.1155 -1.1155 -1.0759 -1.0759 -0.9318 -0.9318 -0.2920 -0.2920 -0.1622 -0.1622 -0.1302 -0.1302 8.9518 8.9518 11.8715 11.8715 12.9070 12.9070 13.3130 13.3130 14.1051 14.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2889 0.2012 ( 10585 PWs) bands (ev): -41.3770 -41.3770 -23.8937 -23.8937 -21.7168 -21.7168 -21.6519 -21.6519 -21.6410 -21.6410 -20.7677 -20.7677 -20.7189 -20.7189 -8.4496 -8.4496 -5.6457 -5.6457 -5.5969 -5.5969 -5.4831 -5.4831 -3.6527 -3.6527 -3.4597 -3.4597 -3.3779 -3.3779 -3.0669 -3.0669 -2.8076 -2.8076 -1.5723 -1.5723 -1.3635 -1.3635 -1.3135 -1.3135 -1.1216 -1.1216 -1.0749 -1.0749 -0.9348 -0.9348 -0.3034 -0.3034 -0.1795 -0.1795 -0.1510 -0.1510 9.1905 9.1905 11.8961 11.8961 12.8149 12.8149 13.5060 13.5060 14.2976 14.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2889-0.8469 ( 10584 PWs) bands (ev): -41.3770 -41.3770 -23.8604 -23.8604 -21.7267 -21.7267 -21.6841 -21.6841 -21.6451 -21.6451 -20.7718 -20.7718 -20.7291 -20.7291 -8.3270 -8.3270 -5.6788 -5.6788 -5.5440 -5.5440 -5.3511 -5.3511 -3.6015 -3.6015 -3.5852 -3.5852 -3.1707 -3.1707 -3.0579 -3.0579 -2.8839 -2.8839 -1.6892 -1.6892 -1.4915 -1.4915 -1.4120 -1.4120 -1.1958 -1.1958 -1.0902 -1.0902 -1.0148 -1.0148 -0.2785 -0.2785 -0.2224 -0.2224 -0.1687 -0.1687 9.7127 9.7127 12.1406 12.1406 12.8816 12.8816 13.1904 13.1904 14.0106 14.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2889-0.6373 ( 10595 PWs) bands (ev): -41.3770 -41.3770 -23.8410 -23.8410 -21.7401 -21.7401 -21.6905 -21.6905 -21.6509 -21.6509 -20.7648 -20.7648 -20.7448 -20.7448 -8.2688 -8.2688 -5.6895 -5.6895 -5.4350 -5.4350 -5.3949 -5.3949 -3.6410 -3.6410 -3.4231 -3.4231 -3.2708 -3.2708 -3.0445 -3.0445 -2.9092 -2.9092 -1.7114 -1.7114 -1.5170 -1.5170 -1.4230 -1.4230 -1.3118 -1.3118 -1.0717 -1.0717 -1.0385 -1.0385 -0.2762 -0.2762 -0.2240 -0.2240 -0.1680 -0.1680 10.0015 10.0015 12.2801 12.2801 12.6989 12.6989 13.2585 13.2585 13.7009 13.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2889-0.4276 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8559 -23.8559 -21.7304 -21.7304 -21.6855 -21.6855 -21.6421 -21.6421 -20.7735 -20.7735 -20.7322 -20.7322 -8.3387 -8.3387 -5.6885 -5.6885 -5.5566 -5.5566 -5.3507 -5.3507 -3.6327 -3.6327 -3.5743 -3.5743 -3.1757 -3.1757 -2.9727 -2.9727 -2.9336 -2.9336 -1.7406 -1.7406 -1.5258 -1.5258 -1.3560 -1.3560 -1.1056 -1.1056 -1.0792 -1.0792 -1.0298 -1.0298 -0.2525 -0.2525 -0.2246 -0.2246 -0.1346 -0.1346 9.7063 9.7063 11.9716 11.9716 12.8663 12.8663 13.2665 13.2665 14.2680 14.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6942 0.1453 ( 10588 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7643 -21.7643 -21.6584 -21.6584 -21.6301 -21.6301 -20.7640 -20.7640 -20.7465 -20.7465 -8.3500 -8.3500 -5.7905 -5.7905 -5.4381 -5.4381 -5.3169 -5.3169 -3.7026 -3.7026 -3.4709 -3.4709 -3.1338 -3.1338 -3.0535 -3.0535 -2.9690 -2.9690 -1.7630 -1.7630 -1.5795 -1.5795 -1.3509 -1.3509 -1.1935 -1.1935 -0.9914 -0.9914 -0.9524 -0.9524 -0.2474 -0.2474 -0.2185 -0.2185 -0.1493 -0.1493 9.6932 9.6932 12.0985 12.0985 12.4200 12.4200 13.6506 13.6506 14.1222 14.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6942 0.3550 ( 10614 PWs) bands (ev): -41.3770 -41.3770 -23.8668 -23.8668 -21.7517 -21.7517 -21.6654 -21.6654 -21.6235 -21.6235 -20.7660 -20.7660 -20.7383 -20.7383 -8.3776 -8.3776 -5.7668 -5.7668 -5.4751 -5.4751 -5.3411 -5.3411 -3.6358 -3.6358 -3.4491 -3.4491 -3.2313 -3.2313 -3.1028 -3.1028 -2.9428 -2.9428 -1.7153 -1.7153 -1.4725 -1.4725 -1.3584 -1.3584 -1.1287 -1.1287 -1.0870 -1.0870 -0.9461 -0.9461 -0.2686 -0.2686 -0.2141 -0.2141 -0.1476 -0.1476 9.5756 9.5756 11.9432 11.9432 12.7270 12.7270 13.5255 13.5255 14.0270 14.0270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6942 0.5646 ( 10584 PWs) bands (ev): -41.3770 -41.3770 -23.8605 -23.8605 -21.7246 -21.7246 -21.6855 -21.6855 -21.6454 -21.6454 -20.7836 -20.7836 -20.7176 -20.7176 -8.3297 -8.3297 -5.6126 -5.6126 -5.5437 -5.5437 -5.4229 -5.4229 -3.6032 -3.6032 -3.4189 -3.4189 -3.3921 -3.3921 -3.0150 -3.0150 -2.8688 -2.8688 -1.7509 -1.7509 -1.4448 -1.4448 -1.3572 -1.3572 -1.1875 -1.1875 -1.0998 -1.0998 -1.0436 -1.0436 -0.2997 -0.2997 -0.2026 -0.2026 -0.1690 -0.1690 9.7358 9.7358 11.9111 11.9111 12.8403 12.8403 13.6051 13.6051 14.2271 14.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6942-0.4835 ( 10580 PWs) bands (ev): -41.3770 -41.3770 -23.8435 -23.8435 -21.7243 -21.7243 -21.6882 -21.6882 -21.6695 -21.6695 -20.7962 -20.7962 -20.7088 -20.7088 -8.2516 -8.2516 -5.5826 -5.5826 -5.5429 -5.5429 -5.4001 -5.4001 -3.7127 -3.7127 -3.5723 -3.5723 -3.1446 -3.1446 -2.9206 -2.9206 -2.7939 -2.7939 -1.8622 -1.8622 -1.6046 -1.6046 -1.4636 -1.4636 -1.2755 -1.2755 -1.0763 -1.0763 -0.9608 -0.9608 -0.3094 -0.3094 -0.2608 -0.2608 -0.1426 -0.1426 10.0511 10.0511 12.1025 12.1025 12.8998 12.8998 13.3262 13.3262 14.0976 14.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6942-0.2739 ( 10594 PWs) bands (ev): -41.3770 -41.3770 -23.8329 -23.8329 -21.7193 -21.7193 -21.6945 -21.6945 -21.6826 -21.6826 -20.7907 -20.7907 -20.7183 -20.7183 -8.2228 -8.2228 -5.5609 -5.5609 -5.5156 -5.5156 -5.4342 -5.4342 -3.6294 -3.6294 -3.5657 -3.5657 -3.2128 -3.2128 -2.9692 -2.9692 -2.7986 -2.7986 -1.8092 -1.8092 -1.6604 -1.6604 -1.4261 -1.4261 -1.2356 -1.2356 -1.0935 -1.0935 -1.0552 -1.0552 -0.3029 -0.3029 -0.2435 -0.2435 -0.1530 -0.1530 10.1898 10.1898 12.2814 12.2814 12.8167 12.8167 13.1395 13.1395 13.8367 13.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6942-0.0643 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8395 -23.8395 -21.7393 -21.7393 -21.6909 -21.6909 -21.6519 -21.6519 -20.7756 -20.7756 -20.7358 -20.7358 -8.2735 -8.2735 -5.6607 -5.6607 -5.4657 -5.4657 -5.3992 -5.3992 -3.5809 -3.5809 -3.4549 -3.4549 -3.3347 -3.3347 -3.0401 -3.0401 -2.8970 -2.8970 -1.7240 -1.7240 -1.5192 -1.5192 -1.3988 -1.3988 -1.2605 -1.2605 -1.1050 -1.1050 -1.0250 -1.0250 -0.2632 -0.2632 -0.2040 -0.2040 -0.1779 -0.1779 9.9886 9.9886 12.1572 12.1572 12.5467 12.5467 13.4218 13.4218 14.0977 14.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4976 0.0727 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8638 -23.8638 -21.7522 -21.7522 -21.6717 -21.6717 -21.6179 -21.6179 -20.7676 -20.7676 -20.7403 -20.7403 -8.3848 -8.3848 -5.7602 -5.7602 -5.4701 -5.4701 -5.3736 -5.3736 -3.6420 -3.6420 -3.4059 -3.4059 -3.3039 -3.3039 -3.0651 -3.0651 -2.9355 -2.9355 -1.7709 -1.7709 -1.3765 -1.3765 -1.3361 -1.3361 -1.2062 -1.2062 -1.0375 -1.0375 -0.9486 -0.9486 -0.2477 -0.2477 -0.1923 -0.1923 -0.1413 -0.1413 9.5740 9.5740 11.7424 11.7424 12.9632 12.9632 13.3152 13.3152 14.2868 14.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4976 0.2823 ( 10582 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7653 -21.7653 -21.6547 -21.6547 -21.6326 -21.6326 -20.7743 -20.7743 -20.7363 -20.7363 -8.3523 -8.3523 -5.7742 -5.7742 -5.4148 -5.4148 -5.3614 -5.3614 -3.6985 -3.6985 -3.4073 -3.4073 -3.2311 -3.2311 -3.0713 -3.0713 -2.8911 -2.8911 -1.8669 -1.8669 -1.4892 -1.4892 -1.3568 -1.3568 -1.1404 -1.1404 -1.0660 -1.0660 -0.9308 -0.9308 -0.2681 -0.2681 -0.2251 -0.2251 -0.1282 -0.1282 9.7207 9.7207 11.9573 11.9573 12.4784 12.4784 13.7937 13.7937 14.1316 14.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4976 0.4919 ( 10595 PWs) bands (ev): -41.3770 -41.3770 -23.8410 -23.8410 -21.7406 -21.7406 -21.6780 -21.6780 -21.6628 -21.6628 -20.7811 -20.7811 -20.7286 -20.7286 -8.2719 -8.2719 -5.6352 -5.6352 -5.4736 -5.4736 -5.4094 -5.4094 -3.5752 -3.5752 -3.4078 -3.4078 -3.3480 -3.3480 -3.0974 -3.0974 -2.8628 -2.8628 -1.7786 -1.7786 -1.5420 -1.5420 -1.3122 -1.3122 -1.2459 -1.2459 -1.1382 -1.1382 -1.0488 -1.0488 -0.2899 -0.2899 -0.2125 -0.2125 -0.1676 -0.1676 10.0219 10.0219 12.2529 12.2529 12.3572 12.3572 13.4990 13.4990 14.4074 14.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4976-0.5562 ( 10594 PWs) bands (ev): -41.3770 -41.3770 -23.8329 -23.8329 -21.7191 -21.7191 -21.6955 -21.6955 -21.6818 -21.6818 -20.7905 -20.7905 -20.7185 -20.7185 -8.2228 -8.2228 -5.5616 -5.5616 -5.5141 -5.5141 -5.4347 -5.4347 -3.6264 -3.6264 -3.5654 -3.5654 -3.2369 -3.2369 -2.9414 -2.9414 -2.8009 -2.8009 -1.8167 -1.8167 -1.6705 -1.6705 -1.4103 -1.4103 -1.2396 -1.2396 -1.0873 -1.0873 -1.0602 -1.0602 -0.2989 -0.2989 -0.2523 -0.2523 -0.1484 -0.1484 10.1912 10.1912 12.2987 12.2987 12.7386 12.7386 13.1570 13.1570 13.8744 13.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4976-0.3466 ( 10586 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7317 -21.7317 -21.6825 -21.6825 -21.6693 -21.6693 -20.7979 -20.7979 -20.7104 -20.7104 -8.2601 -8.2601 -5.6246 -5.6246 -5.5094 -5.5094 -5.4052 -5.4052 -3.7249 -3.7249 -3.5776 -3.5776 -3.1090 -3.1090 -2.8968 -2.8968 -2.8239 -2.8239 -1.9159 -1.9159 -1.5965 -1.5965 -1.4371 -1.4371 -1.2327 -1.2327 -1.0723 -1.0723 -0.9508 -0.9508 -0.2980 -0.2980 -0.2662 -0.2662 -0.1168 -0.1168 10.0444 10.0444 12.0545 12.0545 12.9099 12.9099 13.3880 13.3880 13.9199 13.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4976-0.1370 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8559 -23.8559 -21.7296 -21.7296 -21.6841 -21.6841 -21.6439 -21.6439 -20.7860 -20.7860 -20.7201 -20.7201 -8.3414 -8.3414 -5.6233 -5.6233 -5.5708 -5.5708 -5.4059 -5.4059 -3.6316 -3.6316 -3.4453 -3.4453 -3.3355 -3.3355 -3.0013 -3.0013 -2.8817 -2.8817 -1.7837 -1.7837 -1.4523 -1.4523 -1.2967 -1.2967 -1.1729 -1.1729 -1.0975 -1.0975 -1.0227 -1.0227 -0.2688 -0.2688 -0.2090 -0.2090 -0.1311 -0.1311 9.7272 9.7272 11.7842 11.7842 12.9490 12.9490 13.5379 13.5379 14.2271 14.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3010-0.0000 ( 10585 PWs) bands (ev): -41.3770 -41.3770 -23.9034 -23.9034 -21.7032 -21.7032 -21.6633 -21.6633 -21.6249 -21.6249 -20.7540 -20.7540 -20.7312 -20.7312 -8.5245 -8.5245 -5.7306 -5.7306 -5.6372 -5.6372 -5.4610 -5.4610 -3.6080 -3.6080 -3.5259 -3.5259 -3.4137 -3.4137 -2.9922 -2.9922 -2.8736 -2.8736 -1.5155 -1.5155 -1.2865 -1.2865 -1.1398 -1.1398 -1.0973 -1.0973 -1.0516 -1.0516 -0.9517 -0.9517 -0.2568 -0.2568 -0.1448 -0.1448 -0.1065 -0.1065 8.9653 8.9653 11.6892 11.6892 13.0566 13.0566 13.5365 13.5365 13.7277 13.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3010 0.2096 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8879 -23.8879 -21.7172 -21.7172 -21.6557 -21.6557 -21.6397 -21.6397 -20.7711 -20.7711 -20.7217 -20.7217 -8.4653 -8.4653 -5.7273 -5.7273 -5.5736 -5.5736 -5.4510 -5.4510 -3.6817 -3.6817 -3.4384 -3.4384 -3.3617 -3.3617 -3.0316 -3.0316 -2.8394 -2.8394 -1.6251 -1.6251 -1.3991 -1.3991 -1.1928 -1.1928 -1.1003 -1.1003 -1.0497 -1.0497 -0.9575 -0.9575 -0.2628 -0.2628 -0.1764 -0.1764 -0.1049 -0.1049 9.2063 9.2063 11.7198 11.7198 12.9811 12.9811 13.6589 13.6589 13.8897 13.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3010 0.4193 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8559 -23.8559 -21.7295 -21.7295 -21.6843 -21.6843 -21.6439 -21.6439 -20.7860 -20.7860 -20.7201 -20.7201 -8.3414 -8.3414 -5.6232 -5.6232 -5.5709 -5.5709 -5.4059 -5.4059 -3.6315 -3.6315 -3.4453 -3.4453 -3.3354 -3.3354 -3.0013 -3.0013 -2.8816 -2.8816 -1.7837 -1.7837 -1.4524 -1.4524 -1.2968 -1.2968 -1.1728 -1.1728 -1.0976 -1.0976 -1.0226 -1.0226 -0.2689 -0.2689 -0.2090 -0.2090 -0.1311 -0.1311 9.7272 9.7272 11.7842 11.7842 12.9490 12.9490 13.5379 13.5379 14.2271 14.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3010-0.6289 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8395 -23.8395 -21.7393 -21.7393 -21.6909 -21.6909 -21.6518 -21.6518 -20.7756 -20.7756 -20.7357 -20.7357 -8.2735 -8.2735 -5.6607 -5.6607 -5.4657 -5.4657 -5.3992 -5.3992 -3.5809 -3.5809 -3.4548 -3.4548 -3.3348 -3.3348 -3.0401 -3.0401 -2.8970 -2.8970 -1.7240 -1.7240 -1.5192 -1.5192 -1.3988 -1.3988 -1.2605 -1.2605 -1.1050 -1.1050 -1.0249 -1.0249 -0.2632 -0.2632 -0.2040 -0.2040 -0.1779 -0.1779 9.9886 9.9886 12.1572 12.1572 12.5467 12.5467 13.4218 13.4218 14.0977 14.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3010-0.4193 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8559 -23.8559 -21.7305 -21.7305 -21.6855 -21.6855 -21.6421 -21.6421 -20.7736 -20.7736 -20.7321 -20.7321 -8.3387 -8.3387 -5.6885 -5.6885 -5.5566 -5.5566 -5.3507 -5.3507 -3.6327 -3.6327 -3.5743 -3.5743 -3.1758 -3.1758 -2.9727 -2.9727 -2.9336 -2.9336 -1.7406 -1.7406 -1.5258 -1.5258 -1.3561 -1.3561 -1.1055 -1.1055 -1.0792 -1.0792 -1.0297 -1.0297 -0.2525 -0.2525 -0.2247 -0.2247 -0.1345 -0.1345 9.7063 9.7063 11.9716 11.9716 12.8663 12.8663 13.2665 13.2665 14.2680 14.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3010-0.2096 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8879 -23.8879 -21.7172 -21.7172 -21.6557 -21.6557 -21.6396 -21.6396 -20.7710 -20.7710 -20.7218 -20.7218 -8.4653 -8.4653 -5.7272 -5.7272 -5.5737 -5.5737 -5.4510 -5.4510 -3.6817 -3.6817 -3.4383 -3.4383 -3.3618 -3.3618 -3.0316 -3.0316 -2.8394 -2.8394 -1.6251 -1.6251 -1.3991 -1.3991 -1.1928 -1.1928 -1.1003 -1.1003 -1.0497 -1.0497 -0.9574 -0.9574 -0.2628 -0.2628 -0.1764 -0.1764 -0.1049 -0.1049 9.2063 9.2063 11.7198 11.7198 12.9811 12.9811 13.6589 13.6589 13.8897 13.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2087-0.1453 ( 10591 PWs) bands (ev): -41.3770 -41.3770 -23.8883 -23.8883 -21.7473 -21.7473 -21.6411 -21.6411 -21.6190 -21.6190 -20.7617 -20.7617 -20.7357 -20.7357 -8.4758 -8.4758 -5.8155 -5.8155 -5.4850 -5.4850 -5.4100 -5.4100 -3.6457 -3.6457 -3.4957 -3.4957 -3.2991 -3.2991 -3.0279 -3.0279 -2.9165 -2.9165 -1.6547 -1.6547 -1.3993 -1.3993 -1.3443 -1.3443 -1.0586 -1.0586 -0.9437 -0.9437 -0.9174 -0.9174 -0.2560 -0.2560 -0.1763 -0.1763 -0.1158 -0.1158 9.1949 9.1949 11.7339 11.7339 12.7653 12.7653 13.7403 13.7403 14.0117 14.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2087 0.0643 ( 10592 PWs) bands (ev): -41.3770 -41.3770 -23.8893 -23.8893 -21.7161 -21.7161 -21.6510 -21.6510 -21.6451 -21.6451 -20.7629 -20.7629 -20.7281 -20.7281 -8.4600 -8.4600 -5.7579 -5.7579 -5.5683 -5.5683 -5.4132 -5.4132 -3.6443 -3.6443 -3.5552 -3.5552 -3.2851 -3.2851 -3.0404 -3.0404 -2.8422 -2.8422 -1.5464 -1.5464 -1.4606 -1.4606 -1.2426 -1.2426 -1.1195 -1.1195 -1.0039 -1.0039 -0.9635 -0.9635 -0.2613 -0.2613 -0.1784 -0.1784 -0.1248 -0.1248 9.1886 9.1886 11.9122 11.9122 12.8416 12.8416 13.4376 13.4376 13.8872 13.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2087 0.2739 ( 10577 PWs) bands (ev): -41.3770 -41.3770 -23.8657 -23.8657 -21.7019 -21.7019 -21.6748 -21.6748 -21.6712 -21.6712 -20.7954 -20.7954 -20.7029 -20.7029 -8.3559 -8.3559 -5.6301 -5.6301 -5.5691 -5.5691 -5.4503 -5.4503 -3.7501 -3.7501 -3.5385 -3.5385 -3.1875 -3.1875 -2.9814 -2.9814 -2.7514 -2.7514 -1.7500 -1.7500 -1.5016 -1.5016 -1.4057 -1.4057 -1.2322 -1.2322 -0.9784 -0.9784 -0.9457 -0.9457 -0.2955 -0.2955 -0.2192 -0.2192 -0.1165 -0.1165 9.5977 9.5977 11.8845 11.8845 13.2720 13.2720 13.3319 13.3319 13.9206 13.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2087-0.7742 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7279 -21.7279 -21.6851 -21.6851 -21.6701 -21.6701 -20.8019 -20.8019 -20.7066 -20.7066 -8.2605 -8.2605 -5.5914 -5.5914 -5.4868 -5.4868 -5.4621 -5.4621 -3.6896 -3.6896 -3.5540 -3.5540 -3.2122 -3.2122 -2.9591 -2.9591 -2.7429 -2.7429 -1.9065 -1.9065 -1.5003 -1.5003 -1.4451 -1.4451 -1.3159 -1.3159 -1.0766 -1.0766 -0.9392 -0.9392 -0.3023 -0.3023 -0.2404 -0.2404 -0.1300 -0.1300 10.0420 10.0420 11.9279 11.9279 12.9819 12.9819 13.5647 13.5647 13.9439 13.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2087-0.5646 ( 10597 PWs) bands (ev): -41.3770 -41.3770 -23.8395 -23.8395 -21.7304 -21.7304 -21.7073 -21.7073 -21.6442 -21.6442 -20.7765 -20.7765 -20.7349 -20.7349 -8.2735 -8.2735 -5.6514 -5.6514 -5.4915 -5.4915 -5.3836 -5.3836 -3.6046 -3.6046 -3.4183 -3.4183 -3.2873 -3.2873 -3.1128 -3.1128 -2.9020 -2.9020 -1.6131 -1.6131 -1.5515 -1.5515 -1.4100 -1.4100 -1.3028 -1.3028 -1.1946 -1.1946 -0.9420 -0.9420 -0.2560 -0.2560 -0.2183 -0.2183 -0.1713 -0.1713 9.9881 9.9881 12.2133 12.2133 12.4687 12.4687 13.4132 13.4132 14.2179 14.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2087-0.3550 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8638 -23.8638 -21.7522 -21.7522 -21.6717 -21.6717 -21.6178 -21.6178 -20.7675 -20.7675 -20.7403 -20.7403 -8.3848 -8.3848 -5.7602 -5.7602 -5.4702 -5.4702 -5.3736 -5.3736 -3.6420 -3.6420 -3.4059 -3.4059 -3.3039 -3.3039 -3.0650 -3.0650 -2.9355 -2.9355 -1.7709 -1.7709 -1.3765 -1.3765 -1.3362 -1.3362 -1.2062 -1.2062 -1.0375 -1.0375 -0.9485 -0.9485 -0.2477 -0.2477 -0.1923 -0.1923 -0.1413 -0.1413 9.5740 9.5740 11.7424 11.7424 12.9632 12.9632 13.3152 13.3152 14.2868 14.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0120-0.2180 ( 10592 PWs) bands (ev): -41.3770 -41.3770 -23.8893 -23.8893 -21.7146 -21.7146 -21.6612 -21.6612 -21.6357 -21.6357 -20.7775 -20.7775 -20.7141 -20.7141 -8.4622 -8.4622 -5.7028 -5.7028 -5.5377 -5.5377 -5.5056 -5.5056 -3.6512 -3.6512 -3.4622 -3.4622 -3.3403 -3.3403 -3.0991 -3.0991 -2.8113 -2.8113 -1.6257 -1.6257 -1.3273 -1.3273 -1.1980 -1.1980 -1.1708 -1.1708 -1.0527 -1.0527 -0.9574 -0.9574 -0.2764 -0.2764 -0.1604 -0.1604 -0.1263 -0.1263 9.2064 9.2064 11.6907 11.6907 13.2573 13.2573 13.5660 13.5660 13.7543 13.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0120-0.0084 ( 10580 PWs) bands (ev): -41.3770 -41.3770 -23.9077 -23.9077 -21.7036 -21.7036 -21.6634 -21.6634 -21.6222 -21.6222 -20.7525 -20.7525 -20.7282 -20.7282 -8.5130 -8.5130 -5.7106 -5.7106 -5.6007 -5.6007 -5.4969 -5.4969 -3.6001 -3.6001 -3.5232 -3.5232 -3.4245 -3.4245 -3.0238 -3.0238 -2.8508 -2.8508 -1.4773 -1.4773 -1.3195 -1.3195 -1.1573 -1.1573 -1.1155 -1.1155 -1.0760 -1.0760 -0.9317 -0.9317 -0.2920 -0.2920 -0.1622 -0.1622 -0.1302 -0.1302 8.9518 8.9518 11.8715 11.8715 12.9070 12.9070 13.3130 13.3130 14.1051 14.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0120 0.2012 ( 10585 PWs) bands (ev): -41.3770 -41.3770 -23.8937 -23.8937 -21.7168 -21.7168 -21.6519 -21.6519 -21.6410 -21.6410 -20.7677 -20.7677 -20.7190 -20.7190 -8.4496 -8.4496 -5.6456 -5.6456 -5.5970 -5.5970 -5.4831 -5.4831 -3.6527 -3.6527 -3.4596 -3.4596 -3.3780 -3.3780 -3.0669 -3.0669 -2.8076 -2.8076 -1.5723 -1.5723 -1.3635 -1.3635 -1.3136 -1.3136 -1.1216 -1.1216 -1.0749 -1.0749 -0.9348 -0.9348 -0.3034 -0.3034 -0.1794 -0.1794 -0.1510 -0.1510 9.1905 9.1905 11.8961 11.8961 12.8149 12.8149 13.5060 13.5060 14.2977 14.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0120-0.8469 ( 10584 PWs) bands (ev): -41.3770 -41.3770 -23.8605 -23.8605 -21.7246 -21.7246 -21.6854 -21.6854 -21.6455 -21.6455 -20.7836 -20.7836 -20.7176 -20.7176 -8.3297 -8.3297 -5.6127 -5.6127 -5.5436 -5.5436 -5.4230 -5.4230 -3.6032 -3.6032 -3.4189 -3.4189 -3.3921 -3.3921 -3.0150 -3.0150 -2.8688 -2.8688 -1.7510 -1.7510 -1.4448 -1.4448 -1.3572 -1.3572 -1.1876 -1.1876 -1.0998 -1.0998 -1.0437 -1.0437 -0.2997 -0.2997 -0.2026 -0.2026 -0.1690 -0.1690 9.7358 9.7358 11.9111 11.9111 12.8403 12.8403 13.6051 13.6051 14.2271 14.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0120-0.6373 ( 10595 PWs) bands (ev): -41.3770 -41.3770 -23.8410 -23.8410 -21.7406 -21.7406 -21.6779 -21.6779 -21.6628 -21.6628 -20.7810 -20.7810 -20.7286 -20.7286 -8.2719 -8.2719 -5.6353 -5.6353 -5.4736 -5.4736 -5.4095 -5.4095 -3.5752 -3.5752 -3.4078 -3.4078 -3.3480 -3.3480 -3.0975 -3.0975 -2.8628 -2.8628 -1.7786 -1.7786 -1.5420 -1.5420 -1.3122 -1.3122 -1.2459 -1.2459 -1.1382 -1.1382 -1.0488 -1.0488 -0.2899 -0.2899 -0.2126 -0.2126 -0.1676 -0.1676 10.0219 10.0219 12.2529 12.2529 12.3572 12.3572 13.4990 13.4990 14.4074 14.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0120-0.4276 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8559 -23.8559 -21.7295 -21.7295 -21.6843 -21.6843 -21.6439 -21.6439 -20.7859 -20.7859 -20.7201 -20.7201 -8.3414 -8.3414 -5.6232 -5.6232 -5.5709 -5.5709 -5.4059 -5.4059 -3.6316 -3.6316 -3.4453 -3.4453 -3.3354 -3.3354 -3.0013 -3.0013 -2.8817 -2.8817 -1.7837 -1.7837 -1.4523 -1.4523 -1.2967 -1.2967 -1.1728 -1.1728 -1.0976 -1.0976 -1.0226 -1.0226 -0.2688 -0.2688 -0.2090 -0.2090 -0.1311 -0.1311 9.7272 9.7272 11.7842 11.7842 12.9490 12.9490 13.5379 13.5379 14.2271 14.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1846-0.2907 ( 10577 PWs) bands (ev): -41.3770 -41.3770 -23.8657 -23.8657 -21.7018 -21.7018 -21.6748 -21.6748 -21.6713 -21.6713 -20.7954 -20.7954 -20.7030 -20.7030 -8.3559 -8.3559 -5.6301 -5.6301 -5.5691 -5.5691 -5.4503 -5.4503 -3.7502 -3.7502 -3.5385 -3.5385 -3.1874 -3.1874 -2.9813 -2.9813 -2.7515 -2.7515 -1.7500 -1.7500 -1.5016 -1.5016 -1.4056 -1.4056 -1.2322 -1.2322 -0.9785 -0.9785 -0.9458 -0.9458 -0.2954 -0.2954 -0.2192 -0.2192 -0.1166 -0.1166 9.5977 9.5977 11.8845 11.8845 13.2720 13.2720 13.3319 13.3319 13.9206 13.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1846-0.0811 ( 10585 PWs) bands (ev): -41.3770 -41.3770 -23.8937 -23.8937 -21.7167 -21.7167 -21.6520 -21.6520 -21.6409 -21.6409 -20.7677 -20.7677 -20.7190 -20.7190 -8.4496 -8.4496 -5.6456 -5.6456 -5.5970 -5.5970 -5.4830 -5.4830 -3.6528 -3.6528 -3.4596 -3.4596 -3.3779 -3.3779 -3.0669 -3.0669 -2.8077 -2.8077 -1.5723 -1.5723 -1.3635 -1.3635 -1.3135 -1.3135 -1.1216 -1.1216 -1.0749 -1.0749 -0.9349 -0.9349 -0.3034 -0.3034 -0.1795 -0.1795 -0.1511 -0.1511 9.1905 9.1905 11.8961 11.8961 12.8149 12.8149 13.5060 13.5060 14.2977 14.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1846 0.1286 ( 10559 PWs) bands (ev): -41.3770 -41.3770 -23.8970 -23.8970 -21.7485 -21.7485 -21.6290 -21.6290 -21.6255 -21.6255 -20.7442 -20.7442 -20.7441 -20.7441 -8.4528 -8.4528 -5.6939 -5.6939 -5.4919 -5.4919 -5.4917 -5.4917 -3.5318 -3.5318 -3.5100 -3.5100 -3.4794 -3.4794 -2.9385 -2.9385 -2.9263 -2.9263 -1.6179 -1.6179 -1.3444 -1.3444 -1.3436 -1.3436 -1.3030 -1.3030 -0.9083 -0.9083 -0.8827 -0.8827 -0.3313 -0.3313 -0.1925 -0.1925 -0.1689 -0.1689 9.1803 9.1803 11.7729 11.7729 12.6658 12.6658 14.1466 14.1466 14.1732 14.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1846-0.9196 ( 10547 PWs) bands (ev): -41.3770 -41.3770 -23.8727 -23.8727 -21.7509 -21.7509 -21.6621 -21.6621 -21.6246 -21.6246 -20.7546 -20.7546 -20.7435 -20.7435 -8.3619 -8.3619 -5.6729 -5.6729 -5.5135 -5.5135 -5.3782 -5.3782 -3.5302 -3.5302 -3.4555 -3.4555 -3.4266 -3.4266 -3.0066 -3.0066 -2.9387 -2.9387 -1.7072 -1.7072 -1.4081 -1.4081 -1.3470 -1.3470 -1.2907 -1.2907 -1.0933 -1.0933 -0.9337 -0.9337 -0.3032 -0.3032 -0.2211 -0.2211 -0.1870 -0.1870 9.5834 9.5834 11.8530 11.8530 12.6791 12.6791 13.8671 13.8671 14.4344 14.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1846-0.7099 ( 10591 PWs) bands (ev): -41.3770 -41.3770 -23.8441 -23.8441 -21.7266 -21.7266 -21.7066 -21.7066 -21.6468 -21.6468 -20.7727 -20.7727 -20.7336 -20.7336 -8.2629 -8.2629 -5.6373 -5.6373 -5.4813 -5.4813 -5.3881 -5.3881 -3.6354 -3.6354 -3.3570 -3.3570 -3.2779 -3.2779 -3.0821 -3.0821 -2.9507 -2.9507 -1.6131 -1.6131 -1.5710 -1.5710 -1.3896 -1.3896 -1.3201 -1.3201 -1.2442 -1.2442 -0.9581 -0.9581 -0.2873 -0.2873 -0.2576 -0.2576 -0.1658 -0.1658 10.0369 10.0369 12.2668 12.2668 12.5306 12.5306 13.4689 13.4689 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1846-0.5003 ( 10586 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7316 -21.7316 -21.6824 -21.6824 -21.6694 -21.6694 -20.7978 -20.7978 -20.7104 -20.7104 -8.2601 -8.2601 -5.6247 -5.6247 -5.5094 -5.5094 -5.4051 -5.4051 -3.7249 -3.7249 -3.5776 -3.5776 -3.1090 -3.1090 -2.8969 -2.8969 -2.8239 -2.8239 -1.9159 -1.9159 -1.5965 -1.5965 -1.4370 -1.4370 -1.2328 -1.2328 -1.0723 -1.0723 -0.9509 -0.9509 -0.2980 -0.2980 -0.2662 -0.2662 -0.1168 -0.1168 10.0444 10.0444 12.0544 12.0544 12.9099 12.9099 13.3880 13.3880 13.9198 13.9198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7986 0.0727 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7289 -21.7289 -21.6890 -21.6890 -21.6657 -21.6657 -20.7946 -20.7946 -20.7136 -20.7136 -8.2577 -8.2577 -5.6607 -5.6607 -5.5084 -5.5084 -5.3663 -5.3663 -3.6959 -3.6959 -3.6420 -3.6420 -3.0413 -3.0413 -2.9403 -2.9403 -2.8388 -2.8388 -1.8160 -1.8160 -1.6654 -1.6654 -1.4898 -1.4898 -1.1750 -1.1750 -1.0963 -1.0963 -0.9468 -0.9468 -0.2880 -0.2880 -0.2524 -0.2524 -0.1347 -0.1347 10.0092 10.0092 12.2600 12.2600 12.7300 12.7300 13.4347 13.4347 13.7768 13.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7986 0.2823 ( 10584 PWs) bands (ev): -41.3770 -41.3770 -23.8604 -23.8604 -21.7266 -21.7266 -21.6842 -21.6842 -21.6451 -21.6451 -20.7717 -20.7717 -20.7292 -20.7292 -8.3270 -8.3270 -5.6788 -5.6788 -5.5440 -5.5440 -5.3511 -5.3511 -3.6015 -3.6015 -3.5852 -3.5852 -3.1707 -3.1707 -3.0578 -3.0578 -2.8839 -2.8839 -1.6892 -1.6892 -1.4915 -1.4915 -1.4119 -1.4119 -1.1958 -1.1958 -1.0902 -1.0902 -1.0148 -1.0148 -0.2785 -0.2785 -0.2223 -0.2223 -0.1688 -0.1688 9.7127 9.7127 12.1406 12.1406 12.8816 12.8816 13.1904 13.1904 14.0106 14.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7986 0.4919 ( 10547 PWs) bands (ev): -41.3770 -41.3770 -23.8727 -23.8727 -21.7509 -21.7509 -21.6622 -21.6622 -21.6246 -21.6246 -20.7546 -20.7546 -20.7435 -20.7435 -8.3619 -8.3619 -5.6729 -5.6729 -5.5136 -5.5136 -5.3781 -5.3781 -3.5302 -3.5302 -3.4555 -3.4555 -3.4266 -3.4266 -3.0066 -3.0066 -2.9387 -2.9387 -1.7072 -1.7072 -1.4081 -1.4081 -1.3470 -1.3470 -1.2907 -1.2907 -1.0933 -1.0933 -0.9336 -0.9336 -0.3032 -0.3032 -0.2211 -0.2211 -0.1870 -0.1870 9.5834 9.5834 11.8530 11.8530 12.6791 12.6791 13.8671 13.8671 14.4344 14.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7986-0.5562 ( 10562 PWs) bands (ev): -41.3770 -41.3770 -23.8654 -23.8654 -21.7616 -21.7616 -21.6477 -21.6477 -21.6389 -21.6389 -20.7649 -20.7649 -20.7362 -20.7362 -8.3284 -8.3284 -5.6778 -5.6778 -5.4438 -5.4438 -5.3950 -5.3950 -3.5933 -3.5933 -3.4397 -3.4397 -3.3934 -3.3934 -3.0190 -3.0190 -2.8652 -2.8652 -1.8014 -1.8014 -1.4784 -1.4784 -1.3587 -1.3587 -1.2886 -1.2886 -1.0947 -1.0947 -0.9330 -0.9330 -0.3106 -0.3106 -0.2287 -0.2287 -0.1975 -0.1975 9.7374 9.7374 11.7974 11.7974 12.6806 12.6806 14.0011 14.0011 14.5908 14.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7986-0.3466 ( 10574 PWs) bands (ev): -41.3770 -41.3770 -23.8456 -23.8456 -21.7347 -21.7347 -21.6880 -21.6880 -21.6565 -21.6565 -20.7704 -20.7704 -20.7343 -20.7343 -8.2586 -8.2586 -5.6115 -5.6115 -5.4757 -5.4757 -5.4146 -5.4146 -3.5758 -3.5758 -3.4381 -3.4381 -3.3130 -3.3130 -3.0799 -3.0799 -2.8790 -2.8790 -1.7175 -1.7175 -1.5247 -1.5247 -1.3821 -1.3821 -1.2974 -1.2974 -1.1800 -1.1800 -1.0366 -1.0366 -0.2977 -0.2977 -0.2244 -0.2244 -0.2011 -0.2011 10.0426 10.0426 12.1227 12.1227 12.6506 12.6506 13.5615 13.5615 13.9661 13.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7986-0.1370 ( 10594 PWs) bands (ev): -41.3770 -41.3770 -23.8329 -23.8329 -21.7190 -21.7190 -21.6955 -21.6955 -21.6820 -21.6820 -20.7904 -20.7904 -20.7185 -20.7185 -8.2229 -8.2229 -5.5617 -5.5617 -5.5141 -5.5141 -5.4346 -5.4346 -3.6264 -3.6264 -3.5653 -3.5653 -3.2369 -3.2369 -2.9415 -2.9415 -2.8008 -2.8008 -1.8167 -1.8167 -1.6704 -1.6704 -1.4103 -1.4103 -1.2397 -1.2397 -1.0873 -1.0873 -1.0603 -1.0603 -0.2989 -0.2989 -0.2523 -0.2523 -0.1484 -0.1484 10.1912 10.1912 12.2987 12.2987 12.7386 12.7386 13.1570 13.1570 13.8744 13.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6019-0.0000 ( 10597 PWs) bands (ev): -41.3770 -41.3770 -23.8395 -23.8395 -21.7304 -21.7304 -21.7072 -21.7072 -21.6443 -21.6443 -20.7765 -20.7765 -20.7350 -20.7350 -8.2735 -8.2735 -5.6514 -5.6514 -5.4914 -5.4914 -5.3836 -5.3836 -3.6047 -3.6047 -3.4182 -3.4182 -3.2873 -3.2873 -3.1127 -3.1127 -2.9020 -2.9020 -1.6131 -1.6131 -1.5515 -1.5515 -1.4099 -1.4099 -1.3028 -1.3028 -1.1946 -1.1946 -0.9421 -0.9421 -0.2559 -0.2559 -0.2182 -0.2182 -0.1714 -0.1714 9.9881 9.9881 12.2133 12.2133 12.4687 12.4687 13.4132 13.4132 14.2179 14.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6019 0.2096 ( 10595 PWs) bands (ev): -41.3770 -41.3770 -23.8410 -23.8410 -21.7401 -21.7401 -21.6905 -21.6905 -21.6509 -21.6509 -20.7648 -20.7648 -20.7447 -20.7447 -8.2688 -8.2688 -5.6895 -5.6895 -5.4350 -5.4350 -5.3949 -5.3949 -3.6410 -3.6410 -3.4231 -3.4231 -3.2708 -3.2708 -3.0444 -3.0444 -2.9092 -2.9092 -1.7114 -1.7114 -1.5170 -1.5170 -1.4230 -1.4230 -1.3119 -1.3119 -1.0718 -1.0718 -1.0385 -1.0385 -0.2762 -0.2762 -0.2241 -0.2241 -0.1680 -0.1680 10.0015 10.0015 12.2801 12.2801 12.6989 12.6989 13.2585 13.2585 13.7009 13.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6019 0.4193 ( 10591 PWs) bands (ev): -41.3770 -41.3770 -23.8441 -23.8441 -21.7265 -21.7265 -21.7067 -21.7067 -21.6467 -21.6467 -20.7728 -20.7728 -20.7336 -20.7336 -8.2629 -8.2629 -5.6373 -5.6373 -5.4814 -5.4814 -5.3880 -5.3880 -3.6354 -3.6354 -3.3570 -3.3570 -3.2779 -3.2779 -3.0820 -3.0820 -2.9508 -2.9508 -1.6131 -1.6131 -1.5711 -1.5711 -1.3896 -1.3896 -1.3201 -1.3201 -1.2442 -1.2442 -0.9581 -0.9581 -0.2874 -0.2874 -0.2576 -0.2576 -0.1657 -0.1657 10.0369 10.0369 12.2668 12.2668 12.5306 12.5306 13.4689 13.4689 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6019-0.6289 ( 10574 PWs) bands (ev): -41.3770 -41.3770 -23.8456 -23.8456 -21.7347 -21.7347 -21.6881 -21.6881 -21.6565 -21.6565 -20.7705 -20.7705 -20.7343 -20.7343 -8.2586 -8.2586 -5.6115 -5.6115 -5.4757 -5.4757 -5.4146 -5.4146 -3.5758 -3.5758 -3.4381 -3.4381 -3.3130 -3.3130 -3.0799 -3.0799 -2.8790 -2.8790 -1.7175 -1.7175 -1.5248 -1.5248 -1.3821 -1.3821 -1.2974 -1.2974 -1.1800 -1.1800 -1.0366 -1.0366 -0.2977 -0.2977 -0.2244 -0.2244 -0.2011 -0.2011 10.0426 10.0426 12.1227 12.1227 12.6506 12.6506 13.5615 13.5615 13.9662 13.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6019-0.4193 ( 10591 PWs) bands (ev): -41.3770 -41.3770 -23.8441 -23.8441 -21.7266 -21.7266 -21.7067 -21.7067 -21.6467 -21.6467 -20.7728 -20.7728 -20.7336 -20.7336 -8.2629 -8.2629 -5.6373 -5.6373 -5.4814 -5.4814 -5.3881 -5.3881 -3.6354 -3.6354 -3.3570 -3.3570 -3.2779 -3.2779 -3.0821 -3.0821 -2.9507 -2.9507 -1.6131 -1.6131 -1.5711 -1.5711 -1.3896 -1.3896 -1.3201 -1.3201 -1.2442 -1.2442 -0.9580 -0.9580 -0.2873 -0.2873 -0.2576 -0.2576 -0.1657 -0.1657 10.0369 10.0369 12.2668 12.2668 12.5306 12.5306 13.4689 13.4689 13.9200 13.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6019-0.2096 ( 10595 PWs) bands (ev): -41.3770 -41.3770 -23.8410 -23.8410 -21.7406 -21.7406 -21.6779 -21.6779 -21.6628 -21.6628 -20.7810 -20.7810 -20.7286 -20.7286 -8.2719 -8.2719 -5.6352 -5.6352 -5.4736 -5.4736 -5.4095 -5.4095 -3.5753 -3.5753 -3.4078 -3.4078 -3.3480 -3.3480 -3.0975 -3.0975 -2.8628 -2.8628 -1.7786 -1.7786 -1.5420 -1.5420 -1.3122 -1.3122 -1.2459 -1.2459 -1.1382 -1.1382 -1.0488 -1.0488 -0.2899 -0.2899 -0.2126 -0.2126 -0.1676 -0.1676 10.0219 10.0219 12.2529 12.2529 12.3572 12.3572 13.4990 13.4990 14.4074 14.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4053-0.0727 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8638 -23.8638 -21.7547 -21.7547 -21.6582 -21.6582 -21.6292 -21.6292 -20.7636 -20.7636 -20.7439 -20.7439 -8.3850 -8.3850 -5.7599 -5.7599 -5.5113 -5.5113 -5.3255 -5.3255 -3.6353 -3.6353 -3.4669 -3.4669 -3.2624 -3.2624 -3.0514 -3.0514 -2.9433 -2.9433 -1.7220 -1.7220 -1.5148 -1.5148 -1.3099 -1.3099 -1.1371 -1.1371 -1.0549 -1.0549 -0.9347 -0.9347 -0.2416 -0.2416 -0.2035 -0.2035 -0.1380 -0.1380 9.5651 9.5651 11.9267 11.9267 12.4280 12.4280 13.8278 13.8278 14.3602 14.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4053 0.1370 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8559 -23.8559 -21.7305 -21.7305 -21.6854 -21.6854 -21.6422 -21.6422 -20.7736 -20.7736 -20.7321 -20.7321 -8.3387 -8.3387 -5.6885 -5.6885 -5.5565 -5.5565 -5.3507 -5.3507 -3.6327 -3.6327 -3.5743 -3.5743 -3.1757 -3.1757 -2.9727 -2.9727 -2.9336 -2.9336 -1.7406 -1.7406 -1.5258 -1.5258 -1.3561 -1.3561 -1.1055 -1.1055 -1.0792 -1.0792 -1.0298 -1.0298 -0.2525 -0.2525 -0.2246 -0.2246 -0.1345 -0.1345 9.7063 9.7063 11.9716 11.9716 12.8663 12.8663 13.2665 13.2665 14.2680 14.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4053 0.3466 ( 10586 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7316 -21.7316 -21.6824 -21.6824 -21.6694 -21.6694 -20.7979 -20.7979 -20.7104 -20.7104 -8.2601 -8.2601 -5.6247 -5.6247 -5.5093 -5.5093 -5.4052 -5.4052 -3.7249 -3.7249 -3.5776 -3.5776 -3.1090 -3.1090 -2.8969 -2.8969 -2.8239 -2.8239 -1.9159 -1.9159 -1.5965 -1.5965 -1.4371 -1.4371 -1.2327 -1.2327 -1.0723 -1.0723 -0.9509 -0.9509 -0.2980 -0.2980 -0.2662 -0.2662 -0.1168 -0.1168 10.0444 10.0444 12.0545 12.0545 12.9099 12.9099 13.3880 13.3880 13.9199 13.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4053-0.7016 ( 10594 PWs) bands (ev): -41.3770 -41.3770 -23.8329 -23.8329 -21.7193 -21.7193 -21.6947 -21.6947 -21.6825 -21.6825 -20.7907 -20.7907 -20.7183 -20.7183 -8.2228 -8.2228 -5.5609 -5.5609 -5.5156 -5.5156 -5.4342 -5.4342 -3.6294 -3.6294 -3.5657 -3.5657 -3.2128 -3.2128 -2.9691 -2.9691 -2.7987 -2.7987 -1.8092 -1.8092 -1.6604 -1.6604 -1.4261 -1.4261 -1.2356 -1.2356 -1.0935 -1.0935 -1.0552 -1.0552 -0.3030 -0.3030 -0.2434 -0.2434 -0.1530 -0.1530 10.1898 10.1898 12.2814 12.2814 12.8167 12.8167 13.1395 13.1395 13.8367 13.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4053-0.4919 ( 10595 PWs) bands (ev): -41.3770 -41.3770 -23.8410 -23.8410 -21.7401 -21.7401 -21.6905 -21.6905 -21.6508 -21.6508 -20.7649 -20.7649 -20.7447 -20.7447 -8.2688 -8.2688 -5.6895 -5.6895 -5.4351 -5.4351 -5.3949 -5.3949 -3.6410 -3.6410 -3.4231 -3.4231 -3.2708 -3.2708 -3.0444 -3.0444 -2.9093 -2.9093 -1.7114 -1.7114 -1.5171 -1.5171 -1.4230 -1.4230 -1.3119 -1.3119 -1.0717 -1.0717 -1.0384 -1.0384 -0.2763 -0.2763 -0.2240 -0.2240 -0.1680 -0.1680 10.0015 10.0015 12.2801 12.2801 12.6989 12.6989 13.2585 13.2585 13.7009 13.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4053-0.2823 ( 10582 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7654 -21.7654 -21.6548 -21.6548 -21.6325 -21.6325 -20.7742 -20.7742 -20.7363 -20.7363 -8.3523 -8.3523 -5.7742 -5.7742 -5.4147 -5.4147 -5.3614 -5.3614 -3.6985 -3.6985 -3.4073 -3.4073 -3.2311 -3.2311 -3.0713 -3.0713 -2.8911 -2.8911 -1.8669 -1.8669 -1.4892 -1.4892 -1.3569 -1.3569 -1.1405 -1.1405 -1.0660 -1.0660 -0.9307 -0.9307 -0.2681 -0.2681 -0.2252 -0.2252 -0.1282 -0.1282 9.7207 9.7207 11.9573 11.9573 12.4784 12.4784 13.7937 13.7937 14.1316 14.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3130 0.2180 ( 10600 PWs) bands (ev): -41.3770 -41.3770 -23.8642 -23.8642 -21.7844 -21.7844 -21.6404 -21.6404 -21.6103 -21.6103 -20.7745 -20.7745 -20.7395 -20.7395 -8.3971 -8.3971 -5.8467 -5.8467 -5.4011 -5.4011 -5.2885 -5.2885 -3.7406 -3.7406 -3.4312 -3.4312 -3.1676 -3.1676 -3.1114 -3.1114 -2.8582 -2.8582 -1.9087 -1.9087 -1.5596 -1.5596 -1.4142 -1.4142 -1.0575 -1.0575 -0.9183 -0.9183 -0.8985 -0.8985 -0.2661 -0.2661 -0.2042 -0.2042 -0.1282 -0.1282 9.5717 9.5717 11.8707 11.8707 12.3795 12.3795 13.7703 13.7703 14.7653 14.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3130 0.4276 ( 10588 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7643 -21.7643 -21.6584 -21.6584 -21.6300 -21.6300 -20.7640 -20.7640 -20.7465 -20.7465 -8.3500 -8.3500 -5.7905 -5.7905 -5.4380 -5.4380 -5.3169 -5.3169 -3.7026 -3.7026 -3.4709 -3.4709 -3.1339 -3.1339 -3.0534 -3.0534 -2.9690 -2.9690 -1.7630 -1.7630 -1.5796 -1.5796 -1.3508 -1.3508 -1.1936 -1.1936 -0.9914 -0.9914 -0.9523 -0.9523 -0.2474 -0.2474 -0.2186 -0.2186 -0.1492 -0.1492 9.6932 9.6932 12.0985 12.0985 12.4200 12.4200 13.6506 13.6506 14.1222 14.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3130 0.6373 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7290 -21.7290 -21.6890 -21.6890 -21.6656 -21.6656 -20.7947 -20.7947 -20.7135 -20.7135 -8.2577 -8.2577 -5.6607 -5.6607 -5.5083 -5.5083 -5.3663 -5.3663 -3.6959 -3.6959 -3.6420 -3.6420 -3.0413 -3.0413 -2.9403 -2.9403 -2.8387 -2.8387 -1.8160 -1.8160 -1.6655 -1.6655 -1.4899 -1.4899 -1.1749 -1.1749 -1.0963 -1.0963 -0.9467 -0.9467 -0.2880 -0.2880 -0.2524 -0.2524 -0.1346 -0.1346 10.0092 10.0092 12.2600 12.2600 12.7300 12.7300 13.4347 13.4347 13.7768 13.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3130-0.4109 ( 10566 PWs) bands (ev): -41.3770 -41.3770 -23.8322 -23.8322 -21.7304 -21.7304 -21.6854 -21.6854 -21.6810 -21.6810 -20.8136 -20.8136 -20.6958 -20.6958 -8.2126 -8.2126 -5.5882 -5.5882 -5.5371 -5.5371 -5.3885 -5.3885 -3.7798 -3.7798 -3.6834 -3.6834 -2.9884 -2.9884 -2.7961 -2.7961 -2.6972 -2.6972 -2.0414 -2.0414 -1.7356 -1.7356 -1.5555 -1.5555 -1.2723 -1.2723 -0.9638 -0.9638 -0.9305 -0.9305 -0.3233 -0.3233 -0.2856 -0.2856 -0.1079 -0.1079 10.2295 10.2295 12.0792 12.0792 13.1562 13.1562 13.4422 13.4422 13.6810 13.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5096 0.1453 ( 10588 PWs) bands (ev): -41.3770 -41.3770 -23.8564 -23.8564 -21.7641 -21.7641 -21.6534 -21.6534 -21.6348 -21.6348 -20.7822 -20.7822 -20.7286 -20.7286 -8.3527 -8.3527 -5.7569 -5.7569 -5.4312 -5.4312 -5.3619 -5.3619 -3.6288 -3.6288 -3.4413 -3.4413 -3.3001 -3.3001 -3.1157 -3.1157 -2.8296 -2.8296 -1.8551 -1.8551 -1.4792 -1.4792 -1.3422 -1.3422 -1.1574 -1.1574 -1.0724 -1.0724 -0.9314 -0.9314 -0.2744 -0.2744 -0.1830 -0.1830 -0.1571 -0.1571 9.7159 9.7159 11.8191 11.8191 12.6267 12.6267 13.9036 13.9036 14.0690 14.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5096 0.3550 ( 10614 PWs) bands (ev): -41.3770 -41.3770 -23.8668 -23.8668 -21.7518 -21.7518 -21.6654 -21.6654 -21.6235 -21.6235 -20.7659 -20.7659 -20.7384 -20.7384 -8.3776 -8.3776 -5.7667 -5.7667 -5.4751 -5.4751 -5.3411 -5.3411 -3.6358 -3.6358 -3.4491 -3.4491 -3.2313 -3.2313 -3.1028 -3.1028 -2.9428 -2.9428 -1.7153 -1.7153 -1.4726 -1.4726 -1.3584 -1.3584 -1.1287 -1.1287 -1.0869 -1.0869 -0.9460 -0.9460 -0.2685 -0.2685 -0.2141 -0.2141 -0.1476 -0.1476 9.5756 9.5756 11.9432 11.9432 12.7271 12.7271 13.5255 13.5255 14.0271 14.0271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5096 0.5646 ( 10584 PWs) bands (ev): -41.3770 -41.3770 -23.8604 -23.8604 -21.7267 -21.7267 -21.6842 -21.6842 -21.6450 -21.6450 -20.7718 -20.7718 -20.7291 -20.7291 -8.3270 -8.3270 -5.6787 -5.6787 -5.5440 -5.5440 -5.3511 -5.3511 -3.6015 -3.6015 -3.5852 -3.5852 -3.1707 -3.1707 -3.0579 -3.0579 -2.8839 -2.8839 -1.6892 -1.6892 -1.4915 -1.4915 -1.4120 -1.4120 -1.1957 -1.1957 -1.0902 -1.0902 -1.0147 -1.0147 -0.2786 -0.2786 -0.2223 -0.2223 -0.1687 -0.1687 9.7127 9.7127 12.1406 12.1406 12.8816 12.8816 13.1904 13.1904 14.0106 14.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5096-0.4835 ( 10580 PWs) bands (ev): -41.3770 -41.3770 -23.8435 -23.8435 -21.7243 -21.7243 -21.6881 -21.6881 -21.6696 -21.6696 -20.7962 -20.7962 -20.7088 -20.7088 -8.2516 -8.2516 -5.5826 -5.5826 -5.5429 -5.5429 -5.4001 -5.4001 -3.7127 -3.7127 -3.5723 -3.5723 -3.1446 -3.1446 -2.9206 -2.9206 -2.7939 -2.7939 -1.8622 -1.8622 -1.6046 -1.6046 -1.4636 -1.4636 -1.2755 -1.2755 -1.0763 -1.0763 -0.9608 -0.9608 -0.3095 -0.3095 -0.2608 -0.2608 -0.1426 -0.1426 10.0511 10.0511 12.1025 12.1025 12.8998 12.8998 13.3262 13.3262 14.0976 14.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5096-0.2739 ( 10594 PWs) bands (ev): -41.3770 -41.3770 -23.8329 -23.8329 -21.7191 -21.7191 -21.6954 -21.6954 -21.6820 -21.6820 -20.7904 -20.7904 -20.7185 -20.7185 -8.2229 -8.2229 -5.5617 -5.5617 -5.5140 -5.5140 -5.4347 -5.4347 -3.6264 -3.6264 -3.5654 -3.5654 -3.2369 -3.2369 -2.9415 -2.9415 -2.8008 -2.8008 -1.8167 -1.8167 -1.6705 -1.6705 -1.4104 -1.4104 -1.2397 -1.2397 -1.0873 -1.0873 -1.0603 -1.0603 -0.2989 -0.2989 -0.2524 -0.2524 -0.1484 -0.1484 10.1912 10.1912 12.2987 12.2987 12.7386 12.7386 13.1570 13.1570 13.8744 13.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5096-0.0643 ( 10590 PWs) bands (ev): -41.3770 -41.3770 -23.8395 -23.8395 -21.7393 -21.7393 -21.6908 -21.6908 -21.6518 -21.6518 -20.7756 -20.7756 -20.7358 -20.7358 -8.2735 -8.2735 -5.6607 -5.6607 -5.4657 -5.4657 -5.3993 -5.3993 -3.5810 -3.5810 -3.4548 -3.4548 -3.3347 -3.3347 -3.0401 -3.0401 -2.8970 -2.8970 -1.7240 -1.7240 -1.5192 -1.5192 -1.3989 -1.3989 -1.2605 -1.2605 -1.1050 -1.1050 -1.0250 -1.0250 -0.2632 -0.2632 -0.2041 -0.2041 -0.1779 -0.1779 9.9886 9.9886 12.1572 12.1572 12.5467 12.5467 13.4218 13.4218 14.0977 14.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7063 0.0727 ( 10593 PWs) bands (ev): -41.3770 -41.3770 -23.8404 -23.8404 -21.7279 -21.7279 -21.6851 -21.6851 -21.6702 -21.6702 -20.8018 -20.8018 -20.7067 -20.7067 -8.2605 -8.2605 -5.5915 -5.5915 -5.4868 -5.4868 -5.4620 -5.4620 -3.6896 -3.6896 -3.5539 -3.5539 -3.2122 -3.2122 -2.9590 -2.9590 -2.7429 -2.7429 -1.9065 -1.9065 -1.5002 -1.5002 -1.4450 -1.4450 -1.3160 -1.3160 -1.0767 -1.0767 -0.9393 -0.9393 -0.3022 -0.3022 -0.2404 -0.2404 -0.1301 -0.1301 10.0420 10.0420 11.9279 11.9279 12.9819 12.9819 13.5647 13.5647 13.9438 13.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7063 0.2823 ( 10584 PWs) bands (ev): -41.3770 -41.3770 -23.8605 -23.8605 -21.7246 -21.7246 -21.6855 -21.6855 -21.6454 -21.6454 -20.7835 -20.7835 -20.7177 -20.7177 -8.3297 -8.3297 -5.6126 -5.6126 -5.5437 -5.5437 -5.4230 -5.4230 -3.6033 -3.6033 -3.4188 -3.4188 -3.3920 -3.3920 -3.0150 -3.0150 -2.8688 -2.8688 -1.7509 -1.7509 -1.4447 -1.4447 -1.3572 -1.3572 -1.1875 -1.1875 -1.0998 -1.0998 -1.0437 -1.0437 -0.2997 -0.2997 -0.2026 -0.2026 -0.1691 -0.1691 9.7358 9.7358 11.9111 11.9111 12.8403 12.8403 13.6051 13.6051 14.2271 14.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7063 0.4919 ( 10547 PWs) bands (ev): -41.3770 -41.3770 -23.8727 -23.8727 -21.7509 -21.7509 -21.6622 -21.6622 -21.6245 -21.6245 -20.7545 -20.7545 -20.7436 -20.7436 -8.3619 -8.3619 -5.6729 -5.6729 -5.5136 -5.5136 -5.3782 -5.3782 -3.5302 -3.5302 -3.4555 -3.4555 -3.4266 -3.4266 -3.0065 -3.0065 -2.9387 -2.9387 -1.7072 -1.7072 -1.4081 -1.4081 -1.3470 -1.3470 -1.2907 -1.2907 -1.0934 -1.0934 -0.9336 -0.9336 -0.3032 -0.3032 -0.2211 -0.2211 -0.1869 -0.1869 9.5834 9.5834 11.8530 11.8530 12.6791 12.6791 13.8671 13.8671 14.4344 14.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7063-0.5562 ( 10562 PWs) bands (ev): -41.3770 -41.3770 -23.8654 -23.8654 -21.7616 -21.7616 -21.6476 -21.6476 -21.6390 -21.6390 -20.7649 -20.7649 -20.7362 -20.7362 -8.3284 -8.3284 -5.6778 -5.6778 -5.4439 -5.4439 -5.3950 -5.3950 -3.5933 -3.5933 -3.4397 -3.4397 -3.3934 -3.3934 -3.0189 -3.0189 -2.8653 -2.8653 -1.8014 -1.8014 -1.4784 -1.4784 -1.3587 -1.3587 -1.2886 -1.2886 -1.0946 -1.0946 -0.9330 -0.9330 -0.3106 -0.3106 -0.2287 -0.2287 -0.1975 -0.1975 9.7374 9.7374 11.7974 11.7974 12.6806 12.6806 14.0011 14.0011 14.5908 14.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7063-0.3466 ( 10574 PWs) bands (ev): -41.3770 -41.3770 -23.8456 -23.8456 -21.7347 -21.7347 -21.6880 -21.6880 -21.6565 -21.6565 -20.7704 -20.7704 -20.7343 -20.7343 -8.2586 -8.2586 -5.6115 -5.6115 -5.4757 -5.4757 -5.4145 -5.4145 -3.5758 -3.5758 -3.4382 -3.4382 -3.3130 -3.3130 -3.0799 -3.0799 -2.8790 -2.8790 -1.7174 -1.7174 -1.5248 -1.5248 -1.3821 -1.3821 -1.2974 -1.2974 -1.1800 -1.1800 -1.0366 -1.0366 -0.2977 -0.2977 -0.2244 -0.2244 -0.2011 -0.2011 10.0426 10.0426 12.1227 12.1227 12.6506 12.6506 13.5614 13.5615 13.9661 13.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7063-0.1370 ( 10594 PWs) bands (ev): -41.3770 -41.3770 -23.8329 -23.8329 -21.7192 -21.7192 -21.6947 -21.6947 -21.6826 -21.6826 -20.7906 -20.7906 -20.7184 -20.7184 -8.2228 -8.2228 -5.5609 -5.5609 -5.5156 -5.5156 -5.4341 -5.4341 -3.6294 -3.6294 -3.5657 -3.5657 -3.2127 -3.2127 -2.9692 -2.9692 -2.7987 -2.7987 -1.8092 -1.8092 -1.6603 -1.6603 -1.4260 -1.4260 -1.2357 -1.2357 -1.0936 -1.0936 -1.0552 -1.0552 -0.3029 -0.3029 -0.2435 -0.2435 -0.1531 -0.1531 10.1898 10.1898 12.2814 12.2814 12.8167 12.8167 13.1395 13.1395 13.8367 13.8367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2769 0.4360 ( 10566 PWs) bands (ev): -41.3770 -41.3770 -23.8322 -23.8322 -21.7303 -21.7303 -21.6854 -21.6854 -21.6810 -21.6810 -20.8135 -20.8135 -20.6959 -20.6959 -8.2126 -8.2126 -5.5882 -5.5882 -5.5371 -5.5371 -5.3884 -5.3884 -3.7798 -3.7798 -3.6833 -3.6833 -2.9884 -2.9884 -2.7960 -2.7960 -2.6973 -2.6973 -2.0414 -2.0414 -1.7355 -1.7355 -1.5554 -1.5554 -1.2723 -1.2723 -0.9638 -0.9638 -0.9306 -0.9306 -0.3232 -0.3232 -0.2856 -0.2856 -0.1079 -0.1079 10.2295 10.2295 12.0792 12.0792 13.1562 13.1562 13.4422 13.4422 13.6809 13.6809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2769 0.6457 ( 10580 PWs) bands (ev): -41.3770 -41.3770 -23.8435 -23.8435 -21.7242 -21.7242 -21.6882 -21.6882 -21.6696 -21.6696 -20.7961 -20.7961 -20.7089 -20.7089 -8.2516 -8.2516 -5.5826 -5.5826 -5.5429 -5.5429 -5.4001 -5.4001 -3.7127 -3.7127 -3.5723 -3.5723 -3.1446 -3.1446 -2.9206 -2.9206 -2.7939 -2.7939 -1.8622 -1.8622 -1.6045 -1.6045 -1.4635 -1.4635 -1.2755 -1.2755 -1.0763 -1.0763 -0.9608 -0.9608 -0.3094 -0.3094 -0.2608 -0.2608 -0.1426 -0.1426 10.0511 10.0511 12.1025 12.1025 12.8998 12.8998 13.3262 13.3262 14.0976 14.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2769 0.8553 ( 10562 PWs) bands (ev): -41.3770 -41.3770 -23.8654 -23.8654 -21.7616 -21.7616 -21.6476 -21.6476 -21.6390 -21.6390 -20.7648 -20.7648 -20.7363 -20.7363 -8.3284 -8.3284 -5.6778 -5.6778 -5.4439 -5.4439 -5.3950 -5.3950 -3.5933 -3.5933 -3.4398 -3.4398 -3.3933 -3.3933 -3.0189 -3.0189 -2.8653 -2.8653 -1.8013 -1.8013 -1.4784 -1.4784 -1.3587 -1.3587 -1.2886 -1.2886 -1.0946 -1.0946 -0.9331 -0.9331 -0.3106 -0.3106 -0.2287 -0.2287 -0.1975 -0.1975 9.7374 9.7374 11.7974 11.7974 12.6806 12.6806 14.0011 14.0011 14.5908 14.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2769-0.1929 ( 10526 PWs) bands (ev): -41.3770 -41.3770 -23.8761 -23.8761 -21.7825 -21.7825 -21.6252 -21.6252 -21.6216 -21.6216 -20.7508 -20.7508 -20.7507 -20.7507 -8.3662 -8.3662 -5.7214 -5.7214 -5.3877 -5.3877 -5.3876 -5.3876 -3.5595 -3.5595 -3.5306 -3.5306 -3.4304 -3.4304 -2.8995 -2.8995 -2.8883 -2.8883 -1.8796 -1.8796 -1.4674 -1.4674 -1.4633 -1.4633 -1.2868 -1.2868 -0.9076 -0.9076 -0.8813 -0.8813 -0.3414 -0.3414 -0.2265 -0.2265 -0.2024 -0.2024 9.5934 9.5934 11.5803 11.5803 12.6556 12.6556 14.8125 14.8127 15.0035 15.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.9220 ev ! total energy = -321.80030562 Ry Harris-Foulkes estimate = -321.80030562 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.14733738 Ry hartree contribution = 119.54574699 Ry xc contribution = -66.30476029 Ry ewald contribution = -186.89395493 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiPF6.save init_run : 8.89s CPU 9.14s WALL ( 1 calls) electrons : 223.02s CPU 226.32s WALL ( 1 calls) Called by init_run: wfcinit : 8.56s CPU 8.72s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 193.41s CPU 196.27s WALL ( 8 calls) sum_band : 29.11s CPU 29.28s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.48s CPU 0.48s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.89s CPU 0.89s WALL ( 1904 calls) cegterg : 187.04s CPU 188.90s WALL ( 896 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.59s WALL ( 896 calls) addusdens : 0.38s CPU 0.39s WALL ( 8 calls) Called by *egterg: h_psi : 140.29s CPU 141.78s WALL ( 3985 calls) s_psi : 4.82s CPU 4.74s WALL ( 3985 calls) g_psi : 0.34s CPU 0.34s WALL ( 2977 calls) cdiaghg : 26.68s CPU 27.12s WALL ( 3873 calls) cegterg:over : 6.74s CPU 6.80s WALL ( 2977 calls) cegterg:upda : 6.50s CPU 6.54s WALL ( 2977 calls) cegterg:last : 2.03s CPU 2.03s WALL ( 896 calls) cdiaghg:chol : 1.49s CPU 1.62s WALL ( 3873 calls) cdiaghg:inve : 0.93s CPU 0.99s WALL ( 3873 calls) cdiaghg:para : 1.53s CPU 1.67s WALL ( 7746 calls) Called by h_psi: h_psi:vloc : 128.56s CPU 129.85s WALL ( 3985 calls) h_psi:vnl : 11.12s CPU 11.28s WALL ( 3985 calls) add_vuspsi : 5.05s CPU 5.19s WALL ( 3985 calls) General routines calbec : 8.07s CPU 8.13s WALL ( 4881 calls) fft : 0.06s CPU 0.07s WALL ( 167 calls) fftw : 144.19s CPU 145.53s WALL ( 708936 calls) Parallel routines fft_scatter : 45.37s CPU 46.35s WALL ( 709103 calls) PWSCF : 4m 3.87s CPU 4m14.43s WALL This run was terminated on: 18: 5:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=