Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:39:20 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 35 11 2262 1041 195 Max 59 36 12 2267 1058 200 Sum 1879 1125 361 72463 33569 6285 bravais-lattice index = 14 lattice parameter (alat) = 10.9604 a.u. unit-cell volume = 592.6834 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.960409 celldm(2)= 1.000000 celldm(3)= 0.857448 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.851121 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.851121 0.524970 0.000000 ) a(3) = ( 0.000000 0.000000 0.857448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.621275 -0.000000 ) b(2) = ( 0.000000 1.904871 -0.000000 ) b(3) = ( 0.000000 0.000000 1.166251 ) PseudoPot. # 1 for W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4287242 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 102 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2332502), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4665004), wk = 0.0062500 k( 4) = ( 0.0000000 0.2381089 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.2381089 0.2332502), wk = 0.0125000 k( 6) = ( 0.0000000 0.2381089 0.4665004), wk = 0.0125000 k( 7) = ( 0.0000000 0.4762177 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.4762177 0.2332502), wk = 0.0125000 k( 9) = ( 0.0000000 0.4762177 0.4665004), wk = 0.0125000 k( 10) = ( 0.0000000 0.7143266 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.7143266 0.2332502), wk = 0.0125000 k( 12) = ( 0.0000000 0.7143266 0.4665004), wk = 0.0125000 k( 13) = ( 0.0000000 -0.9524355 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.9524355 0.2332502), wk = 0.0062500 k( 15) = ( 0.0000000 -0.9524355 0.4665004), wk = 0.0062500 k( 16) = ( 0.1250000 0.2026594 -0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.2026594 0.2332502), wk = 0.0125000 k( 18) = ( 0.1250000 0.2026594 0.4665004), wk = 0.0125000 k( 19) = ( 0.1250000 0.4407683 -0.0000000), wk = 0.0062500 k( 20) = ( 0.1250000 0.4407683 0.2332502), wk = 0.0125000 k( 21) = ( 0.1250000 0.4407683 0.4665004), wk = 0.0125000 k( 22) = ( 0.1250000 0.6788771 -0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.6788771 0.2332502), wk = 0.0125000 k( 24) = ( 0.1250000 0.6788771 0.4665004), wk = 0.0125000 k( 25) = ( 0.1250000 0.9169860 -0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.9169860 0.2332502), wk = 0.0125000 k( 27) = ( 0.1250000 0.9169860 0.4665004), wk = 0.0125000 k( 28) = ( 0.1250000 -0.7497761 0.0000000), wk = 0.0062500 k( 29) = ( 0.1250000 -0.7497761 0.2332502), wk = 0.0125000 k( 30) = ( 0.1250000 -0.7497761 0.4665004), wk = 0.0125000 k( 31) = ( 0.1250000 -0.5116672 0.0000000), wk = 0.0062500 k( 32) = ( 0.1250000 -0.5116672 0.2332502), wk = 0.0125000 k( 33) = ( 0.1250000 -0.5116672 0.4665004), wk = 0.0125000 k( 34) = ( 0.1250000 -0.2735583 0.0000000), wk = 0.0062500 k( 35) = ( 0.1250000 -0.2735583 0.2332502), wk = 0.0125000 k( 36) = ( 0.1250000 -0.2735583 0.4665004), wk = 0.0125000 k( 37) = ( 0.1250000 -0.0354495 0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 -0.0354495 0.2332502), wk = 0.0125000 k( 39) = ( 0.1250000 -0.0354495 0.4665004), wk = 0.0125000 k( 40) = ( 0.2500000 0.4053188 -0.0000000), wk = 0.0062500 k( 41) = ( 0.2500000 0.4053188 0.2332502), wk = 0.0125000 k( 42) = ( 0.2500000 0.4053188 0.4665004), wk = 0.0125000 k( 43) = ( 0.2500000 0.6434277 -0.0000000), wk = 0.0062500 k( 44) = ( 0.2500000 0.6434277 0.2332502), wk = 0.0125000 k( 45) = ( 0.2500000 0.6434277 0.4665004), wk = 0.0125000 k( 46) = ( 0.2500000 0.8815365 -0.0000000), wk = 0.0062500 k( 47) = ( 0.2500000 0.8815365 0.2332502), wk = 0.0125000 k( 48) = ( 0.2500000 0.8815365 0.4665004), wk = 0.0125000 k( 49) = ( 0.2500000 1.1196454 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 1.1196454 0.2332502), wk = 0.0125000 k( 51) = ( 0.2500000 1.1196454 0.4665004), wk = 0.0125000 k( 52) = ( 0.2500000 -0.5471167 0.0000000), wk = 0.0062500 k( 53) = ( 0.2500000 -0.5471167 0.2332502), wk = 0.0125000 k( 54) = ( 0.2500000 -0.5471167 0.4665004), wk = 0.0125000 k( 55) = ( 0.2500000 -0.3090078 0.0000000), wk = 0.0062500 k( 56) = ( 0.2500000 -0.3090078 0.2332502), wk = 0.0125000 k( 57) = ( 0.2500000 -0.3090078 0.4665004), wk = 0.0125000 k( 58) = ( 0.2500000 -0.0708989 0.0000000), wk = 0.0062500 k( 59) = ( 0.2500000 -0.0708989 0.2332502), wk = 0.0125000 k( 60) = ( 0.2500000 -0.0708989 0.4665004), wk = 0.0125000 k( 61) = ( 0.2500000 0.1672099 -0.0000000), wk = 0.0062500 k( 62) = ( 0.2500000 0.1672099 0.2332502), wk = 0.0125000 k( 63) = ( 0.2500000 0.1672099 0.4665004), wk = 0.0125000 k( 64) = ( 0.3750000 0.6079782 -0.0000000), wk = 0.0062500 k( 65) = ( 0.3750000 0.6079782 0.2332502), wk = 0.0125000 k( 66) = ( 0.3750000 0.6079782 0.4665004), wk = 0.0125000 k( 67) = ( 0.3750000 0.8460871 -0.0000000), wk = 0.0062500 k( 68) = ( 0.3750000 0.8460871 0.2332502), wk = 0.0125000 k( 69) = ( 0.3750000 0.8460871 0.4665004), wk = 0.0125000 k( 70) = ( 0.3750000 1.0841959 -0.0000000), wk = 0.0062500 k( 71) = ( 0.3750000 1.0841959 0.2332502), wk = 0.0125000 k( 72) = ( 0.3750000 1.0841959 0.4665004), wk = 0.0125000 k( 73) = ( 0.3750000 1.3223048 -0.0000000), wk = 0.0062500 k( 74) = ( 0.3750000 1.3223048 0.2332502), wk = 0.0125000 k( 75) = ( 0.3750000 1.3223048 0.4665004), wk = 0.0125000 k( 76) = ( 0.3750000 -0.3444573 0.0000000), wk = 0.0062500 k( 77) = ( 0.3750000 -0.3444573 0.2332502), wk = 0.0125000 k( 78) = ( 0.3750000 -0.3444573 0.4665004), wk = 0.0125000 k( 79) = ( 0.3750000 -0.1063484 0.0000000), wk = 0.0062500 k( 80) = ( 0.3750000 -0.1063484 0.2332502), wk = 0.0125000 k( 81) = ( 0.3750000 -0.1063484 0.4665004), wk = 0.0125000 k( 82) = ( 0.3750000 0.1317605 -0.0000000), wk = 0.0062500 k( 83) = ( 0.3750000 0.1317605 0.2332502), wk = 0.0125000 k( 84) = ( 0.3750000 0.1317605 0.4665004), wk = 0.0125000 k( 85) = ( 0.3750000 0.3698693 -0.0000000), wk = 0.0062500 k( 86) = ( 0.3750000 0.3698693 0.2332502), wk = 0.0125000 k( 87) = ( 0.3750000 0.3698693 0.4665004), wk = 0.0125000 k( 88) = ( -0.5000000 -0.8106376 0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.8106376 0.2332502), wk = 0.0062500 k( 90) = ( -0.5000000 -0.8106376 0.4665004), wk = 0.0062500 k( 91) = ( -0.5000000 -0.5725287 0.0000000), wk = 0.0062500 k( 92) = ( -0.5000000 -0.5725287 0.2332502), wk = 0.0125000 k( 93) = ( -0.5000000 -0.5725287 0.4665004), wk = 0.0125000 k( 94) = ( -0.5000000 -0.3344199 0.0000000), wk = 0.0062500 k( 95) = ( -0.5000000 -0.3344199 0.2332502), wk = 0.0125000 k( 96) = ( -0.5000000 -0.3344199 0.4665004), wk = 0.0125000 k( 97) = ( -0.5000000 -0.0963110 0.0000000), wk = 0.0062500 k( 98) = ( -0.5000000 -0.0963110 0.2332502), wk = 0.0125000 k( 99) = ( -0.5000000 -0.0963110 0.4665004), wk = 0.0125000 k( 100) = ( -0.5000000 -1.7630731 0.0000000), wk = 0.0031250 k( 101) = ( -0.5000000 -1.7630731 0.2332502), wk = 0.0062500 k( 102) = ( -0.5000000 -1.7630731 0.4665004), wk = 0.0062500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0125000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0125000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 16) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0062500 k( 17) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0125000 k( 18) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0125000 k( 19) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0062500 k( 20) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0125000 k( 21) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0125000 k( 22) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0062500 k( 23) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0125000 k( 24) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0125000 k( 25) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0125000 k( 27) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0125000 k( 28) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0062500 k( 29) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0125000 k( 30) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0125000 k( 31) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0062500 k( 32) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0125000 k( 33) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0125000 k( 34) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0062500 k( 35) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0125000 k( 36) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0125000 k( 37) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0062500 k( 38) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0125000 k( 39) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0125000 k( 40) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0062500 k( 41) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0125000 k( 42) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0125000 k( 43) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0062500 k( 44) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0125000 k( 45) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0125000 k( 46) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0062500 k( 47) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0125000 k( 48) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0125000 k( 49) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0125000 k( 51) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0125000 k( 52) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 53) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0125000 k( 54) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0125000 k( 55) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0062500 k( 56) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0125000 k( 57) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0125000 k( 58) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0062500 k( 59) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0125000 k( 60) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0125000 k( 61) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0062500 k( 62) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0125000 k( 63) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0125000 k( 64) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0062500 k( 65) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0125000 k( 66) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0125000 k( 67) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 68) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0125000 k( 69) = ( 0.3750000 0.1250000 0.4000000), wk = 0.0125000 k( 70) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0062500 k( 71) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0125000 k( 72) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0125000 k( 73) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0062500 k( 74) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0125000 k( 75) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0125000 k( 76) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0062500 k( 77) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0125000 k( 78) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0125000 k( 79) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0062500 k( 80) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0125000 k( 81) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0125000 k( 82) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0062500 k( 83) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0125000 k( 84) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0125000 k( 85) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0062500 k( 86) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0125000 k( 87) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0125000 k( 88) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0031250 k( 89) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0062500 k( 90) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0062500 k( 91) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0062500 k( 92) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0125000 k( 93) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0125000 k( 94) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0062500 k( 95) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0125000 k( 96) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0125000 k( 97) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0062500 k( 98) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0125000 k( 99) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0125000 k( 100) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 101) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 102) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 Dense grid: 72463 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 33569 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 288, 58) NL pseudopotentials 0.27 Mb ( 144, 124) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2265) G-vector shells 0.01 Mb ( 1087) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 288, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 47.99822, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 87.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.7 total cpu time spent up to now is 53.3 secs total energy = -372.89154354 Ry Harris-Foulkes estimate = -372.92853130 Ry estimated scf accuracy < 0.17277009 Ry iteration # 2 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 72.6 secs total energy = -372.88215859 Ry Harris-Foulkes estimate = -372.90882383 Ry estimated scf accuracy < 0.65174511 Ry iteration # 3 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.0 secs total energy = -372.84639342 Ry Harris-Foulkes estimate = -372.88368453 Ry estimated scf accuracy < 0.35112411 Ry iteration # 4 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 1.0 negative rho (up, down): 6.796E-04 0.000E+00 total cpu time spent up to now is 105.4 secs total energy = -372.84203967 Ry Harris-Foulkes estimate = -372.84848358 Ry estimated scf accuracy < 0.17395608 Ry iteration # 5 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.9 secs total energy = -372.81311320 Ry Harris-Foulkes estimate = -372.84559617 Ry estimated scf accuracy < 0.46162764 Ry iteration # 6 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 139.6 secs total energy = -372.83653078 Ry Harris-Foulkes estimate = -372.82057500 Ry estimated scf accuracy < 0.06412219 Ry iteration # 7 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 156.0 secs total energy = -372.85256722 Ry Harris-Foulkes estimate = -372.83699681 Ry estimated scf accuracy < 0.03403056 Ry iteration # 8 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 172.4 secs total energy = -372.85898305 Ry Harris-Foulkes estimate = -372.85265195 Ry estimated scf accuracy < 0.03667348 Ry iteration # 9 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 1.0 total cpu time spent up to now is 188.8 secs total energy = -372.86949237 Ry Harris-Foulkes estimate = -372.85929293 Ry estimated scf accuracy < 0.01763626 Ry iteration # 10 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.6 total cpu time spent up to now is 205.9 secs total energy = -372.87517035 Ry Harris-Foulkes estimate = -372.86953544 Ry estimated scf accuracy < 0.01878185 Ry iteration # 11 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 222.3 secs total energy = -372.87906467 Ry Harris-Foulkes estimate = -372.87522356 Ry estimated scf accuracy < 0.02133145 Ry iteration # 12 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 238.7 secs total energy = -372.87461911 Ry Harris-Foulkes estimate = -372.87919061 Ry estimated scf accuracy < 0.04375251 Ry iteration # 13 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.6 total cpu time spent up to now is 255.9 secs total energy = -372.88201837 Ry Harris-Foulkes estimate = -372.87532088 Ry estimated scf accuracy < 0.00167522 Ry iteration # 14 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 6.1 total cpu time spent up to now is 279.3 secs total energy = -372.88688628 Ry Harris-Foulkes estimate = -372.88210766 Ry estimated scf accuracy < 0.00074242 Ry iteration # 15 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.2 total cpu time spent up to now is 297.3 secs total energy = -372.88887895 Ry Harris-Foulkes estimate = -372.88691926 Ry estimated scf accuracy < 0.00055431 Ry iteration # 16 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 313.7 secs total energy = -372.88981353 Ry Harris-Foulkes estimate = -372.88888292 Ry estimated scf accuracy < 0.00068271 Ry iteration # 17 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 330.1 secs total energy = -372.89048431 Ry Harris-Foulkes estimate = -372.88981650 Ry estimated scf accuracy < 0.00036660 Ry iteration # 18 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 346.5 secs total energy = -372.89082566 Ry Harris-Foulkes estimate = -372.89048606 Ry estimated scf accuracy < 0.00051709 Ry iteration # 19 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 362.9 secs total energy = -372.89092317 Ry Harris-Foulkes estimate = -372.89082699 Ry estimated scf accuracy < 0.00091672 Ry iteration # 20 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 379.3 secs total energy = -372.89106045 Ry Harris-Foulkes estimate = -372.89092432 Ry estimated scf accuracy < 0.00059548 Ry iteration # 21 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 395.7 secs total energy = -372.89111243 Ry Harris-Foulkes estimate = -372.89106068 Ry estimated scf accuracy < 0.00070938 Ry iteration # 22 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 412.2 secs total energy = -372.89116849 Ry Harris-Foulkes estimate = -372.89111283 Ry estimated scf accuracy < 0.00054489 Ry iteration # 23 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 428.6 secs total energy = -372.89123517 Ry Harris-Foulkes estimate = -372.89116892 Ry estimated scf accuracy < 0.00038676 Ry iteration # 24 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 445.1 secs total energy = -372.89128056 Ry Harris-Foulkes estimate = -372.89123534 Ry estimated scf accuracy < 0.00038922 Ry iteration # 25 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 461.7 secs total energy = -372.89124949 Ry Harris-Foulkes estimate = -372.89128086 Ry estimated scf accuracy < 0.00045044 Ry iteration # 26 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 1.3 total cpu time spent up to now is 478.6 secs total energy = -372.89136673 Ry Harris-Foulkes estimate = -372.89125979 Ry estimated scf accuracy < 0.00000911 Ry iteration # 27 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.8 total cpu time spent up to now is 500.6 secs total energy = -372.89146401 Ry Harris-Foulkes estimate = -372.89137038 Ry estimated scf accuracy < 0.00019767 Ry iteration # 28 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.3 total cpu time spent up to now is 521.9 secs total energy = -372.89147582 Ry Harris-Foulkes estimate = -372.89147030 Ry estimated scf accuracy < 0.00002055 Ry iteration # 29 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 538.4 secs total energy = -372.89148075 Ry Harris-Foulkes estimate = -372.89147587 Ry estimated scf accuracy < 0.00001745 Ry iteration # 30 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 555.0 secs total energy = -372.89148200 Ry Harris-Foulkes estimate = -372.89148084 Ry estimated scf accuracy < 0.00002886 Ry iteration # 31 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 571.5 secs total energy = -372.89147586 Ry Harris-Foulkes estimate = -372.89148201 Ry estimated scf accuracy < 0.00003232 Ry iteration # 32 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 592.3 secs total energy = -372.89148933 Ry Harris-Foulkes estimate = -372.89147831 Ry estimated scf accuracy < 0.00003674 Ry iteration # 33 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.0 total cpu time spent up to now is 612.9 secs total energy = -372.89149038 Ry Harris-Foulkes estimate = -372.89149099 Ry estimated scf accuracy < 0.00001307 Ry iteration # 34 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 629.5 secs total energy = -372.89149031 Ry Harris-Foulkes estimate = -372.89149041 Ry estimated scf accuracy < 0.00000772 Ry iteration # 35 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 646.0 secs total energy = -372.89149116 Ry Harris-Foulkes estimate = -372.89149034 Ry estimated scf accuracy < 0.00000353 Ry iteration # 36 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 662.6 secs total energy = -372.89149083 Ry Harris-Foulkes estimate = -372.89149117 Ry estimated scf accuracy < 0.00000634 Ry iteration # 37 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 1.4 total cpu time spent up to now is 679.6 secs total energy = -372.89149161 Ry Harris-Foulkes estimate = -372.89149093 Ry estimated scf accuracy < 0.00000399 Ry iteration # 38 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 696.2 secs total energy = -372.89149177 Ry Harris-Foulkes estimate = -372.89149162 Ry estimated scf accuracy < 0.00000394 Ry iteration # 39 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 712.8 secs total energy = -372.89149201 Ry Harris-Foulkes estimate = -372.89149178 Ry estimated scf accuracy < 0.00000259 Ry iteration # 40 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 729.4 secs total energy = -372.89149218 Ry Harris-Foulkes estimate = -372.89149203 Ry estimated scf accuracy < 0.00000299 Ry iteration # 41 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 746.0 secs total energy = -372.89149241 Ry Harris-Foulkes estimate = -372.89149222 Ry estimated scf accuracy < 0.00000148 Ry iteration # 42 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 762.6 secs total energy = -372.89149267 Ry Harris-Foulkes estimate = -372.89149241 Ry estimated scf accuracy < 0.00000084 Ry iteration # 43 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 779.2 secs total energy = -372.89149272 Ry Harris-Foulkes estimate = -372.89149267 Ry estimated scf accuracy < 0.00000117 Ry iteration # 44 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 795.9 secs total energy = -372.89149284 Ry Harris-Foulkes estimate = -372.89149274 Ry estimated scf accuracy < 0.00000071 Ry iteration # 45 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 1.9 total cpu time spent up to now is 813.7 secs total energy = -372.89149299 Ry Harris-Foulkes estimate = -372.89149287 Ry estimated scf accuracy < 0.00000191 Ry iteration # 46 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 833.6 secs total energy = -372.89149311 Ry Harris-Foulkes estimate = -372.89149307 Ry estimated scf accuracy < 0.00000094 Ry iteration # 47 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 850.2 secs total energy = -372.89149312 Ry Harris-Foulkes estimate = -372.89149311 Ry estimated scf accuracy < 0.00000056 Ry iteration # 48 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 868.6 secs total energy = -372.89149300 Ry Harris-Foulkes estimate = -372.89149316 Ry estimated scf accuracy < 0.00000225 Ry iteration # 49 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 888.2 secs total energy = -372.89149315 Ry Harris-Foulkes estimate = -372.89149304 Ry estimated scf accuracy < 0.00000042 Ry iteration # 50 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 904.8 secs total energy = -372.89149316 Ry Harris-Foulkes estimate = -372.89149315 Ry estimated scf accuracy < 0.00000067 Ry iteration # 51 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 1.0 total cpu time spent up to now is 921.4 secs total energy = -372.89149317 Ry Harris-Foulkes estimate = -372.89149316 Ry estimated scf accuracy < 0.00000052 Ry iteration # 52 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 941.7 secs total energy = -372.89149295 Ry Harris-Foulkes estimate = -372.89149323 Ry estimated scf accuracy < 0.00000356 Ry iteration # 53 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 962.3 secs total energy = -372.89149316 Ry Harris-Foulkes estimate = -372.89149303 Ry estimated scf accuracy < 0.00000014 Ry iteration # 54 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 1.8 total cpu time spent up to now is 979.8 secs total energy = -372.89149322 Ry Harris-Foulkes estimate = -372.89149317 Ry estimated scf accuracy < 0.00000005 Ry iteration # 55 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 996.5 secs total energy = -372.89149326 Ry Harris-Foulkes estimate = -372.89149323 Ry estimated scf accuracy < 0.00000006 Ry iteration # 56 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1014.7 secs total energy = -372.89149327 Ry Harris-Foulkes estimate = -372.89149326 Ry estimated scf accuracy < 0.00000012 Ry iteration # 57 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1033.3 secs total energy = -372.89149327 Ry Harris-Foulkes estimate = -372.89149328 Ry estimated scf accuracy < 0.00000010 Ry iteration # 58 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1052.3 secs total energy = -372.89149329 Ry Harris-Foulkes estimate = -372.89149327 Ry estimated scf accuracy < 0.00000003 Ry iteration # 59 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1071.1 secs total energy = -372.89149329 Ry Harris-Foulkes estimate = -372.89149329 Ry estimated scf accuracy < 0.00000006 Ry iteration # 60 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1091.1 secs total energy = -372.89149330 Ry Harris-Foulkes estimate = -372.89149329 Ry estimated scf accuracy < 0.00000004 Ry iteration # 61 ecut= 56.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 1.3 total cpu time spent up to now is 1108.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4173 PWs) bands (ev): -58.4420 -58.4420 -58.4353 -58.4353 -29.8953 -29.8953 -29.8674 -29.8674 -20.2087 -20.2087 -20.1719 -20.1719 -20.1536 -20.1536 -20.0798 -20.0798 0.1408 0.1408 2.8981 2.8981 5.0546 5.0546 5.8128 5.8128 7.9910 7.9910 8.9137 8.9137 10.0056 10.0056 10.5987 10.5987 11.3533 11.3533 12.7518 12.7518 12.8926 12.8926 12.9762 12.9762 13.3196 13.3196 13.8905 13.8905 14.2918 14.2918 14.5914 14.5914 15.7495 15.7495 16.7185 16.7185 16.9078 16.9078 17.4541 17.4541 18.3106 18.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2333 ( 4180 PWs) bands (ev): -58.4414 -58.4414 -58.4360 -58.4360 -29.8927 -29.8927 -29.8702 -29.8702 -20.2076 -20.2076 -20.1786 -20.1786 -20.1432 -20.1432 -20.0857 -20.0857 0.3823 0.3823 2.7411 2.7411 5.0586 5.0586 5.2459 5.2459 8.2510 8.2510 8.8323 8.8323 9.3227 9.3227 11.5038 11.5038 11.8179 11.8179 12.3692 12.3692 12.5765 12.5765 13.0567 13.0567 13.9319 13.9319 14.0319 14.0319 14.2365 14.2365 15.0244 15.0244 15.9421 15.9421 16.8009 16.8009 16.9587 16.9587 17.8316 17.8316 18.1005 18.1005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4665 ( 4188 PWs) bands (ev): -58.4397 -58.4397 -58.4376 -58.4376 -29.8859 -29.8859 -29.8773 -29.8773 -20.2019 -20.2019 -20.1907 -20.1907 -20.1228 -20.1228 -20.1016 -20.1016 1.0648 1.0648 2.0159 2.0159 4.9540 4.9540 5.1434 5.1434 7.7508 7.7508 7.8458 7.8458 10.9652 10.9652 11.8262 11.8262 12.0947 12.0947 12.1861 12.1861 12.3729 12.3729 12.9047 12.9047 14.1777 14.1777 14.2829 14.2829 14.9724 14.9724 15.4233 15.4233 16.2744 16.2744 16.5828 16.5828 17.2337 17.2337 17.6074 17.6074 18.6941 18.6941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9543 0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2381-0.0000 ( 4180 PWs) bands (ev): -58.4406 -58.4406 -58.4340 -58.4340 -29.9006 -29.9003 -29.8731 -29.8730 -20.2187 -20.2171 -20.1923 -20.1861 -20.1839 -20.1782 -20.0747 -20.0746 0.3794 0.3824 2.9852 2.9913 5.1133 5.1498 5.8130 5.8582 8.2838 8.3476 9.0430 9.0772 10.1227 10.1916 10.4026 10.5071 11.2913 11.3909 11.7070 11.7328 11.8802 11.9336 12.8167 12.8874 13.0731 13.1989 13.6398 13.9017 14.4475 14.5143 14.8269 15.0644 16.1941 16.2528 16.4357 16.5368 17.2027 17.4018 17.5117 17.7014 18.1555 18.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2381 0.2333 ( 4175 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8980 -29.8977 -29.8758 -29.8757 -20.2205 -20.2194 -20.2028 -20.2019 -20.1598 -20.1592 -20.0821 -20.0820 0.6099 0.6116 2.8272 2.8310 5.0282 5.0643 5.4553 5.4948 8.3307 8.3747 9.0361 9.0731 9.4001 9.4077 11.2254 11.3090 11.5781 11.6074 11.9073 11.9857 12.2004 12.2430 12.9068 12.9720 13.2831 13.3854 13.5391 13.6502 14.3919 14.5108 14.8050 14.9925 16.2930 16.3520 16.4731 16.5620 17.4328 17.5098 17.5234 17.7187 18.2858 18.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2381 0.4665 ( 4192 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8913 -29.8911 -29.8828 -29.8826 -20.2210 -20.2205 -20.2126 -20.2124 -20.1302 -20.1300 -20.1022 -20.1021 1.2564 1.2584 2.1455 2.1520 4.9946 5.0356 5.2609 5.3109 7.8265 7.8821 8.1096 8.1570 10.7723 10.7911 11.4407 11.5277 11.7713 11.7779 11.9510 12.0358 12.4156 12.4513 12.8807 12.9162 13.8636 13.9458 14.0013 14.0982 14.3430 14.5157 14.7632 14.9439 16.2700 16.3648 16.6786 16.7882 17.1596 17.2089 17.3713 17.4375 18.6848 18.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4762-0.0000 ( 4183 PWs) bands (ev): -58.4372 -58.4372 -58.4306 -58.4306 -29.9130 -29.9125 -29.8869 -29.8868 -20.2818 -20.2790 -20.2628 -20.2609 -20.1740 -20.1733 -20.0622 -20.0621 1.0480 1.0549 3.2128 3.2182 5.3240 5.3640 5.8321 5.8795 8.7800 8.7820 9.5243 9.5544 9.9503 9.9548 10.1653 10.1818 10.3003 10.3846 10.9012 10.9129 11.5179 11.5564 12.3900 12.5360 12.6437 12.7179 13.2091 13.3818 14.3744 14.4211 15.3741 15.4908 16.2644 16.3229 16.7007 16.7523 17.4786 17.5449 18.0851 18.2051 18.5441 18.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4762 0.2333 ( 4193 PWs) bands (ev): -58.4365 -58.4365 -58.4312 -58.4312 -29.9106 -29.9101 -29.8895 -29.8893 -20.2829 -20.2804 -20.2684 -20.2668 -20.1590 -20.1586 -20.0709 -20.0707 1.2394 1.2441 3.0389 3.0451 5.1914 5.2322 5.7962 5.8419 8.4348 8.4667 9.3174 9.3361 9.7583 9.7846 10.3134 10.4368 10.8109 10.9242 11.3823 11.4235 11.8318 11.9178 12.4086 12.5028 12.7333 12.7995 12.9652 13.1191 14.3724 14.4087 14.9478 15.0899 15.9996 16.1045 16.7468 16.8651 17.5082 17.6554 18.0804 18.2032 18.3382 18.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4762 0.4665 ( 4187 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9042 -29.9038 -29.8960 -29.8958 -20.2838 -20.2826 -20.2756 -20.2748 -20.1271 -20.1270 -20.0945 -20.0944 1.7677 1.7696 2.4718 2.4812 5.2329 5.2819 5.5665 5.6212 8.2196 8.2639 8.6314 8.6668 10.2025 10.2585 10.5353 10.5976 11.3299 11.4325 11.7113 11.7369 12.0610 12.1285 12.4933 12.5129 13.0042 13.0933 13.2060 13.3249 14.1707 14.3067 14.4428 14.6210 15.9926 16.1060 16.6881 16.8258 17.2574 17.3622 17.8608 17.9189 18.3249 18.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7143-0.0000 ( 4196 PWs) bands (ev): -58.4337 -58.4337 -58.4272 -58.4272 -29.9253 -29.9250 -29.9009 -29.9008 -20.3486 -20.3464 -20.3361 -20.3347 -20.1574 -20.1572 -20.0497 -20.0496 1.9695 1.9804 3.4135 3.4179 5.5288 5.5593 5.8342 5.8614 7.9874 8.0076 9.1324 9.1498 9.3344 9.4204 10.2377 10.3166 10.6486 10.7461 11.0823 11.2243 11.6546 11.6956 11.9877 12.0463 12.2444 12.3823 12.8129 12.9704 13.8982 13.9606 15.5925 15.6161 16.7547 16.8816 17.0608 17.1847 17.6232 17.6548 18.2914 18.3374 18.4926 18.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7143 0.2333 ( 4194 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9231 -29.9227 -29.9032 -29.9031 -20.3493 -20.3473 -20.3393 -20.3380 -20.1449 -20.1447 -20.0585 -20.0584 2.0784 2.0866 3.2202 3.2293 5.4726 5.5084 5.9993 6.0220 8.2022 8.2195 8.7303 8.7946 9.6732 9.7493 10.0116 10.0268 10.7143 10.8891 11.3708 11.4216 11.5996 11.6763 12.0242 12.0688 12.3639 12.3965 12.5540 12.6213 14.0628 14.1118 15.2034 15.2846 16.6046 16.7526 17.3779 17.5210 17.6766 17.7809 17.8301 18.0188 18.2490 18.3396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7143 0.4665 ( 4193 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9167 -29.9094 -29.9092 -20.3499 -20.3487 -20.3443 -20.3434 -20.1152 -20.1151 -20.0827 -20.0826 2.3794 2.3809 2.7991 2.8068 5.6371 5.6618 5.9514 5.9658 8.5143 8.6144 8.7514 8.8055 9.4323 9.5377 9.8193 9.9518 10.9016 11.0543 11.3028 11.3482 11.8059 11.8666 11.9416 12.0103 12.3315 12.4434 12.6248 12.7166 14.2056 14.2951 14.5589 14.6659 16.6909 16.7936 17.0319 17.1723 17.3105 17.3807 17.5876 17.7209 18.5195 18.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.9524 0.0000 ( 4202 PWs) bands (ev): -58.4323 -58.4323 -58.4259 -58.4259 -29.9304 -29.9304 -29.9066 -29.9066 -20.3749 -20.3749 -20.3655 -20.3655 -20.1503 -20.1503 -20.0444 -20.0444 2.5855 2.5855 3.3847 3.3847 5.5778 5.5778 5.8506 5.8506 7.3813 7.3813 8.8002 8.8002 9.5820 9.5820 10.0556 10.0556 11.0631 11.0631 11.3411 11.3411 11.5020 11.5020 11.8507 11.8507 12.4423 12.4423 12.7194 12.7194 13.8247 13.8247 15.7111 15.7111 16.5484 16.5484 17.7228 17.7228 18.1654 18.1654 18.3859 18.3859 18.6600 18.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.9524 0.2333 ( 4196 PWs) bands (ev): -58.4317 -58.4317 -58.4265 -58.4265 -29.9282 -29.9281 -29.9089 -29.9088 -20.3760 -20.3753 -20.3685 -20.3680 -20.1383 -20.1382 -20.0533 -20.0532 2.6008 2.6030 3.2214 3.2251 5.6821 5.7413 5.9087 5.9325 7.7885 7.8048 8.7011 8.8160 9.6075 9.6236 9.7430 9.7612 10.6392 10.6883 11.3255 11.4148 11.6177 11.6926 12.0308 12.0956 12.3424 12.4285 12.5238 12.6180 13.9285 13.9451 15.4083 15.4198 16.7405 16.7870 17.5053 17.5322 17.9345 17.9437 18.1907 18.2184 18.3885 18.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9524 0.4665 ( 4214 PWs) bands (ev): -58.4301 -58.4301 -58.4281 -58.4281 -29.9224 -29.9222 -29.9150 -29.9148 -20.3765 -20.3755 -20.3738 -20.3728 -20.1095 -20.1094 -20.0774 -20.0773 2.6934 2.6934 2.9155 2.9188 5.9468 6.0361 6.0439 6.1069 8.4852 8.5253 8.5912 8.6892 9.1002 9.1314 9.5204 9.5489 11.0614 11.1012 11.2661 11.3421 11.6669 11.6987 11.9949 12.0047 12.0987 12.1847 12.2047 12.2464 14.2323 14.2392 14.7200 14.7282 16.6654 16.7565 17.0990 17.1813 17.7181 17.9031 18.1636 18.2765 18.4424 18.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2027-0.0000 ( 4180 PWs) bands (ev): -58.4406 -58.4406 -58.4340 -58.4340 -29.9006 -29.9003 -29.8731 -29.8730 -20.2187 -20.2171 -20.1923 -20.1861 -20.1839 -20.1782 -20.0747 -20.0746 0.3794 0.3824 2.9852 2.9913 5.1133 5.1498 5.8130 5.8582 8.2838 8.3476 9.0430 9.0772 10.1227 10.1916 10.4026 10.5071 11.2913 11.3909 11.7070 11.7328 11.8802 11.9336 12.8167 12.8874 13.0731 13.1989 13.6398 13.9017 14.4475 14.5143 14.8269 15.0644 16.1941 16.2528 16.4357 16.5368 17.2027 17.4018 17.5117 17.7014 18.1555 18.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2027 0.2333 ( 4175 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8980 -29.8977 -29.8758 -29.8757 -20.2205 -20.2194 -20.2028 -20.2019 -20.1598 -20.1592 -20.0821 -20.0820 0.6099 0.6116 2.8272 2.8310 5.0282 5.0643 5.4553 5.4948 8.3307 8.3747 9.0361 9.0731 9.4001 9.4077 11.2254 11.3090 11.5781 11.6074 11.9073 11.9857 12.2004 12.2430 12.9068 12.9720 13.2831 13.3854 13.5391 13.6502 14.3919 14.5108 14.8050 14.9925 16.2930 16.3520 16.4731 16.5620 17.4328 17.5098 17.5234 17.7187 18.2858 18.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2027 0.4665 ( 4192 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8913 -29.8911 -29.8828 -29.8826 -20.2210 -20.2205 -20.2126 -20.2124 -20.1302 -20.1300 -20.1022 -20.1021 1.2564 1.2584 2.1455 2.1520 4.9946 5.0356 5.2609 5.3109 7.8265 7.8821 8.1096 8.1570 10.7723 10.7911 11.4407 11.5277 11.7713 11.7779 11.9510 12.0358 12.4156 12.4513 12.8807 12.9162 13.8636 13.9458 14.0013 14.0982 14.3430 14.5157 14.7632 14.9439 16.2700 16.3648 16.6786 16.7882 17.1596 17.2089 17.3713 17.4375 18.6848 18.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4408-0.0000 ( 4197 PWs) bands (ev): -58.4372 -58.4372 -58.4306 -58.4306 -29.9131 -29.9126 -29.8869 -29.8867 -20.2821 -20.2791 -20.2625 -20.2607 -20.1746 -20.1740 -20.0615 -20.0615 0.9820 0.9888 3.3515 3.3534 5.2479 5.2892 5.8219 5.8686 8.9627 8.9837 9.6522 9.6858 9.7092 9.7378 10.1541 10.1716 10.3802 10.4126 10.9754 11.0407 11.2243 11.2373 12.4235 12.5624 12.6159 12.7005 13.1875 13.3475 14.5033 14.5082 15.3623 15.4957 16.4133 16.4438 16.8162 16.8196 17.3368 17.3688 18.0446 18.1761 18.2895 18.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4408 0.2333 ( 4194 PWs) bands (ev): -58.4365 -58.4365 -58.4312 -58.4312 -29.9106 -29.9102 -29.8894 -29.8893 -20.2830 -20.2804 -20.2680 -20.2666 -20.1595 -20.1592 -20.0703 -20.0703 1.1759 1.1805 3.1027 3.1091 5.3302 5.3649 5.7287 5.7432 8.6858 8.6887 8.9515 8.9533 9.7181 9.7313 10.5634 10.6048 10.7425 10.7820 11.4009 11.4267 11.7957 11.8570 12.4170 12.5035 12.7375 12.8611 12.9845 13.0916 14.4479 14.4998 14.9312 15.0785 16.4212 16.4232 16.6592 16.7337 17.1096 17.1564 18.0045 18.1181 18.3182 18.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4408 0.4665 ( 4175 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9042 -29.9038 -29.8959 -29.8957 -20.2837 -20.2825 -20.2752 -20.2746 -20.1275 -20.1274 -20.0944 -20.0943 1.7140 1.7155 2.4486 2.4573 5.4993 5.5158 5.6669 5.6729 8.1531 8.1749 8.2611 8.2797 10.2806 10.3181 10.7151 10.7922 11.1940 11.2493 11.6348 11.6429 12.0232 12.0907 12.5325 12.5573 13.2012 13.2102 13.3607 13.3752 14.3072 14.4480 14.4506 14.6754 16.0551 16.0979 16.5789 16.6522 17.1631 17.2566 17.8526 17.8938 18.2261 18.3735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.6789-0.0000 ( 4185 PWs) bands (ev): -58.4337 -58.4337 -58.4272 -58.4272 -29.9254 -29.9250 -29.9007 -29.9007 -20.3489 -20.3464 -20.3356 -20.3346 -20.1580 -20.1579 -20.0490 -20.0489 1.8664 1.8785 3.5941 3.5988 5.3974 5.4167 5.8175 5.8443 8.3342 8.3565 8.8428 8.8895 9.7098 9.7262 9.9859 10.0227 10.8108 10.8537 10.9627 11.0133 11.6749 11.6826 11.8972 12.0177 12.2061 12.3257 12.7920 12.9517 14.0237 14.1162 15.5921 15.6464 17.0582 17.1333 17.2196 17.2642 17.3572 17.4888 17.8596 17.9427 18.1328 18.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6789 0.2333 ( 4197 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9231 -29.9228 -29.9031 -29.9030 -20.3495 -20.3474 -20.3388 -20.3380 -20.1454 -20.1453 -20.0580 -20.0579 1.9835 1.9933 3.3158 3.3239 5.4891 5.5033 6.0251 6.0474 8.3634 8.4010 8.7034 8.7258 9.6246 9.7113 9.9594 10.0310 10.6306 10.7537 11.2331 11.2759 11.6478 11.6677 11.9984 12.0474 12.3978 12.5145 12.6535 12.7561 14.0696 14.0977 15.2972 15.3814 16.8640 17.0049 17.1641 17.2438 17.4833 17.6424 17.8230 17.8775 18.0730 18.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6789 0.4665 ( 4187 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9168 -29.9093 -29.9092 -20.3498 -20.3488 -20.3439 -20.3433 -20.1155 -20.1154 -20.0826 -20.0824 2.3121 2.3153 2.7907 2.7957 5.7730 5.7939 6.1009 6.1283 8.3570 8.4621 8.5080 8.5963 9.7314 9.8827 10.0343 10.1843 10.4240 10.5343 11.0184 11.0508 11.8068 11.8605 11.9370 11.9534 12.6423 12.7131 12.8190 12.8870 14.2429 14.2977 14.6845 14.7758 16.8022 16.9102 17.0794 17.2304 17.3702 17.4210 17.6193 17.7807 17.9865 18.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.9170-0.0000 ( 4208 PWs) bands (ev): -58.4323 -58.4323 -58.4259 -58.4259 -29.9304 -29.9303 -29.9067 -29.9066 -20.3752 -20.3747 -20.3657 -20.3653 -20.1503 -20.1502 -20.0445 -20.0444 2.5758 2.5860 3.3968 3.4039 5.4917 5.5055 5.8676 5.8754 7.5457 7.5612 8.6898 8.7207 9.5743 9.6003 9.8492 9.8746 11.0865 11.1110 11.2837 11.4287 11.5595 11.6507 11.8472 12.0962 12.1925 12.3675 12.7758 12.9429 13.6991 13.7892 15.6633 15.6919 16.7057 16.7762 17.6411 17.6934 18.0090 18.1521 18.2248 18.3421 18.4776 18.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.9170 0.2333 ( 4196 PWs) bands (ev): -58.4317 -58.4317 -58.4265 -58.4265 -29.9282 -29.9281 -29.9090 -29.9089 -20.3759 -20.3754 -20.3686 -20.3680 -20.1384 -20.1382 -20.0533 -20.0532 2.5932 2.6033 3.2303 3.2348 5.6237 5.6649 5.9540 5.9717 7.8438 7.8991 8.7659 8.8598 9.4088 9.4444 9.8398 9.9282 10.4308 10.4896 11.3093 11.3416 11.7252 11.7591 12.1257 12.1500 12.3808 12.4538 12.6522 12.7256 13.8069 13.8466 15.3642 15.3966 16.8681 16.9351 17.3838 17.4447 17.8601 17.9955 18.1379 18.2387 18.3803 18.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.9170 0.4665 ( 4207 PWs) bands (ev): -58.4301 -58.4301 -58.4281 -58.4281 -29.9223 -29.9222 -29.9150 -29.9148 -20.3764 -20.3757 -20.3737 -20.3729 -20.1095 -20.1094 -20.0774 -20.0773 2.6878 2.6954 2.9179 2.9215 5.9266 5.9884 6.0877 6.1320 8.2848 8.4391 8.6811 8.7494 9.1817 9.2348 9.6462 9.7026 10.7182 10.7920 11.3453 11.3928 11.6064 11.6755 11.8417 11.9286 12.1491 12.2622 12.4182 12.4958 14.1068 14.1593 14.6793 14.7067 16.8257 16.8800 17.3430 17.4096 17.8334 17.9974 18.1424 18.2500 18.4547 18.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7498 0.0000 ( 4194 PWs) bands (ev): -58.4337 -58.4337 -58.4272 -58.4272 -29.9251 -29.9249 -29.9011 -29.9009 -20.3480 -20.3462 -20.3367 -20.3349 -20.1565 -20.1561 -20.0507 -20.0506 2.1636 2.1718 3.1338 3.1356 5.6433 5.6848 5.8728 5.9064 7.8863 7.8987 8.9190 8.9503 9.4440 9.5069 9.9645 9.9793 10.7126 10.7946 11.2497 11.3274 11.6841 11.7055 12.0644 12.2284 12.5427 12.6667 12.9402 13.0635 13.6789 13.7332 15.4226 15.4746 16.5071 16.6567 16.9679 17.0746 18.0690 18.1925 18.4879 18.7202 18.8338 18.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.3255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7498 0.2333 ( 4200 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9229 -29.9226 -29.9034 -29.9032 -20.3490 -20.3472 -20.3400 -20.3381 -20.1441 -20.1437 -20.0593 -20.0592 2.2544 2.2594 3.0437 3.0510 5.4940 5.5399 5.8892 5.9124 8.2056 8.2275 8.7128 8.7851 9.6485 9.7239 10.1062 10.1745 10.5196 10.5716 11.4065 11.5032 11.8271 11.8990 12.0577 12.1457 12.2946 12.4707 12.5706 12.7186 13.9307 13.9955 15.0262 15.1148 16.5447 16.6789 17.3394 17.4519 17.7071 17.8767 18.1502 18.2942 18.3899 18.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7498 0.4665 ( 4212 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9167 -29.9095 -29.9092 -20.3499 -20.3487 -20.3450 -20.3437 -20.1148 -20.1146 -20.0829 -20.0828 2.4924 2.4966 2.7962 2.8069 5.4775 5.5208 5.7111 5.7412 8.6690 8.7194 9.0035 9.0833 9.3381 9.4189 9.8733 9.9297 11.0719 11.1487 11.5594 11.6169 11.8115 11.8268 11.9065 12.0076 12.1873 12.2429 12.4276 12.4917 14.0382 14.1206 14.4399 14.5250 16.7790 16.8478 17.1128 17.2837 17.5506 17.6160 17.6924 17.7709 18.4529 18.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5117 0.0000 ( 4188 PWs) bands (ev): -58.4371 -58.4371 -58.4306 -58.4306 -29.9127 -29.9123 -29.8872 -29.8870 -20.2811 -20.2786 -20.2637 -20.2614 -20.1724 -20.1715 -20.0640 -20.0638 1.2412 1.2484 2.8658 2.8732 5.5048 5.5368 5.8561 5.9028 8.5011 8.5057 9.3494 9.3624 9.7494 9.7748 10.1264 10.1628 10.7355 10.7663 10.9963 11.0498 11.8978 11.9671 12.1267 12.2553 12.8784 12.8944 13.3346 13.5469 14.0860 14.1696 15.1607 15.2329 15.9573 15.9841 17.1656 17.2531 17.3180 17.4059 18.2147 18.3775 18.6163 18.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5117 0.2333 ( 4191 PWs) bands (ev): -58.4365 -58.4365 -58.4312 -58.4312 -29.9103 -29.9099 -29.8897 -29.8895 -20.2826 -20.2803 -20.2693 -20.2672 -20.1576 -20.1569 -20.0721 -20.0720 1.4249 1.4295 2.8337 2.8386 5.0700 5.1053 5.7770 5.8226 8.3972 8.4237 9.4811 9.5229 9.8859 9.9332 10.3955 10.4935 10.7653 10.8113 11.2600 11.3271 12.0763 12.1439 12.2919 12.3492 12.7382 12.8006 12.9869 13.1805 14.1278 14.1788 14.8161 14.9669 15.7661 15.8298 17.0995 17.2273 17.8748 17.9214 18.1918 18.2889 18.5093 18.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5117 0.4665 ( 4196 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9041 -29.9038 -29.8961 -29.8958 -20.2841 -20.2829 -20.2764 -20.2753 -20.1263 -20.1260 -20.0946 -20.0945 1.9200 1.9233 2.5171 2.5278 4.8467 4.8894 5.2523 5.2968 8.6759 8.7090 9.3025 9.3248 10.0411 10.1136 10.3246 10.3879 11.3794 11.4825 11.8276 11.8812 12.0997 12.2093 12.3143 12.4117 12.7798 12.8623 12.9454 13.0440 13.9162 14.0037 14.3377 14.4621 16.1786 16.2763 16.9305 17.0369 17.5658 17.6765 17.9193 17.9675 18.3960 18.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2736 0.0000 ( 4177 PWs) bands (ev): -58.4406 -58.4406 -58.4340 -58.4340 -29.9004 -29.9000 -29.8734 -29.8733 -20.2180 -20.2167 -20.1924 -20.1862 -20.1830 -20.1772 -20.0765 -20.0762 0.5230 0.5268 2.6957 2.7073 5.2016 5.2552 5.8095 5.8697 8.2734 8.3396 9.1254 9.1602 9.6647 9.7147 10.6381 10.6781 11.4096 11.4755 11.8843 11.8930 12.0394 12.1377 12.7143 12.8339 13.1461 13.3022 13.6374 13.8692 14.5088 14.5696 14.9509 15.1868 15.6685 15.7293 16.3875 16.4331 17.0962 17.3233 17.8233 17.9897 18.0521 18.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2736 0.2333 ( 4176 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8978 -29.8975 -29.8760 -29.8759 -20.2206 -20.2196 -20.2030 -20.2020 -20.1588 -20.1579 -20.0832 -20.0830 0.7502 0.7524 2.6730 2.6787 4.7422 4.7691 5.5922 5.6438 8.1724 8.2266 9.4184 9.4375 9.7126 9.7291 10.8556 10.9332 11.5524 11.5765 11.8366 11.9097 12.4178 12.5381 12.7861 12.9045 13.3362 13.3951 13.5391 13.6273 14.4158 14.5076 14.8179 15.0368 15.7737 15.8762 16.4640 16.5399 17.5162 17.6709 17.8596 18.0418 18.3151 18.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2736 0.4665 ( 4196 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8913 -29.8910 -29.8829 -29.8827 -20.2217 -20.2213 -20.2134 -20.2131 -20.1291 -20.1288 -20.1020 -20.1018 1.3829 1.3851 2.2127 2.2196 4.5108 4.5436 5.0295 5.0731 8.1434 8.1876 8.7723 8.8094 10.7262 10.7590 11.3126 11.4018 11.7711 11.7978 11.8878 12.0044 12.4899 12.5782 12.8203 12.8902 13.5222 13.6699 13.7780 13.9046 14.2066 14.3134 14.6502 14.7921 16.2624 16.3718 16.8063 16.8726 17.4594 17.5347 17.6149 17.6899 18.5676 18.6142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0354 0.0000 ( 4165 PWs) bands (ev): -58.4420 -58.4420 -58.4353 -58.4353 -29.8952 -29.8952 -29.8676 -29.8676 -20.2081 -20.2080 -20.1714 -20.1714 -20.1541 -20.1537 -20.0809 -20.0807 0.2146 0.2161 2.7367 2.7475 5.0632 5.1126 5.7861 5.8392 8.0523 8.1087 8.8842 8.9141 9.8005 9.8118 10.5358 10.6160 11.5253 11.6781 12.7417 12.8415 12.9121 12.9244 13.0111 13.0472 13.2950 13.3091 13.7234 13.7570 14.3908 14.5469 14.6644 14.6761 15.7659 15.7741 16.3686 16.3743 16.6459 16.7302 17.6088 17.6477 18.3222 18.4057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0354 0.2333 ( 4175 PWs) bands (ev): -58.4414 -58.4414 -58.4360 -58.4360 -29.8926 -29.8926 -29.8703 -29.8703 -20.2076 -20.2076 -20.1785 -20.1784 -20.1431 -20.1428 -20.0864 -20.0862 0.4549 0.4557 2.6650 2.6699 4.7295 4.7478 5.4634 5.5020 8.0877 8.1144 9.1507 9.1628 9.4154 9.4173 11.1738 11.2090 11.9469 12.0592 12.3975 12.4059 12.6133 12.6169 12.9774 13.0142 13.7852 13.8034 13.9529 13.9854 14.3810 14.5208 15.0672 15.0766 15.9339 15.9361 16.5308 16.5509 16.8019 16.8635 17.8752 17.9010 18.2820 18.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0354 0.4665 ( 4193 PWs) bands (ev): -58.4397 -58.4397 -58.4377 -58.4377 -29.8859 -29.8859 -29.8773 -29.8773 -20.2025 -20.2024 -20.1912 -20.1911 -20.1222 -20.1221 -20.1014 -20.1013 1.1317 1.1324 2.0574 2.0588 4.5857 4.6022 5.0597 5.0850 7.8156 7.8280 8.3075 8.3231 10.9216 10.9377 11.7308 11.7315 12.1284 12.1306 12.2110 12.2185 12.3858 12.4588 12.8937 12.9073 13.8038 13.8934 14.3438 14.4093 14.8180 14.8240 15.3222 15.3340 16.2578 16.2679 16.5976 16.6863 17.0930 17.1532 17.9794 17.9930 18.6809 18.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4053-0.0000 ( 4183 PWs) bands (ev): -58.4372 -58.4372 -58.4306 -58.4306 -29.9130 -29.9125 -29.8869 -29.8868 -20.2818 -20.2790 -20.2628 -20.2609 -20.1740 -20.1733 -20.0622 -20.0621 1.0480 1.0549 3.2128 3.2182 5.3240 5.3640 5.8321 5.8795 8.7800 8.7820 9.5243 9.5544 9.9503 9.9548 10.1653 10.1818 10.3003 10.3846 10.9012 10.9129 11.5179 11.5564 12.3900 12.5360 12.6437 12.7179 13.2091 13.3818 14.3744 14.4211 15.3741 15.4908 16.2644 16.3229 16.7007 16.7523 17.4786 17.5449 18.0851 18.2051 18.5441 18.5467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4053 0.2333 ( 4193 PWs) bands (ev): -58.4365 -58.4365 -58.4312 -58.4312 -29.9106 -29.9101 -29.8895 -29.8893 -20.2829 -20.2804 -20.2684 -20.2668 -20.1590 -20.1586 -20.0709 -20.0707 1.2394 1.2441 3.0389 3.0451 5.1914 5.2322 5.7962 5.8419 8.4348 8.4667 9.3174 9.3361 9.7583 9.7846 10.3134 10.4368 10.8109 10.9242 11.3823 11.4235 11.8318 11.9178 12.4086 12.5028 12.7333 12.7995 12.9652 13.1191 14.3724 14.4087 14.9478 15.0899 15.9996 16.1045 16.7468 16.8651 17.5082 17.6554 18.0804 18.2032 18.3382 18.4176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4053 0.4665 ( 4187 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9042 -29.9038 -29.8960 -29.8958 -20.2838 -20.2826 -20.2756 -20.2748 -20.1271 -20.1270 -20.0945 -20.0944 1.7677 1.7696 2.4718 2.4812 5.2329 5.2819 5.5665 5.6212 8.2196 8.2639 8.6314 8.6668 10.2025 10.2585 10.5353 10.5976 11.3299 11.4325 11.7113 11.7369 12.0610 12.1285 12.4933 12.5129 13.0042 13.0933 13.2060 13.3249 14.1707 14.3067 14.4428 14.6210 15.9926 16.1060 16.6881 16.8258 17.2574 17.3622 17.8608 17.9189 18.3249 18.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.6434-0.0000 ( 4185 PWs) bands (ev): -58.4337 -58.4337 -58.4272 -58.4272 -29.9254 -29.9250 -29.9007 -29.9007 -20.3489 -20.3464 -20.3356 -20.3346 -20.1580 -20.1579 -20.0490 -20.0489 1.8664 1.8785 3.5941 3.5988 5.3974 5.4167 5.8175 5.8443 8.3342 8.3565 8.8428 8.8895 9.7098 9.7262 9.9859 10.0227 10.8108 10.8537 10.9627 11.0133 11.6749 11.6826 11.8972 12.0177 12.2061 12.3257 12.7920 12.9517 14.0237 14.1162 15.5921 15.6464 17.0582 17.1333 17.2196 17.2642 17.3572 17.4888 17.8596 17.9427 18.1328 18.2227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6434 0.2333 ( 4197 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9231 -29.9228 -29.9031 -29.9030 -20.3495 -20.3474 -20.3388 -20.3380 -20.1454 -20.1453 -20.0580 -20.0579 1.9835 1.9933 3.3158 3.3239 5.4891 5.5033 6.0251 6.0474 8.3634 8.4010 8.7034 8.7258 9.6246 9.7113 9.9594 10.0310 10.6306 10.7537 11.2331 11.2759 11.6478 11.6677 11.9984 12.0474 12.3978 12.5145 12.6535 12.7561 14.0696 14.0977 15.2972 15.3814 16.8640 17.0049 17.1641 17.2438 17.4833 17.6424 17.8230 17.8775 18.0730 18.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.6434 0.4665 ( 4187 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9168 -29.9093 -29.9092 -20.3498 -20.3488 -20.3439 -20.3433 -20.1155 -20.1154 -20.0826 -20.0824 2.3121 2.3153 2.7907 2.7957 5.7730 5.7939 6.1009 6.1283 8.3570 8.4621 8.5080 8.5963 9.7314 9.8827 10.0343 10.1843 10.4240 10.5343 11.0184 11.0508 11.8068 11.8605 11.9370 11.9534 12.6423 12.7131 12.8190 12.8870 14.2429 14.2977 14.6845 14.7758 16.8022 16.9102 17.0794 17.2304 17.3702 17.4210 17.6193 17.7807 17.9865 18.0762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.8815-0.0000 ( 4199 PWs) bands (ev): -58.4323 -58.4323 -58.4259 -58.4259 -29.9304 -29.9303 -29.9067 -29.9066 -20.3753 -20.3746 -20.3658 -20.3652 -20.1504 -20.1501 -20.0445 -20.0444 2.5692 2.5834 3.4115 3.4211 5.4248 5.4379 5.8829 5.8855 7.7577 7.7873 8.5226 8.5790 9.6163 9.6384 9.6401 9.7078 11.1341 11.1686 11.2320 11.3155 11.7907 11.8447 11.9724 12.0156 12.1229 12.2393 12.9402 13.0280 13.5873 13.7296 15.6266 15.6666 16.9520 17.0558 17.5051 17.6075 17.8709 17.9630 18.1027 18.2561 18.3975 18.4781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.8815 0.2333 ( 4200 PWs) bands (ev): -58.4317 -58.4317 -58.4265 -58.4265 -29.9282 -29.9281 -29.9090 -29.9089 -20.3758 -20.3754 -20.3686 -20.3679 -20.1384 -20.1381 -20.0533 -20.0533 2.5877 2.6015 3.2395 3.2442 5.5757 5.6096 5.9794 6.0003 7.9115 7.9901 8.8457 8.8710 9.4453 9.5090 9.6039 9.6354 10.5473 10.5478 11.1289 11.1721 11.8092 11.8592 12.1728 12.1812 12.4572 12.4580 12.8344 12.8839 13.6625 13.7224 15.3327 15.3584 17.0088 17.0458 17.3091 17.3114 17.9429 17.9508 18.1818 18.2112 18.3738 18.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8815 0.4665 ( 4204 PWs) bands (ev): -58.4301 -58.4301 -58.4281 -58.4281 -29.9223 -29.9222 -29.9149 -29.9149 -20.3762 -20.3759 -20.3735 -20.3729 -20.1096 -20.1093 -20.0774 -20.0772 2.6845 2.6952 2.9203 2.9241 5.9070 5.9722 6.1001 6.1562 8.2055 8.3708 8.6302 8.7532 9.3869 9.4594 9.7271 9.7509 10.5104 10.5531 11.2307 11.2953 11.6599 11.6926 11.8047 11.8181 12.2474 12.3034 12.6192 12.6281 14.0038 14.0460 14.6491 14.6773 17.0411 17.0859 17.5962 17.6763 17.9091 17.9715 18.1092 18.1868 18.3323 18.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 1.1196-0.0000 ( 4193 PWs) bands (ev): -58.4337 -58.4337 -58.4273 -58.4273 -29.9250 -29.9248 -29.9012 -29.9010 -20.3476 -20.3462 -20.3372 -20.3350 -20.1559 -20.1553 -20.0515 -20.0514 2.4085 2.4112 2.8376 2.8431 5.6794 5.6973 5.9268 5.9506 8.0247 8.0332 8.6751 8.7059 9.5399 9.5801 9.6616 9.6946 10.5085 10.6019 11.6402 11.6663 11.7660 11.8103 12.0552 12.1141 12.7299 12.8630 13.1488 13.3800 13.4274 13.5551 15.2593 15.3311 16.5062 16.6591 16.9512 17.0087 18.1002 18.3556 18.4325 18.5344 18.6882 18.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.1196 0.2333 ( 4205 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9228 -29.9226 -29.9035 -29.9033 -20.3488 -20.3472 -20.3404 -20.3383 -20.1436 -20.1431 -20.0598 -20.0598 2.4680 2.4706 2.8307 2.8323 5.5739 5.6171 5.7303 5.7607 8.2111 8.2593 8.9846 9.0416 9.4493 9.4894 9.8501 9.8887 10.7901 10.8277 11.1382 11.2102 11.8737 11.9656 12.1190 12.1515 12.5101 12.5709 12.9899 13.0306 13.6726 13.7138 14.9460 14.9938 16.6214 16.7176 17.0165 17.1067 17.9566 18.0588 18.3891 18.4354 18.5809 18.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 1.1196 0.4665 ( 4216 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9167 -29.9095 -29.9093 -20.3499 -20.3486 -20.3454 -20.3438 -20.1146 -20.1142 -20.0830 -20.0829 2.6084 2.6178 2.7616 2.7716 5.4098 5.4530 5.5179 5.5582 8.5909 8.6783 9.1955 9.2692 9.4926 9.5014 10.1913 10.2158 10.8026 10.8679 11.3810 11.4630 11.7301 11.7607 12.0185 12.1118 12.2079 12.2891 12.4595 12.5072 13.8994 13.9572 14.3764 14.4451 16.9280 17.0537 17.1586 17.4045 17.5245 17.6164 17.9706 18.1702 18.5639 18.6935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5471 0.0000 ( 4200 PWs) bands (ev): -58.4371 -58.4371 -58.4306 -58.4306 -29.9125 -29.9121 -29.8875 -29.8873 -20.2804 -20.2783 -20.2647 -20.2619 -20.1709 -20.1697 -20.0658 -20.0656 1.5455 1.5528 2.4268 2.4346 5.7012 5.7175 5.8710 5.9110 8.3365 8.3698 8.9822 8.9974 9.5840 9.6192 10.3766 10.4260 10.6986 10.7669 11.5725 11.6561 11.7159 11.7773 12.2067 12.2924 13.1360 13.2099 13.4699 13.7092 13.8012 13.9393 14.6623 14.7447 15.9547 16.0661 16.8974 16.9583 17.7378 17.9360 18.3224 18.3872 18.5448 18.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5471 0.2333 ( 4204 PWs) bands (ev): -58.4365 -58.4365 -58.4313 -58.4313 -29.9102 -29.9098 -29.8900 -29.8897 -20.2823 -20.2802 -20.2702 -20.2677 -20.1562 -20.1554 -20.0734 -20.0733 1.7139 1.7182 2.5013 2.5052 5.1221 5.1535 5.5796 5.6169 8.6268 8.6481 9.3214 9.3566 9.7912 9.8224 10.7832 10.8396 10.9750 10.9852 11.2562 11.3070 11.7170 11.8158 12.2570 12.3716 12.8708 12.9602 13.1311 13.2479 13.8071 13.8724 14.6796 14.7650 15.7978 15.8712 17.1835 17.2422 18.0000 18.1217 18.4230 18.5285 18.7624 18.8679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5471 0.4665 ( 4197 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9040 -29.9037 -29.8962 -29.8959 -20.2844 -20.2831 -20.2773 -20.2759 -20.1254 -20.1250 -20.0948 -20.0946 2.1390 2.1447 2.5111 2.5221 4.5954 4.6332 4.8781 4.9146 9.2842 9.3011 9.8510 9.9241 10.0090 10.0236 10.3653 10.3887 11.1133 11.1785 11.6922 11.7624 11.9331 11.9826 12.1707 12.2347 12.7107 12.7855 12.8769 12.9293 13.7996 13.8851 14.2134 14.3282 16.4580 16.5299 17.1321 17.2304 17.7664 17.8525 17.9380 18.0415 18.5493 18.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3090 0.0000 ( 4187 PWs) bands (ev): -58.4405 -58.4405 -58.4340 -58.4340 -29.9000 -29.8997 -29.8738 -29.8736 -20.2170 -20.2160 -20.1926 -20.1871 -20.1809 -20.1757 -20.0790 -20.0787 0.8005 0.8055 2.2329 2.2438 5.3797 5.4348 5.8016 5.8619 8.1762 8.2233 8.8371 8.8484 9.7514 9.8090 11.0746 11.0894 11.2696 11.3114 11.9163 11.9486 12.4867 12.5553 12.6064 12.7414 13.3306 13.4211 13.6579 13.7994 14.3894 14.4762 14.8749 14.9691 15.0976 15.3334 16.7647 16.8086 17.0155 17.2138 17.6623 17.7211 18.1740 18.2982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3090 0.2333 ( 4185 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8976 -29.8973 -29.8763 -29.8762 -20.2206 -20.2198 -20.2034 -20.2022 -20.1572 -20.1561 -20.0848 -20.0846 1.0206 1.0235 2.3367 2.3426 4.6774 4.7017 5.4478 5.4929 8.3054 8.3456 9.4022 9.4254 10.3165 10.3626 10.7832 10.8441 11.4116 11.4480 11.8337 11.8704 12.4162 12.4727 12.7924 12.9413 13.2308 13.3947 13.5394 13.6996 14.2257 14.3134 14.7700 14.8918 15.4245 15.5038 16.8050 16.8509 17.6020 17.7257 17.8551 17.9501 18.3410 18.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3090 0.4665 ( 4186 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8911 -29.8909 -29.8830 -29.8828 -20.2227 -20.2224 -20.2146 -20.2142 -20.1275 -20.1271 -20.1016 -20.1015 1.6197 1.6226 2.2802 2.2874 4.0708 4.0967 4.5780 4.6092 8.7635 8.7925 9.5663 9.5973 10.6000 10.6388 11.2398 11.3285 11.7120 11.7644 11.8030 11.8969 12.4834 12.5452 12.6751 12.7392 13.1508 13.2994 13.5853 13.6922 14.0443 14.1211 14.4109 14.5172 16.4715 16.5798 17.0081 17.0496 17.6376 17.7260 17.9447 18.0431 18.4421 18.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0709 0.0000 ( 4187 PWs) bands (ev): -58.4420 -58.4420 -58.4354 -58.4354 -29.8949 -29.8949 -29.8680 -29.8679 -20.2066 -20.2065 -20.1702 -20.1700 -20.1551 -20.1545 -20.0834 -20.0831 0.4326 0.4356 2.3300 2.3426 5.1771 5.2416 5.7700 5.8393 8.0927 8.1557 8.8274 8.8414 9.4727 9.5773 10.9181 10.9200 11.7492 11.8784 12.7509 12.8281 12.8859 12.9672 13.0065 13.1184 13.3270 13.3614 13.6946 13.7137 14.5637 14.6948 14.8011 14.8624 15.6965 15.7593 15.9089 15.9227 16.2970 16.4435 17.8985 17.8998 18.1120 18.1904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0709 0.2333 ( 4196 PWs) bands (ev): -58.4413 -58.4413 -58.4360 -58.4360 -29.8924 -29.8924 -29.8706 -29.8706 -20.2074 -20.2074 -20.1784 -20.1783 -20.1426 -20.1422 -20.0877 -20.0874 0.6686 0.6704 2.4045 2.4114 4.5184 4.5360 5.4590 5.5020 8.1007 8.1290 9.3195 9.3367 9.9047 9.9338 10.8835 10.8986 12.0576 12.1539 12.4805 12.4898 12.6907 12.7101 12.7848 12.8281 13.6094 13.6651 13.8466 13.8871 14.5266 14.7109 15.0391 15.0585 15.9821 16.0423 16.0962 16.1721 16.7161 16.8083 18.0000 18.0433 18.2268 18.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0709 0.4665 ( 4198 PWs) bands (ev): -58.4397 -58.4397 -58.4377 -58.4377 -29.8858 -29.8858 -29.8774 -29.8774 -20.2038 -20.2037 -20.1924 -20.1923 -20.1207 -20.1205 -20.1007 -20.1005 1.3264 1.3276 2.1530 2.1547 4.0559 4.0697 4.6563 4.6788 8.3307 8.3318 9.0631 9.0777 10.7954 10.8212 11.5590 11.5622 12.2237 12.2262 12.2950 12.3003 12.4023 12.5003 12.7527 12.7910 13.4603 13.6005 14.1911 14.2652 14.5202 14.5357 15.0091 15.0165 16.2689 16.3051 16.6694 16.7432 17.1854 17.2625 18.4227 18.4484 18.5362 18.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1672-0.0000 ( 4177 PWs) bands (ev): -58.4406 -58.4406 -58.4340 -58.4340 -29.9004 -29.9000 -29.8734 -29.8733 -20.2180 -20.2167 -20.1924 -20.1862 -20.1830 -20.1772 -20.0765 -20.0762 0.5230 0.5268 2.6957 2.7073 5.2016 5.2552 5.8095 5.8697 8.2734 8.3396 9.1254 9.1602 9.6647 9.7147 10.6381 10.6781 11.4096 11.4755 11.8843 11.8930 12.0394 12.1377 12.7143 12.8339 13.1461 13.3022 13.6374 13.8692 14.5088 14.5696 14.9509 15.1868 15.6685 15.7293 16.3875 16.4331 17.0962 17.3233 17.8233 17.9897 18.0521 18.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1672 0.2333 ( 4176 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8978 -29.8975 -29.8760 -29.8759 -20.2206 -20.2196 -20.2030 -20.2020 -20.1588 -20.1579 -20.0832 -20.0830 0.7502 0.7524 2.6730 2.6787 4.7422 4.7691 5.5922 5.6438 8.1724 8.2266 9.4184 9.4375 9.7126 9.7291 10.8556 10.9332 11.5524 11.5765 11.8366 11.9097 12.4178 12.5381 12.7861 12.9045 13.3362 13.3951 13.5391 13.6273 14.4158 14.5076 14.8179 15.0368 15.7737 15.8762 16.4640 16.5399 17.5162 17.6709 17.8596 18.0418 18.3151 18.3932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1672 0.4665 ( 4196 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8913 -29.8910 -29.8829 -29.8827 -20.2217 -20.2213 -20.2134 -20.2131 -20.1291 -20.1288 -20.1020 -20.1018 1.3829 1.3851 2.2127 2.2196 4.5108 4.5436 5.0295 5.0731 8.1434 8.1876 8.7723 8.8094 10.7262 10.7590 11.3126 11.4018 11.7711 11.7978 11.8878 12.0044 12.4899 12.5782 12.8203 12.8902 13.5222 13.6699 13.7780 13.9046 14.2066 14.3134 14.6502 14.7921 16.2624 16.3718 16.8063 16.8726 17.4594 17.5347 17.6149 17.6899 18.5676 18.6142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6080-0.0000 ( 4196 PWs) bands (ev): -58.4337 -58.4337 -58.4272 -58.4272 -29.9253 -29.9250 -29.9009 -29.9008 -20.3486 -20.3464 -20.3361 -20.3347 -20.1574 -20.1572 -20.0497 -20.0496 1.9695 1.9804 3.4135 3.4179 5.5288 5.5593 5.8342 5.8614 7.9874 8.0076 9.1324 9.1498 9.3344 9.4204 10.2377 10.3165 10.6486 10.7461 11.0823 11.2243 11.6546 11.6956 11.9877 12.0463 12.2444 12.3823 12.8129 12.9704 13.8982 13.9606 15.5925 15.6161 16.7547 16.8816 17.0608 17.1847 17.6232 17.6548 18.2914 18.3374 18.4926 18.5728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.6080 0.2333 ( 4194 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9231 -29.9227 -29.9032 -29.9031 -20.3493 -20.3473 -20.3393 -20.3380 -20.1449 -20.1447 -20.0585 -20.0584 2.0784 2.0866 3.2202 3.2293 5.4726 5.5084 5.9993 6.0220 8.2022 8.2195 8.7303 8.7946 9.6732 9.7493 10.0116 10.0268 10.7143 10.8891 11.3708 11.4216 11.5996 11.6763 12.0242 12.0688 12.3639 12.3965 12.5540 12.6213 14.0628 14.1118 15.2034 15.2846 16.6046 16.7526 17.3779 17.5210 17.6766 17.7809 17.8301 18.0188 18.2490 18.3396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.6080 0.4665 ( 4193 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9167 -29.9094 -29.9092 -20.3499 -20.3487 -20.3443 -20.3434 -20.1152 -20.1151 -20.0827 -20.0826 2.3794 2.3809 2.7991 2.8068 5.6371 5.6618 5.9514 5.9658 8.5143 8.6144 8.7514 8.8055 9.4323 9.5377 9.8193 9.9519 10.9016 11.0543 11.3028 11.3482 11.8059 11.8666 11.9416 12.0103 12.3315 12.4434 12.6248 12.7166 14.2056 14.2951 14.5589 14.6659 16.6909 16.7936 17.0319 17.1723 17.3105 17.3807 17.5876 17.7209 18.5195 18.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.8461-0.0000 ( 4208 PWs) bands (ev): -58.4323 -58.4323 -58.4259 -58.4259 -29.9304 -29.9303 -29.9067 -29.9066 -20.3752 -20.3747 -20.3657 -20.3653 -20.1503 -20.1502 -20.0445 -20.0444 2.5758 2.5860 3.3968 3.4039 5.4917 5.5055 5.8676 5.8754 7.5457 7.5612 8.6898 8.7207 9.5743 9.6003 9.8492 9.8746 11.0865 11.1110 11.2837 11.4287 11.5595 11.6507 11.8472 12.0962 12.1925 12.3675 12.7758 12.9429 13.6991 13.7892 15.6633 15.6919 16.7057 16.7762 17.6411 17.6934 18.0090 18.1521 18.2248 18.3421 18.4776 18.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3750 0.8461 0.2333 ( 4196 PWs) bands (ev): -58.4317 -58.4317 -58.4265 -58.4265 -29.9282 -29.9281 -29.9090 -29.9089 -20.3759 -20.3754 -20.3686 -20.3680 -20.1384 -20.1382 -20.0533 -20.0532 2.5932 2.6033 3.2303 3.2348 5.6237 5.6649 5.9540 5.9717 7.8438 7.8991 8.7659 8.8598 9.4088 9.4444 9.8398 9.9282 10.4308 10.4896 11.3093 11.3416 11.7252 11.7591 12.1257 12.1500 12.3808 12.4538 12.6522 12.7256 13.8069 13.8466 15.3642 15.3966 16.8681 16.9351 17.3838 17.4447 17.8601 17.9955 18.1379 18.2387 18.3803 18.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.8461 0.4665 ( 4207 PWs) bands (ev): -58.4301 -58.4301 -58.4281 -58.4281 -29.9223 -29.9222 -29.9150 -29.9148 -20.3764 -20.3757 -20.3737 -20.3729 -20.1095 -20.1094 -20.0774 -20.0773 2.6878 2.6954 2.9179 2.9215 5.9266 5.9884 6.0877 6.1320 8.2848 8.4391 8.6811 8.7494 9.1817 9.2348 9.6462 9.7026 10.7182 10.7920 11.3453 11.3928 11.6064 11.6755 11.8417 11.9286 12.1491 12.2622 12.4182 12.4958 14.1068 14.1593 14.6793 14.7067 16.8257 16.8800 17.3430 17.4096 17.8334 17.9974 18.1424 18.2500 18.4547 18.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.0842-0.0000 ( 4193 PWs) bands (ev): -58.4337 -58.4337 -58.4273 -58.4273 -29.9250 -29.9248 -29.9012 -29.9010 -20.3476 -20.3462 -20.3372 -20.3350 -20.1559 -20.1553 -20.0515 -20.0514 2.4085 2.4112 2.8376 2.8431 5.6794 5.6973 5.9268 5.9506 8.0247 8.0332 8.6751 8.7060 9.5399 9.5801 9.6616 9.6946 10.5085 10.6019 11.6402 11.6663 11.7660 11.8103 12.0552 12.1141 12.7299 12.8630 13.1488 13.3800 13.4274 13.5551 15.2593 15.3311 16.5062 16.6591 16.9512 17.0087 18.1002 18.3556 18.4325 18.5344 18.6882 18.8682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0842 0.2333 ( 4205 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9228 -29.9226 -29.9035 -29.9033 -20.3488 -20.3472 -20.3404 -20.3383 -20.1436 -20.1431 -20.0598 -20.0598 2.4680 2.4706 2.8307 2.8323 5.5739 5.6171 5.7303 5.7607 8.2111 8.2593 8.9846 9.0416 9.4493 9.4894 9.8501 9.8887 10.7901 10.8277 11.1382 11.2102 11.8737 11.9656 12.1190 12.1515 12.5101 12.5709 12.9899 13.0306 13.6726 13.7138 14.9460 14.9938 16.6214 16.7176 17.0165 17.1067 17.9566 18.0588 18.3891 18.4354 18.5809 18.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.0842 0.4665 ( 4216 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9167 -29.9095 -29.9093 -20.3499 -20.3486 -20.3454 -20.3438 -20.1146 -20.1142 -20.0830 -20.0829 2.6084 2.6178 2.7616 2.7716 5.4098 5.4530 5.5179 5.5582 8.5909 8.6783 9.1955 9.2692 9.4926 9.5014 10.1913 10.2158 10.8026 10.8679 11.3810 11.4630 11.7301 11.7607 12.0185 12.1118 12.2079 12.2891 12.4595 12.5072 13.8994 13.9572 14.3764 14.4451 16.9280 17.0537 17.1586 17.4045 17.5245 17.6164 17.9706 18.1702 18.5639 18.6935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.3223-0.0000 ( 4209 PWs) bands (ev): -58.4371 -58.4371 -58.4307 -58.4307 -29.9124 -29.9120 -29.8877 -29.8874 -20.2801 -20.2781 -20.2651 -20.2622 -20.1702 -20.1690 -20.0665 -20.0664 1.8536 1.8591 2.0681 2.0753 5.8134 5.8229 5.8523 5.8820 8.2989 8.3619 8.7870 8.8169 9.5223 9.5558 10.5882 10.6516 10.7082 10.7514 11.3188 11.4810 11.9783 12.0740 12.3153 12.3399 13.1955 13.3774 13.4823 13.5656 13.8755 13.8845 14.4108 14.5120 15.9997 16.1599 16.7099 16.7853 17.8452 18.0636 18.3587 18.3874 18.5708 18.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.3223 0.2333 ( 4204 PWs) bands (ev): -58.4365 -58.4365 -58.4313 -58.4313 -29.9101 -29.9098 -29.8900 -29.8898 -20.2821 -20.2801 -20.2706 -20.2679 -20.1556 -20.1547 -20.0739 -20.0738 2.0032 2.0048 2.1904 2.1933 5.3058 5.3238 5.3581 5.3615 8.8917 8.9282 9.0871 9.1262 9.7029 9.7244 10.9316 11.0027 11.1170 11.1982 11.2832 11.4256 11.6874 11.7247 11.9959 12.0393 12.9497 13.0258 13.3190 13.3731 13.6495 13.6858 14.6396 14.6929 15.8413 15.9385 17.0490 17.0715 18.3147 18.3797 18.4984 18.5654 18.9264 18.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.3223 0.4665 ( 4194 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9040 -29.9037 -29.8962 -29.8959 -20.2844 -20.2832 -20.2776 -20.2761 -20.1251 -20.1246 -20.0949 -20.0947 2.3227 2.3302 2.4196 2.4270 4.6014 4.6093 4.6533 4.6669 9.6294 9.6819 9.7997 9.8242 10.2172 10.2440 10.6498 10.6651 11.0463 11.0626 11.1343 11.2013 11.8827 11.8842 12.1212 12.1751 12.7277 12.7800 12.9288 12.9315 13.8200 13.8896 14.1753 14.2654 16.6402 16.6450 17.1738 17.1942 17.7235 17.7956 18.0397 18.1558 18.8625 19.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3445 0.0000 ( 4205 PWs) bands (ev): -58.4405 -58.4405 -58.4340 -58.4340 -29.8998 -29.8995 -29.8741 -29.8739 -20.2162 -20.2156 -20.1929 -20.1878 -20.1793 -20.1745 -20.0808 -20.0807 1.1801 1.1862 1.7334 1.7415 5.5760 5.6259 5.7599 5.8038 8.1605 8.1985 8.3810 8.4052 10.1864 10.2238 11.1250 11.1463 11.3640 11.4146 11.7731 11.8276 12.6359 12.8052 12.8851 12.9713 13.4282 13.5268 13.6878 13.7232 14.1128 14.2401 14.2957 14.4160 15.1732 15.4504 16.9945 17.1050 17.1296 17.1871 17.4594 17.5452 18.2833 18.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3445 0.2333 ( 4177 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8974 -29.8971 -29.8765 -29.8764 -20.2205 -20.2200 -20.2038 -20.2025 -20.1560 -20.1548 -20.0859 -20.0858 1.3891 1.3928 1.8991 1.9038 4.8438 4.8722 5.1438 5.1790 8.5916 8.6267 9.1278 9.1527 10.6704 10.7215 11.0902 11.1446 11.4412 11.4757 11.8713 11.9236 12.1300 12.1989 12.5871 12.6471 13.3268 13.3462 13.7293 13.8168 14.0650 14.1679 14.5552 14.5738 15.3364 15.4649 17.1956 17.2181 17.5887 17.6501 17.7388 17.7876 18.3817 18.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3445 0.4665 ( 4183 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8911 -29.8908 -29.8831 -29.8829 -20.2234 -20.2231 -20.2154 -20.2149 -20.1263 -20.1259 -20.1014 -20.1013 1.9181 1.9222 2.2064 2.2124 3.9272 3.9507 4.1507 4.1757 9.3574 9.3757 10.0583 10.0876 10.6063 10.6184 11.2252 11.2692 11.6130 11.6427 11.8211 11.8658 12.1691 12.2131 12.2953 12.4057 13.1925 13.2207 13.5694 13.6325 14.0096 14.0798 14.1925 14.2736 16.6178 16.6693 17.2348 17.2546 17.8519 17.9084 17.9601 18.0177 18.5342 18.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1063 0.0000 ( 4207 PWs) bands (ev): -58.4420 -58.4420 -58.4354 -58.4354 -29.8946 -29.8946 -29.8684 -29.8683 -20.2051 -20.2050 -20.1686 -20.1684 -20.1561 -20.1555 -20.0859 -20.0857 0.7773 0.7820 1.8131 1.8229 5.3744 5.4335 5.7342 5.7965 8.0355 8.0806 8.4218 8.4343 9.8213 9.8822 11.3828 11.4222 11.8295 11.9090 12.4788 12.5371 12.8419 12.9328 12.9930 13.0818 13.6022 13.6527 13.7406 13.7870 14.5663 14.6409 14.6626 14.8279 15.3398 15.4419 15.9494 16.0725 16.3500 16.3527 17.7805 17.8352 18.1500 18.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.8424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1063 0.2333 ( 4179 PWs) bands (ev): -58.4413 -58.4413 -58.4360 -58.4360 -29.8921 -29.8921 -29.8709 -29.8708 -20.2071 -20.2071 -20.1784 -20.1783 -20.1418 -20.1414 -20.0890 -20.0888 1.0059 1.0087 1.9755 1.9813 4.5852 4.6075 5.1903 5.2276 8.3495 8.3694 9.1634 9.1777 10.4057 10.4810 10.9881 11.0877 12.0118 12.0325 12.5429 12.5432 12.6199 12.6302 12.7819 12.7845 13.3916 13.4409 13.8283 13.8718 14.4907 14.5884 14.7542 14.7696 16.0301 16.0604 16.2558 16.3335 16.6796 16.6905 17.9370 17.9932 18.1907 18.2284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1063 0.4665 ( 4194 PWs) bands (ev): -58.4397 -58.4397 -58.4377 -58.4377 -29.8857 -29.8857 -29.8776 -29.8776 -20.2050 -20.2049 -20.1936 -20.1936 -20.1191 -20.1190 -20.1000 -20.0999 1.6223 1.6239 2.1781 2.1783 3.7149 3.7298 4.1627 4.1823 8.9510 8.9588 9.7914 9.8014 10.6222 10.6480 11.4047 11.4080 12.1609 12.1792 12.3488 12.3528 12.4158 12.4331 12.5907 12.6343 13.3619 13.4512 14.0187 14.0556 14.2683 14.2792 14.6658 14.6682 16.3469 16.3940 16.6323 16.6616 17.4064 17.4611 18.3755 18.4429 18.5392 18.5524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1318-0.0000 ( 4187 PWs) bands (ev): -58.4405 -58.4405 -58.4340 -58.4340 -29.9000 -29.8997 -29.8738 -29.8736 -20.2170 -20.2160 -20.1926 -20.1871 -20.1809 -20.1757 -20.0790 -20.0787 0.8005 0.8055 2.2329 2.2438 5.3797 5.4348 5.8016 5.8619 8.1762 8.2233 8.8371 8.8484 9.7514 9.8090 11.0746 11.0894 11.2696 11.3114 11.9163 11.9486 12.4867 12.5553 12.6064 12.7414 13.3306 13.4211 13.6579 13.7994 14.3894 14.4762 14.8749 14.9691 15.0976 15.3334 16.7647 16.8086 17.0155 17.2138 17.6623 17.7211 18.1740 18.2982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1318 0.2333 ( 4185 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8976 -29.8973 -29.8763 -29.8762 -20.2206 -20.2198 -20.2034 -20.2022 -20.1572 -20.1561 -20.0848 -20.0846 1.0206 1.0235 2.3367 2.3426 4.6774 4.7017 5.4478 5.4929 8.3054 8.3456 9.4022 9.4254 10.3165 10.3626 10.7832 10.8441 11.4116 11.4480 11.8337 11.8704 12.4162 12.4727 12.7924 12.9413 13.2308 13.3947 13.5394 13.6996 14.2257 14.3134 14.7700 14.8918 15.4245 15.5038 16.8050 16.8509 17.6020 17.7257 17.8551 17.9501 18.3410 18.4497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9504 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1318 0.4665 ( 4186 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8911 -29.8909 -29.8830 -29.8828 -20.2227 -20.2224 -20.2146 -20.2142 -20.1275 -20.1271 -20.1016 -20.1015 1.6197 1.6226 2.2802 2.2874 4.0708 4.0967 4.5780 4.6092 8.7635 8.7925 9.5663 9.5973 10.6000 10.6388 11.2398 11.3285 11.7120 11.7644 11.8030 11.8969 12.4834 12.5452 12.6751 12.7392 13.1508 13.2994 13.5853 13.6922 14.0443 14.1211 14.4109 14.5172 16.4715 16.5798 17.0081 17.0496 17.6376 17.7260 17.9447 18.0431 18.4421 18.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3699-0.0000 ( 4188 PWs) bands (ev): -58.4371 -58.4371 -58.4306 -58.4306 -29.9127 -29.9123 -29.8872 -29.8870 -20.2811 -20.2786 -20.2637 -20.2614 -20.1724 -20.1715 -20.0640 -20.0638 1.2412 1.2484 2.8658 2.8732 5.5048 5.5368 5.8561 5.9028 8.5011 8.5057 9.3494 9.3624 9.7494 9.7748 10.1264 10.1628 10.7355 10.7663 10.9963 11.0498 11.8978 11.9671 12.1267 12.2553 12.8784 12.8944 13.3346 13.5469 14.0860 14.1696 15.1607 15.2329 15.9573 15.9841 17.1656 17.2531 17.3180 17.4059 18.2147 18.3775 18.6163 18.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3699 0.2333 ( 4191 PWs) bands (ev): -58.4365 -58.4365 -58.4312 -58.4312 -29.9103 -29.9099 -29.8897 -29.8895 -20.2826 -20.2803 -20.2693 -20.2672 -20.1576 -20.1569 -20.0721 -20.0720 1.4249 1.4295 2.8337 2.8386 5.0700 5.1053 5.7770 5.8226 8.3972 8.4237 9.4811 9.5229 9.8859 9.9332 10.3955 10.4935 10.7653 10.8113 11.2600 11.3271 12.0763 12.1439 12.2919 12.3492 12.7382 12.8006 12.9869 13.1805 14.1278 14.1788 14.8161 14.9669 15.7661 15.8298 17.0995 17.2273 17.8748 17.9214 18.1918 18.2889 18.5093 18.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3699 0.4665 ( 4196 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9041 -29.9038 -29.8961 -29.8958 -20.2841 -20.2829 -20.2764 -20.2753 -20.1263 -20.1260 -20.0946 -20.0945 1.9200 1.9233 2.5171 2.5278 4.8467 4.8894 5.2523 5.2968 8.6759 8.7090 9.3025 9.3248 10.0411 10.1136 10.3246 10.3879 11.3794 11.4825 11.8276 11.8812 12.0997 12.2093 12.3143 12.4117 12.7798 12.8623 12.9454 13.0440 13.9162 14.0037 14.3377 14.4621 16.1786 16.2763 16.9305 17.0369 17.5658 17.6765 17.9193 17.9675 18.3960 18.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.8106 0.0000 ( 4202 PWs) bands (ev): -58.4323 -58.4323 -58.4259 -58.4259 -29.9304 -29.9304 -29.9066 -29.9066 -20.3749 -20.3749 -20.3655 -20.3655 -20.1503 -20.1503 -20.0444 -20.0444 2.5855 2.5855 3.3847 3.3847 5.5778 5.5778 5.8506 5.8506 7.3813 7.3813 8.8002 8.8002 9.5820 9.5820 10.0556 10.0556 11.0631 11.0631 11.3411 11.3411 11.5020 11.5020 11.8507 11.8507 12.4423 12.4423 12.7194 12.7194 13.8247 13.8247 15.7111 15.7111 16.5484 16.5484 17.7228 17.7228 18.1654 18.1654 18.3859 18.3859 18.6600 18.6600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.8106 0.2333 ( 4196 PWs) bands (ev): -58.4317 -58.4317 -58.4265 -58.4265 -29.9282 -29.9281 -29.9089 -29.9088 -20.3760 -20.3753 -20.3685 -20.3680 -20.1383 -20.1382 -20.0533 -20.0532 2.6008 2.6030 3.2214 3.2251 5.6821 5.7413 5.9087 5.9325 7.7885 7.8048 8.7011 8.8160 9.6075 9.6236 9.7430 9.7612 10.6392 10.6883 11.3255 11.4148 11.6177 11.6926 12.0308 12.0956 12.3424 12.4285 12.5238 12.6180 13.9285 13.9451 15.4083 15.4198 16.7405 16.7870 17.5053 17.5322 17.9345 17.9437 18.1907 18.2184 18.3885 18.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8106 0.4665 ( 4214 PWs) bands (ev): -58.4301 -58.4301 -58.4281 -58.4281 -29.9224 -29.9222 -29.9150 -29.9148 -20.3765 -20.3755 -20.3738 -20.3728 -20.1095 -20.1094 -20.0774 -20.0773 2.6934 2.6934 2.9155 2.9188 5.9468 6.0361 6.0439 6.1069 8.4852 8.5253 8.5912 8.6892 9.1002 9.1314 9.5204 9.5489 11.0614 11.1012 11.2661 11.3421 11.6669 11.6987 11.9949 12.0047 12.0987 12.1847 12.2047 12.2464 14.2323 14.2392 14.7200 14.7282 16.6654 16.7565 17.0990 17.1813 17.7181 17.9031 18.1636 18.2764 18.4424 18.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5725 0.0000 ( 4194 PWs) bands (ev): -58.4337 -58.4337 -58.4272 -58.4272 -29.9251 -29.9249 -29.9011 -29.9009 -20.3480 -20.3462 -20.3367 -20.3349 -20.1565 -20.1561 -20.0507 -20.0506 2.1636 2.1718 3.1338 3.1356 5.6433 5.6848 5.8728 5.9064 7.8863 7.8987 8.9190 8.9503 9.4440 9.5069 9.9645 9.9793 10.7126 10.7946 11.2497 11.3274 11.6841 11.7055 12.0644 12.2284 12.5427 12.6667 12.9402 13.0635 13.6789 13.7332 15.4226 15.4746 16.5071 16.6567 16.9679 17.0746 18.0690 18.1925 18.4879 18.7202 18.8338 18.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9566 0.3255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5725 0.2333 ( 4200 PWs) bands (ev): -58.4331 -58.4331 -58.4279 -58.4279 -29.9229 -29.9226 -29.9034 -29.9032 -20.3490 -20.3472 -20.3400 -20.3381 -20.1441 -20.1437 -20.0593 -20.0592 2.2544 2.2594 3.0437 3.0510 5.4940 5.5399 5.8892 5.9124 8.2056 8.2275 8.7128 8.7851 9.6485 9.7239 10.1062 10.1745 10.5196 10.5716 11.4065 11.5032 11.8271 11.8990 12.0577 12.1457 12.2946 12.4707 12.5706 12.7186 13.9307 13.9955 15.0262 15.1148 16.5447 16.6789 17.3394 17.4519 17.7071 17.8767 18.1502 18.2942 18.3899 18.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5725 0.4665 ( 4212 PWs) bands (ev): -58.4315 -58.4315 -58.4295 -58.4295 -29.9170 -29.9167 -29.9095 -29.9092 -20.3499 -20.3487 -20.3450 -20.3437 -20.1148 -20.1146 -20.0829 -20.0828 2.4924 2.4966 2.7962 2.8069 5.4775 5.5208 5.7111 5.7412 8.6690 8.7194 9.0035 9.0833 9.3381 9.4189 9.8733 9.9297 11.0719 11.1487 11.5594 11.6169 11.8115 11.8268 11.9065 12.0076 12.1873 12.2429 12.4276 12.4917 14.0382 14.1206 14.4399 14.5250 16.7790 16.8478 17.1128 17.2837 17.5506 17.6160 17.6924 17.7709 18.4529 18.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3344 0.0000 ( 4200 PWs) bands (ev): -58.4371 -58.4371 -58.4306 -58.4306 -29.9125 -29.9121 -29.8875 -29.8873 -20.2804 -20.2783 -20.2647 -20.2619 -20.1709 -20.1697 -20.0658 -20.0656 1.5455 1.5528 2.4268 2.4346 5.7012 5.7175 5.8710 5.9110 8.3365 8.3698 8.9822 8.9974 9.5840 9.6192 10.3766 10.4260 10.6986 10.7669 11.5725 11.6561 11.7159 11.7773 12.2067 12.2924 13.1360 13.2099 13.4699 13.7092 13.8012 13.9393 14.6623 14.7447 15.9547 16.0661 16.8974 16.9583 17.7378 17.9360 18.3224 18.3872 18.5448 18.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3344 0.2333 ( 4204 PWs) bands (ev): -58.4365 -58.4365 -58.4313 -58.4313 -29.9102 -29.9098 -29.8900 -29.8897 -20.2823 -20.2802 -20.2702 -20.2677 -20.1562 -20.1554 -20.0734 -20.0733 1.7139 1.7182 2.5013 2.5052 5.1221 5.1535 5.5796 5.6169 8.6268 8.6481 9.3214 9.3566 9.7912 9.8224 10.7832 10.8396 10.9750 10.9852 11.2562 11.3070 11.7170 11.8158 12.2570 12.3716 12.8708 12.9602 13.1311 13.2479 13.8071 13.8724 14.6796 14.7650 15.7978 15.8712 17.1835 17.2422 18.0000 18.1217 18.4230 18.5285 18.7624 18.8679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3344 0.4665 ( 4197 PWs) bands (ev): -58.4349 -58.4349 -58.4329 -58.4329 -29.9040 -29.9037 -29.8962 -29.8959 -20.2844 -20.2831 -20.2773 -20.2759 -20.1254 -20.1250 -20.0948 -20.0946 2.1390 2.1447 2.5111 2.5221 4.5954 4.6332 4.8781 4.9146 9.2842 9.3011 9.8510 9.9241 10.0090 10.0236 10.3653 10.3887 11.1133 11.1785 11.6922 11.7624 11.9331 11.9826 12.1707 12.2347 12.7107 12.7855 12.8769 12.9293 13.7996 13.8851 14.2134 14.3282 16.4580 16.5299 17.1321 17.2304 17.7664 17.8525 17.9380 18.0415 18.5493 18.7204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0963 0.0000 ( 4205 PWs) bands (ev): -58.4405 -58.4405 -58.4340 -58.4340 -29.8998 -29.8995 -29.8741 -29.8739 -20.2162 -20.2156 -20.1929 -20.1878 -20.1793 -20.1745 -20.0808 -20.0807 1.1801 1.1862 1.7334 1.7415 5.5760 5.6259 5.7599 5.8038 8.1605 8.1985 8.3810 8.4052 10.1864 10.2238 11.1250 11.1463 11.3640 11.4146 11.7731 11.8276 12.6359 12.8052 12.8851 12.9713 13.4282 13.5268 13.6878 13.7232 14.1128 14.2401 14.2957 14.4160 15.1732 15.4504 16.9945 17.1050 17.1296 17.1871 17.4594 17.5452 18.2833 18.3960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0963 0.2333 ( 4177 PWs) bands (ev): -58.4399 -58.4399 -58.4346 -58.4346 -29.8974 -29.8971 -29.8765 -29.8764 -20.2205 -20.2200 -20.2038 -20.2025 -20.1560 -20.1548 -20.0859 -20.0858 1.3891 1.3928 1.8991 1.9038 4.8438 4.8722 5.1438 5.1790 8.5916 8.6267 9.1278 9.1527 10.6704 10.7215 11.0902 11.1446 11.4412 11.4757 11.8713 11.9236 12.1300 12.1989 12.5871 12.6471 13.3268 13.3462 13.7293 13.8168 14.0650 14.1679 14.5552 14.5738 15.3364 15.4649 17.1956 17.2181 17.5887 17.6501 17.7388 17.7876 18.3817 18.5027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.4965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0963 0.4665 ( 4183 PWs) bands (ev): -58.4383 -58.4383 -58.4363 -58.4363 -29.8911 -29.8908 -29.8831 -29.8829 -20.2234 -20.2231 -20.2154 -20.2149 -20.1263 -20.1259 -20.1014 -20.1013 1.9181 1.9222 2.2064 2.2124 3.9272 3.9507 4.1507 4.1757 9.3574 9.3757 10.0583 10.0876 10.6063 10.6184 11.2252 11.2692 11.6130 11.6427 11.8211 11.8658 12.1691 12.2131 12.2953 12.4057 13.1925 13.2207 13.5694 13.6325 14.0096 14.0798 14.1925 14.2736 16.6178 16.6693 17.2348 17.2546 17.8519 17.9084 17.9601 18.0177 18.5342 18.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.7631 0.0000 ( 4190 PWs) bands (ev): -58.4420 -58.4420 -58.4354 -58.4354 -29.8944 -29.8944 -29.8685 -29.8685 -20.2044 -20.2044 -20.1677 -20.1677 -20.1563 -20.1563 -20.0869 -20.0869 1.1198 1.1198 1.4103 1.4103 5.5392 5.5392 5.7077 5.7077 8.0328 8.0328 8.2203 8.2203 10.0624 10.0624 11.8078 11.8078 11.8366 11.8366 12.1751 12.1751 12.8833 12.8833 13.0272 13.0272 13.7305 13.7305 13.9824 13.9824 14.2681 14.2681 14.7065 14.7065 15.3675 15.3675 15.9818 15.9818 16.5064 16.5064 17.6782 17.6782 18.2410 18.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.7631 0.2333 ( 4176 PWs) bands (ev): -58.4413 -58.4413 -58.4360 -58.4360 -29.8920 -29.8920 -29.8710 -29.8710 -20.2069 -20.2069 -20.1784 -20.1784 -20.1412 -20.1412 -20.0895 -20.0895 1.3441 1.3441 1.5954 1.5954 4.8417 4.8417 4.8867 4.8867 8.5806 8.5806 8.9591 8.9591 10.6173 10.6173 11.3829 11.3829 11.8348 11.8348 12.4637 12.4637 12.6800 12.6800 12.7716 12.7716 13.2746 13.2746 13.9250 13.9250 14.4190 14.4190 14.5873 14.5873 16.0898 16.0898 16.4825 16.4825 16.5988 16.5988 17.8378 17.8378 18.2718 18.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.7631 0.4665 ( 4202 PWs) bands (ev): -58.4397 -58.4397 -58.4377 -58.4377 -29.8857 -29.8857 -29.8776 -29.8776 -20.2054 -20.2054 -20.1942 -20.1942 -20.1184 -20.1184 -20.0997 -20.0997 1.9014 1.9014 2.0257 2.0257 3.7765 3.7765 3.8053 3.8053 9.3038 9.3038 10.0074 10.0074 10.7342 10.7342 11.1929 11.1929 12.0233 12.0233 12.4049 12.4049 12.4390 12.4390 12.5427 12.5427 13.3942 13.3942 13.9634 13.9634 14.1747 14.1747 14.5151 14.5151 16.4756 16.4756 16.5344 16.5344 17.5433 17.5434 18.3687 18.3687 18.4940 18.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.4647 ev ! total energy = -372.89149331 Ry Harris-Foulkes estimate = -372.89149330 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.97342452 Ry hartree contribution = 58.01307109 Ry xc contribution = -98.40217950 Ry ewald contribution = -266.52889911 Ry smearing contrib. (-TS) = -0.00006127 Ry convergence has been achieved in 61 iterations Writing output data file P2W.save init_run : 9.31s CPU 9.59s WALL ( 1 calls) electrons : 1089.97s CPU 1097.28s WALL ( 1 calls) Called by init_run: wfcinit : 8.81s CPU 9.00s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 895.42s CPU 900.97s WALL ( 62 calls) sum_band : 187.10s CPU 188.65s WALL ( 62 calls) v_of_rho : 0.53s CPU 0.54s WALL ( 62 calls) v_h : 0.04s CPU 0.04s WALL ( 62 calls) v_xc : 0.49s CPU 0.50s WALL ( 62 calls) newd : 6.36s CPU 6.36s WALL ( 62 calls) mix_rho : 0.38s CPU 0.38s WALL ( 62 calls) Called by c_bands: init_us_2 : 0.82s CPU 1.67s WALL ( 12750 calls) cegterg : 864.87s CPU 869.93s WALL ( 6324 calls) Called by sum_band: sum_band:bec : 7.51s CPU 9.76s WALL ( 6324 calls) addusdens : 2.68s CPU 2.69s WALL ( 62 calls) Called by *egterg: h_psi : 703.33s CPU 712.20s WALL ( 15937 calls) s_psi : 29.62s CPU 29.79s WALL ( 15937 calls) g_psi : 0.82s CPU 0.95s WALL ( 9511 calls) cdiaghg : 78.91s CPU 78.09s WALL ( 15733 calls) cegterg:over : 18.22s CPU 16.32s WALL ( 9511 calls) cegterg:upda : 4.01s CPU 5.29s WALL ( 9511 calls) cegterg:last : 1.71s CPU 3.80s WALL ( 6324 calls) Called by h_psi: h_psi:vloc : 669.76s CPU 671.99s WALL ( 15937 calls) h_psi:vnl : 33.25s CPU 39.40s WALL ( 15937 calls) add_vuspsi : 15.38s CPU 19.87s WALL ( 15937 calls) General routines calbec : 26.43s CPU 27.75s WALL ( 22261 calls) fft : 1.18s CPU 1.12s WALL ( 1916 calls) ffts : 0.14s CPU 0.17s WALL ( 496 calls) fftw : 827.05s CPU 789.36s WALL ( 3871912 calls) interpolate : 0.45s CPU 0.45s WALL ( 496 calls) Parallel routines fft_scatter : 756.85s CPU 416.33s WALL ( 3874324 calls) PWSCF : 18m27.09s CPU 18m37.51s WALL This run was terminated on: 16:57:57 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=