Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 32 10 861 459 90 Max 49 33 11 864 476 94 Sum 1743 1163 395 31033 16799 3323 bravais-lattice index = 14 lattice parameter (alat) = 9.5634 a.u. unit-cell volume = 425.1757 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.563426 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.711946 celldm(5)= -0.711946 celldm(6)= 0.423891 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.423891 0.905713 0.000000 ) a(3) = ( -0.711946 -0.452857 0.536707 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.468019 0.931607 ) b(2) = ( 0.000000 1.104102 0.931607 ) b(3) = ( 0.000000 0.000000 1.863214 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 209 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.2070238), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.4140475), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.6210713), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.8280951), wk = 0.0045351 k( 6) = ( 0.0000000 0.1577289 0.1330867), wk = 0.0045351 k( 7) = ( 0.0000000 0.1577289 0.3401105), wk = 0.0045351 k( 8) = ( 0.0000000 0.1577289 0.5471343), wk = 0.0045351 k( 9) = ( 0.0000000 0.1577289 0.7541580), wk = 0.0045351 k( 10) = ( 0.0000000 0.1577289 0.9611818), wk = 0.0045351 k( 11) = ( 0.0000000 0.1577289 -0.6950084), wk = 0.0045351 k( 12) = ( 0.0000000 0.1577289 -0.4879846), wk = 0.0045351 k( 13) = ( 0.0000000 0.1577289 -0.2809608), wk = 0.0045351 k( 14) = ( 0.0000000 0.1577289 -0.0739371), wk = 0.0045351 k( 15) = ( 0.0000000 0.3154578 0.2661734), wk = 0.0045351 k( 16) = ( 0.0000000 0.3154578 0.4731972), wk = 0.0045351 k( 17) = ( 0.0000000 0.3154578 0.6802210), wk = 0.0045351 k( 18) = ( 0.0000000 0.3154578 0.8872447), wk = 0.0045351 k( 19) = ( 0.0000000 0.3154578 1.0942685), wk = 0.0045351 k( 20) = ( 0.0000000 0.3154578 -0.5619217), wk = 0.0045351 k( 21) = ( 0.0000000 0.3154578 -0.3548979), wk = 0.0045351 k( 22) = ( 0.0000000 0.3154578 -0.1478741), wk = 0.0045351 k( 23) = ( 0.0000000 0.3154578 0.0591496), wk = 0.0045351 k( 24) = ( 0.0000000 0.4731867 0.3992601), wk = 0.0045351 k( 25) = ( 0.0000000 0.4731867 0.6062839), wk = 0.0045351 k( 26) = ( 0.0000000 0.4731867 0.8133077), wk = 0.0045351 k( 27) = ( 0.0000000 0.4731867 1.0203314), wk = 0.0045351 k( 28) = ( 0.0000000 0.4731867 1.2273552), wk = 0.0045351 k( 29) = ( 0.0000000 0.4731867 -0.4288350), wk = 0.0045351 k( 30) = ( 0.0000000 0.4731867 -0.2218112), wk = 0.0045351 k( 31) = ( 0.0000000 0.4731867 -0.0147874), wk = 0.0045351 k( 32) = ( 0.0000000 0.4731867 0.1922364), wk = 0.0045351 k( 33) = ( 0.1428571 -0.0668599 0.1330867), wk = 0.0045351 k( 34) = ( 0.1428571 -0.0668599 0.3401105), wk = 0.0045351 k( 35) = ( 0.1428571 -0.0668599 0.5471343), wk = 0.0045351 k( 36) = ( 0.1428571 -0.0668599 0.7541580), wk = 0.0045351 k( 37) = ( 0.1428571 -0.0668599 0.9611818), wk = 0.0045351 k( 38) = ( 0.1428571 -0.0668599 -0.6950084), wk = 0.0045351 k( 39) = ( 0.1428571 -0.0668599 -0.4879846), wk = 0.0045351 k( 40) = ( 0.1428571 -0.0668599 -0.2809608), wk = 0.0045351 k( 41) = ( 0.1428571 -0.0668599 -0.0739371), wk = 0.0045351 k( 42) = ( 0.1428571 0.0908690 0.2661734), wk = 0.0045351 k( 43) = ( 0.1428571 0.0908690 0.4731972), wk = 0.0045351 k( 44) = ( 0.1428571 0.0908690 0.6802210), wk = 0.0045351 k( 45) = ( 0.1428571 0.0908690 0.8872447), wk = 0.0045351 k( 46) = ( 0.1428571 0.0908690 1.0942685), wk = 0.0045351 k( 47) = ( 0.1428571 0.0908690 -0.5619217), wk = 0.0045351 k( 48) = ( 0.1428571 0.0908690 -0.3548979), wk = 0.0045351 k( 49) = ( 0.1428571 0.0908690 -0.1478741), wk = 0.0045351 k( 50) = ( 0.1428571 0.0908690 0.0591496), wk = 0.0045351 k( 51) = ( 0.1428571 0.2485979 0.3992601), wk = 0.0045351 k( 52) = ( 0.1428571 0.2485979 0.6062839), wk = 0.0045351 k( 53) = ( 0.1428571 0.2485979 0.8133077), wk = 0.0045351 k( 54) = ( 0.1428571 0.2485979 1.0203314), wk = 0.0045351 k( 55) = ( 0.1428571 0.2485979 1.2273552), wk = 0.0045351 k( 56) = ( 0.1428571 0.2485979 -0.4288350), wk = 0.0045351 k( 57) = ( 0.1428571 0.2485979 -0.2218112), wk = 0.0045351 k( 58) = ( 0.1428571 0.2485979 -0.0147874), wk = 0.0045351 k( 59) = ( 0.1428571 0.2485979 0.1922364), wk = 0.0045351 k( 60) = ( 0.1428571 0.4063268 0.5323468), wk = 0.0045351 k( 61) = ( 0.1428571 0.4063268 0.7393706), wk = 0.0045351 k( 62) = ( 0.1428571 0.4063268 0.9463944), wk = 0.0045351 k( 63) = ( 0.1428571 0.4063268 1.1534182), wk = 0.0045351 k( 64) = ( 0.1428571 0.4063268 1.3604419), wk = 0.0045351 k( 65) = ( 0.1428571 0.4063268 -0.2957482), wk = 0.0045351 k( 66) = ( 0.1428571 0.4063268 -0.0887245), wk = 0.0045351 k( 67) = ( 0.1428571 0.4063268 0.1182993), wk = 0.0045351 k( 68) = ( 0.1428571 0.4063268 0.3253231), wk = 0.0045351 k( 69) = ( 0.1428571 -0.5400466 -0.2661734), wk = 0.0045351 k( 70) = ( 0.1428571 -0.5400466 -0.0591496), wk = 0.0045351 k( 71) = ( 0.1428571 -0.5400466 0.1478741), wk = 0.0045351 k( 72) = ( 0.1428571 -0.5400466 0.3548979), wk = 0.0045351 k( 73) = ( 0.1428571 -0.5400466 0.5619217), wk = 0.0045351 k( 74) = ( 0.1428571 -0.5400466 -1.0942685), wk = 0.0045351 k( 75) = ( 0.1428571 -0.5400466 -0.8872447), wk = 0.0045351 k( 76) = ( 0.1428571 -0.5400466 -0.6802210), wk = 0.0045351 k( 77) = ( 0.1428571 -0.5400466 -0.4731972), wk = 0.0045351 k( 78) = ( 0.1428571 -0.3823177 -0.1330867), wk = 0.0045351 k( 79) = ( 0.1428571 -0.3823177 0.0739371), wk = 0.0045351 k( 80) = ( 0.1428571 -0.3823177 0.2809608), wk = 0.0045351 k( 81) = ( 0.1428571 -0.3823177 0.4879846), wk = 0.0045351 k( 82) = ( 0.1428571 -0.3823177 0.6950084), wk = 0.0045351 k( 83) = ( 0.1428571 -0.3823177 -0.9611818), wk = 0.0045351 k( 84) = ( 0.1428571 -0.3823177 -0.7541580), wk = 0.0045351 k( 85) = ( 0.1428571 -0.3823177 -0.5471343), wk = 0.0045351 k( 86) = ( 0.1428571 -0.3823177 -0.3401105), wk = 0.0045351 k( 87) = ( 0.1428571 -0.2245888 -0.0000000), wk = 0.0045351 k( 88) = ( 0.1428571 -0.2245888 0.2070238), wk = 0.0090703 k( 89) = ( 0.1428571 -0.2245888 0.4140475), wk = 0.0090703 k( 90) = ( 0.1428571 -0.2245888 0.6210713), wk = 0.0090703 k( 91) = ( 0.1428571 -0.2245888 0.8280951), wk = 0.0090703 k( 92) = ( 0.2857143 -0.1337198 0.2661734), wk = 0.0045351 k( 93) = ( 0.2857143 -0.1337198 0.4731972), wk = 0.0045351 k( 94) = ( 0.2857143 -0.1337198 0.6802210), wk = 0.0045351 k( 95) = ( 0.2857143 -0.1337198 0.8872447), wk = 0.0045351 k( 96) = ( 0.2857143 -0.1337198 1.0942685), wk = 0.0045351 k( 97) = ( 0.2857143 -0.1337198 -0.5619217), wk = 0.0045351 k( 98) = ( 0.2857143 -0.1337198 -0.3548979), wk = 0.0045351 k( 99) = ( 0.2857143 -0.1337198 -0.1478741), wk = 0.0045351 k( 100) = ( 0.2857143 -0.1337198 0.0591496), wk = 0.0045351 k( 101) = ( 0.2857143 0.0240091 0.3992601), wk = 0.0045351 k( 102) = ( 0.2857143 0.0240091 0.6062839), wk = 0.0045351 k( 103) = ( 0.2857143 0.0240091 0.8133077), wk = 0.0045351 k( 104) = ( 0.2857143 0.0240091 1.0203314), wk = 0.0045351 k( 105) = ( 0.2857143 0.0240091 1.2273552), wk = 0.0045351 k( 106) = ( 0.2857143 0.0240091 -0.4288350), wk = 0.0045351 k( 107) = ( 0.2857143 0.0240091 -0.2218112), wk = 0.0045351 k( 108) = ( 0.2857143 0.0240091 -0.0147874), wk = 0.0045351 k( 109) = ( 0.2857143 0.0240091 0.1922364), wk = 0.0045351 k( 110) = ( 0.2857143 0.1817380 0.5323468), wk = 0.0045351 k( 111) = ( 0.2857143 0.1817380 0.7393706), wk = 0.0045351 k( 112) = ( 0.2857143 0.1817380 0.9463944), wk = 0.0045351 k( 113) = ( 0.2857143 0.1817380 1.1534182), wk = 0.0045351 k( 114) = ( 0.2857143 0.1817380 1.3604419), wk = 0.0045351 k( 115) = ( 0.2857143 0.1817380 -0.2957482), wk = 0.0045351 k( 116) = ( 0.2857143 0.1817380 -0.0887245), wk = 0.0045351 k( 117) = ( 0.2857143 0.1817380 0.1182993), wk = 0.0045351 k( 118) = ( 0.2857143 0.1817380 0.3253231), wk = 0.0045351 k( 119) = ( 0.2857143 0.3394669 0.6654336), wk = 0.0045351 k( 120) = ( 0.2857143 0.3394669 0.8724573), wk = 0.0045351 k( 121) = ( 0.2857143 0.3394669 1.0794811), wk = 0.0045351 k( 122) = ( 0.2857143 0.3394669 1.2865049), wk = 0.0045351 k( 123) = ( 0.2857143 0.3394669 1.4935286), wk = 0.0045351 k( 124) = ( 0.2857143 0.3394669 -0.1626615), wk = 0.0045351 k( 125) = ( 0.2857143 0.3394669 0.0443622), wk = 0.0045351 k( 126) = ( 0.2857143 0.3394669 0.2513860), wk = 0.0045351 k( 127) = ( 0.2857143 0.3394669 0.4584098), wk = 0.0045351 k( 128) = ( 0.2857143 -0.6069065 -0.1330867), wk = 0.0045351 k( 129) = ( 0.2857143 -0.6069065 0.0739371), wk = 0.0045351 k( 130) = ( 0.2857143 -0.6069065 0.2809608), wk = 0.0045351 k( 131) = ( 0.2857143 -0.6069065 0.4879846), wk = 0.0045351 k( 132) = ( 0.2857143 -0.6069065 0.6950084), wk = 0.0045351 k( 133) = ( 0.2857143 -0.6069065 -0.9611818), wk = 0.0045351 k( 134) = ( 0.2857143 -0.6069065 -0.7541580), wk = 0.0045351 k( 135) = ( 0.2857143 -0.6069065 -0.5471343), wk = 0.0045351 k( 136) = ( 0.2857143 -0.6069065 -0.3401105), wk = 0.0045351 k( 137) = ( 0.2857143 -0.4491776 -0.0000000), wk = 0.0045351 k( 138) = ( 0.2857143 -0.4491776 0.2070238), wk = 0.0090703 k( 139) = ( 0.2857143 -0.4491776 0.4140475), wk = 0.0090703 k( 140) = ( 0.2857143 -0.4491776 0.6210713), wk = 0.0090703 k( 141) = ( 0.2857143 -0.4491776 0.8280951), wk = 0.0090703 k( 142) = ( 0.2857143 -0.2914487 0.1330867), wk = 0.0045351 k( 143) = ( 0.2857143 -0.2914487 0.3401105), wk = 0.0045351 k( 144) = ( 0.2857143 -0.2914487 0.5471343), wk = 0.0045351 k( 145) = ( 0.2857143 -0.2914487 0.7541580), wk = 0.0045351 k( 146) = ( 0.2857143 -0.2914487 0.9611818), wk = 0.0045351 k( 147) = ( 0.2857143 -0.2914487 -0.6950084), wk = 0.0045351 k( 148) = ( 0.2857143 -0.2914487 -0.4879846), wk = 0.0045351 k( 149) = ( 0.2857143 -0.2914487 -0.2809608), wk = 0.0045351 k( 150) = ( 0.2857143 -0.2914487 -0.0739371), wk = 0.0045351 k( 151) = ( 0.4285714 -0.2005797 0.3992601), wk = 0.0045351 k( 152) = ( 0.4285714 -0.2005797 0.6062839), wk = 0.0045351 k( 153) = ( 0.4285714 -0.2005797 0.8133077), wk = 0.0045351 k( 154) = ( 0.4285714 -0.2005797 1.0203314), wk = 0.0045351 k( 155) = ( 0.4285714 -0.2005797 1.2273552), wk = 0.0045351 k( 156) = ( 0.4285714 -0.2005797 -0.4288350), wk = 0.0045351 k( 157) = ( 0.4285714 -0.2005797 -0.2218112), wk = 0.0045351 k( 158) = ( 0.4285714 -0.2005797 -0.0147874), wk = 0.0045351 k( 159) = ( 0.4285714 -0.2005797 0.1922364), wk = 0.0045351 k( 160) = ( 0.4285714 -0.0428508 0.5323468), wk = 0.0045351 k( 161) = ( 0.4285714 -0.0428508 0.7393706), wk = 0.0045351 k( 162) = ( 0.4285714 -0.0428508 0.9463944), wk = 0.0045351 k( 163) = ( 0.4285714 -0.0428508 1.1534182), wk = 0.0045351 k( 164) = ( 0.4285714 -0.0428508 1.3604419), wk = 0.0045351 k( 165) = ( 0.4285714 -0.0428508 -0.2957482), wk = 0.0045351 k( 166) = ( 0.4285714 -0.0428508 -0.0887245), wk = 0.0045351 k( 167) = ( 0.4285714 -0.0428508 0.1182993), wk = 0.0045351 k( 168) = ( 0.4285714 -0.0428508 0.3253231), wk = 0.0045351 k( 169) = ( 0.4285714 0.1148781 0.6654336), wk = 0.0045351 k( 170) = ( 0.4285714 0.1148781 0.8724573), wk = 0.0045351 k( 171) = ( 0.4285714 0.1148781 1.0794811), wk = 0.0045351 k( 172) = ( 0.4285714 0.1148781 1.2865049), wk = 0.0045351 k( 173) = ( 0.4285714 0.1148781 1.4935286), wk = 0.0045351 k( 174) = ( 0.4285714 0.1148781 -0.1626615), wk = 0.0045351 k( 175) = ( 0.4285714 0.1148781 0.0443622), wk = 0.0045351 k( 176) = ( 0.4285714 0.1148781 0.2513860), wk = 0.0045351 k( 177) = ( 0.4285714 0.1148781 0.4584098), wk = 0.0045351 k( 178) = ( 0.4285714 0.2726071 0.7985203), wk = 0.0045351 k( 179) = ( 0.4285714 0.2726071 1.0055440), wk = 0.0045351 k( 180) = ( 0.4285714 0.2726071 1.2125678), wk = 0.0045351 k( 181) = ( 0.4285714 0.2726071 1.4195916), wk = 0.0045351 k( 182) = ( 0.4285714 0.2726071 1.6266153), wk = 0.0045351 k( 183) = ( 0.4285714 0.2726071 -0.0295748), wk = 0.0045351 k( 184) = ( 0.4285714 0.2726071 0.1774489), wk = 0.0045351 k( 185) = ( 0.4285714 0.2726071 0.3844727), wk = 0.0045351 k( 186) = ( 0.4285714 0.2726071 0.5914965), wk = 0.0045351 k( 187) = ( 0.4285714 -0.6737664 -0.0000000), wk = 0.0045351 k( 188) = ( 0.4285714 -0.6737664 0.2070238), wk = 0.0090703 k( 189) = ( 0.4285714 -0.6737664 0.4140475), wk = 0.0090703 k( 190) = ( 0.4285714 -0.6737664 0.6210713), wk = 0.0090703 k( 191) = ( 0.4285714 -0.6737664 0.8280951), wk = 0.0090703 k( 192) = ( 0.4285714 -0.5160375 0.1330867), wk = 0.0045351 k( 193) = ( 0.4285714 -0.5160375 0.3401105), wk = 0.0045351 k( 194) = ( 0.4285714 -0.5160375 0.5471343), wk = 0.0045351 k( 195) = ( 0.4285714 -0.5160375 0.7541580), wk = 0.0045351 k( 196) = ( 0.4285714 -0.5160375 0.9611818), wk = 0.0045351 k( 197) = ( 0.4285714 -0.5160375 -0.6950084), wk = 0.0045351 k( 198) = ( 0.4285714 -0.5160375 -0.4879846), wk = 0.0045351 k( 199) = ( 0.4285714 -0.5160375 -0.2809608), wk = 0.0045351 k( 200) = ( 0.4285714 -0.5160375 -0.0739371), wk = 0.0045351 k( 201) = ( 0.4285714 -0.3583086 0.2661734), wk = 0.0045351 k( 202) = ( 0.4285714 -0.3583086 0.4731972), wk = 0.0045351 k( 203) = ( 0.4285714 -0.3583086 0.6802210), wk = 0.0045351 k( 204) = ( 0.4285714 -0.3583086 0.8872447), wk = 0.0045351 k( 205) = ( 0.4285714 -0.3583086 1.0942685), wk = 0.0045351 k( 206) = ( 0.4285714 -0.3583086 -0.5619217), wk = 0.0045351 k( 207) = ( 0.4285714 -0.3583086 -0.3548979), wk = 0.0045351 k( 208) = ( 0.4285714 -0.3583086 -0.1478741), wk = 0.0045351 k( 209) = ( 0.4285714 -0.3583086 0.0591496), wk = 0.0045351 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0045351 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045351 k( 7) = ( 0.0000000 0.1428571 0.1111111), wk = 0.0045351 k( 8) = ( 0.0000000 0.1428571 0.2222222), wk = 0.0045351 k( 9) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0045351 k( 10) = ( 0.0000000 0.1428571 0.4444444), wk = 0.0045351 k( 11) = ( 0.0000000 0.1428571 -0.4444444), wk = 0.0045351 k( 12) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0045351 k( 13) = ( 0.0000000 0.1428571 -0.2222222), wk = 0.0045351 k( 14) = ( 0.0000000 0.1428571 -0.1111111), wk = 0.0045351 k( 15) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045351 k( 16) = ( 0.0000000 0.2857143 0.1111111), wk = 0.0045351 k( 17) = ( 0.0000000 0.2857143 0.2222222), wk = 0.0045351 k( 18) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0045351 k( 19) = ( 0.0000000 0.2857143 0.4444444), wk = 0.0045351 k( 20) = ( 0.0000000 0.2857143 -0.4444444), wk = 0.0045351 k( 21) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0045351 k( 22) = ( 0.0000000 0.2857143 -0.2222222), wk = 0.0045351 k( 23) = ( 0.0000000 0.2857143 -0.1111111), wk = 0.0045351 k( 24) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0045351 k( 25) = ( 0.0000000 0.4285714 0.1111111), wk = 0.0045351 k( 26) = ( 0.0000000 0.4285714 0.2222222), wk = 0.0045351 k( 27) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0045351 k( 28) = ( 0.0000000 0.4285714 0.4444444), wk = 0.0045351 k( 29) = ( 0.0000000 0.4285714 -0.4444444), wk = 0.0045351 k( 30) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0045351 k( 31) = ( 0.0000000 0.4285714 -0.2222222), wk = 0.0045351 k( 32) = ( 0.0000000 0.4285714 -0.1111111), wk = 0.0045351 k( 33) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0045351 k( 34) = ( 0.1428571 0.0000000 0.1111111), wk = 0.0045351 k( 35) = ( 0.1428571 0.0000000 0.2222222), wk = 0.0045351 k( 36) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0045351 k( 37) = ( 0.1428571 0.0000000 0.4444444), wk = 0.0045351 k( 38) = ( 0.1428571 0.0000000 -0.4444444), wk = 0.0045351 k( 39) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0045351 k( 40) = ( 0.1428571 0.0000000 -0.2222222), wk = 0.0045351 k( 41) = ( 0.1428571 0.0000000 -0.1111111), wk = 0.0045351 k( 42) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0045351 k( 43) = ( 0.1428571 0.1428571 0.1111111), wk = 0.0045351 k( 44) = ( 0.1428571 0.1428571 0.2222222), wk = 0.0045351 k( 45) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0045351 k( 46) = ( 0.1428571 0.1428571 0.4444444), wk = 0.0045351 k( 47) = ( 0.1428571 0.1428571 -0.4444444), wk = 0.0045351 k( 48) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0045351 k( 49) = ( 0.1428571 0.1428571 -0.2222222), wk = 0.0045351 k( 50) = ( 0.1428571 0.1428571 -0.1111111), wk = 0.0045351 k( 51) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0045351 k( 52) = ( 0.1428571 0.2857143 0.1111111), wk = 0.0045351 k( 53) = ( 0.1428571 0.2857143 0.2222222), wk = 0.0045351 k( 54) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0045351 k( 55) = ( 0.1428571 0.2857143 0.4444444), wk = 0.0045351 k( 56) = ( 0.1428571 0.2857143 -0.4444444), wk = 0.0045351 k( 57) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0045351 k( 58) = ( 0.1428571 0.2857143 -0.2222222), wk = 0.0045351 k( 59) = ( 0.1428571 0.2857143 -0.1111111), wk = 0.0045351 k( 60) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0045351 k( 61) = ( 0.1428571 0.4285714 0.1111111), wk = 0.0045351 k( 62) = ( 0.1428571 0.4285714 0.2222222), wk = 0.0045351 k( 63) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0045351 k( 64) = ( 0.1428571 0.4285714 0.4444444), wk = 0.0045351 k( 65) = ( 0.1428571 0.4285714 -0.4444444), wk = 0.0045351 k( 66) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0045351 k( 67) = ( 0.1428571 0.4285714 -0.2222222), wk = 0.0045351 k( 68) = ( 0.1428571 0.4285714 -0.1111111), wk = 0.0045351 k( 69) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0045351 k( 70) = ( 0.1428571 -0.4285714 0.1111111), wk = 0.0045351 k( 71) = ( 0.1428571 -0.4285714 0.2222222), wk = 0.0045351 k( 72) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0045351 k( 73) = ( 0.1428571 -0.4285714 0.4444444), wk = 0.0045351 k( 74) = ( 0.1428571 -0.4285714 -0.4444444), wk = 0.0045351 k( 75) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0045351 k( 76) = ( 0.1428571 -0.4285714 -0.2222222), wk = 0.0045351 k( 77) = ( 0.1428571 -0.4285714 -0.1111111), wk = 0.0045351 k( 78) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0045351 k( 79) = ( 0.1428571 -0.2857143 0.1111111), wk = 0.0045351 k( 80) = ( 0.1428571 -0.2857143 0.2222222), wk = 0.0045351 k( 81) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0045351 k( 82) = ( 0.1428571 -0.2857143 0.4444444), wk = 0.0045351 k( 83) = ( 0.1428571 -0.2857143 -0.4444444), wk = 0.0045351 k( 84) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0045351 k( 85) = ( 0.1428571 -0.2857143 -0.2222222), wk = 0.0045351 k( 86) = ( 0.1428571 -0.2857143 -0.1111111), wk = 0.0045351 k( 87) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0045351 k( 88) = ( 0.1428571 -0.1428571 0.1111111), wk = 0.0090703 k( 89) = ( 0.1428571 -0.1428571 0.2222222), wk = 0.0090703 k( 90) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0090703 k( 91) = ( 0.1428571 -0.1428571 0.4444444), wk = 0.0090703 k( 92) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0045351 k( 93) = ( 0.2857143 0.0000000 0.1111111), wk = 0.0045351 k( 94) = ( 0.2857143 0.0000000 0.2222222), wk = 0.0045351 k( 95) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0045351 k( 96) = ( 0.2857143 0.0000000 0.4444444), wk = 0.0045351 k( 97) = ( 0.2857143 0.0000000 -0.4444444), wk = 0.0045351 k( 98) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0045351 k( 99) = ( 0.2857143 0.0000000 -0.2222222), wk = 0.0045351 k( 100) = ( 0.2857143 0.0000000 -0.1111111), wk = 0.0045351 k( 101) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0045351 k( 102) = ( 0.2857143 0.1428571 0.1111111), wk = 0.0045351 k( 103) = ( 0.2857143 0.1428571 0.2222222), wk = 0.0045351 k( 104) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0045351 k( 105) = ( 0.2857143 0.1428571 0.4444444), wk = 0.0045351 k( 106) = ( 0.2857143 0.1428571 -0.4444444), wk = 0.0045351 k( 107) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0045351 k( 108) = ( 0.2857143 0.1428571 -0.2222222), wk = 0.0045351 k( 109) = ( 0.2857143 0.1428571 -0.1111111), wk = 0.0045351 k( 110) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0045351 k( 111) = ( 0.2857143 0.2857143 0.1111111), wk = 0.0045351 k( 112) = ( 0.2857143 0.2857143 0.2222222), wk = 0.0045351 k( 113) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0045351 k( 114) = ( 0.2857143 0.2857143 0.4444444), wk = 0.0045351 k( 115) = ( 0.2857143 0.2857143 -0.4444444), wk = 0.0045351 k( 116) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0045351 k( 117) = ( 0.2857143 0.2857143 -0.2222222), wk = 0.0045351 k( 118) = ( 0.2857143 0.2857143 -0.1111111), wk = 0.0045351 k( 119) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0045351 k( 120) = ( 0.2857143 0.4285714 0.1111111), wk = 0.0045351 k( 121) = ( 0.2857143 0.4285714 0.2222222), wk = 0.0045351 k( 122) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0045351 k( 123) = ( 0.2857143 0.4285714 0.4444444), wk = 0.0045351 k( 124) = ( 0.2857143 0.4285714 -0.4444444), wk = 0.0045351 k( 125) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0045351 k( 126) = ( 0.2857143 0.4285714 -0.2222222), wk = 0.0045351 k( 127) = ( 0.2857143 0.4285714 -0.1111111), wk = 0.0045351 k( 128) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0045351 k( 129) = ( 0.2857143 -0.4285714 0.1111111), wk = 0.0045351 k( 130) = ( 0.2857143 -0.4285714 0.2222222), wk = 0.0045351 k( 131) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0045351 k( 132) = ( 0.2857143 -0.4285714 0.4444444), wk = 0.0045351 k( 133) = ( 0.2857143 -0.4285714 -0.4444444), wk = 0.0045351 k( 134) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0045351 k( 135) = ( 0.2857143 -0.4285714 -0.2222222), wk = 0.0045351 k( 136) = ( 0.2857143 -0.4285714 -0.1111111), wk = 0.0045351 k( 137) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0045351 k( 138) = ( 0.2857143 -0.2857143 0.1111111), wk = 0.0090703 k( 139) = ( 0.2857143 -0.2857143 0.2222222), wk = 0.0090703 k( 140) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0090703 k( 141) = ( 0.2857143 -0.2857143 0.4444444), wk = 0.0090703 k( 142) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0045351 k( 143) = ( 0.2857143 -0.1428571 0.1111111), wk = 0.0045351 k( 144) = ( 0.2857143 -0.1428571 0.2222222), wk = 0.0045351 k( 145) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0045351 k( 146) = ( 0.2857143 -0.1428571 0.4444444), wk = 0.0045351 k( 147) = ( 0.2857143 -0.1428571 -0.4444444), wk = 0.0045351 k( 148) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0045351 k( 149) = ( 0.2857143 -0.1428571 -0.2222222), wk = 0.0045351 k( 150) = ( 0.2857143 -0.1428571 -0.1111111), wk = 0.0045351 k( 151) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0045351 k( 152) = ( 0.4285714 0.0000000 0.1111111), wk = 0.0045351 k( 153) = ( 0.4285714 0.0000000 0.2222222), wk = 0.0045351 k( 154) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0045351 k( 155) = ( 0.4285714 0.0000000 0.4444444), wk = 0.0045351 k( 156) = ( 0.4285714 0.0000000 -0.4444444), wk = 0.0045351 k( 157) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0045351 k( 158) = ( 0.4285714 0.0000000 -0.2222222), wk = 0.0045351 k( 159) = ( 0.4285714 0.0000000 -0.1111111), wk = 0.0045351 k( 160) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0045351 k( 161) = ( 0.4285714 0.1428571 0.1111111), wk = 0.0045351 k( 162) = ( 0.4285714 0.1428571 0.2222222), wk = 0.0045351 k( 163) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0045351 k( 164) = ( 0.4285714 0.1428571 0.4444444), wk = 0.0045351 k( 165) = ( 0.4285714 0.1428571 -0.4444444), wk = 0.0045351 k( 166) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0045351 k( 167) = ( 0.4285714 0.1428571 -0.2222222), wk = 0.0045351 k( 168) = ( 0.4285714 0.1428571 -0.1111111), wk = 0.0045351 k( 169) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0045351 k( 170) = ( 0.4285714 0.2857143 0.1111111), wk = 0.0045351 k( 171) = ( 0.4285714 0.2857143 0.2222222), wk = 0.0045351 k( 172) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0045351 k( 173) = ( 0.4285714 0.2857143 0.4444444), wk = 0.0045351 k( 174) = ( 0.4285714 0.2857143 -0.4444444), wk = 0.0045351 k( 175) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0045351 k( 176) = ( 0.4285714 0.2857143 -0.2222222), wk = 0.0045351 k( 177) = ( 0.4285714 0.2857143 -0.1111111), wk = 0.0045351 k( 178) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0045351 k( 179) = ( 0.4285714 0.4285714 0.1111111), wk = 0.0045351 k( 180) = ( 0.4285714 0.4285714 0.2222222), wk = 0.0045351 k( 181) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0045351 k( 182) = ( 0.4285714 0.4285714 0.4444444), wk = 0.0045351 k( 183) = ( 0.4285714 0.4285714 -0.4444444), wk = 0.0045351 k( 184) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0045351 k( 185) = ( 0.4285714 0.4285714 -0.2222222), wk = 0.0045351 k( 186) = ( 0.4285714 0.4285714 -0.1111111), wk = 0.0045351 k( 187) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0045351 k( 188) = ( 0.4285714 -0.4285714 0.1111111), wk = 0.0090703 k( 189) = ( 0.4285714 -0.4285714 0.2222222), wk = 0.0090703 k( 190) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0090703 k( 191) = ( 0.4285714 -0.4285714 0.4444444), wk = 0.0090703 k( 192) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0045351 k( 193) = ( 0.4285714 -0.2857143 0.1111111), wk = 0.0045351 k( 194) = ( 0.4285714 -0.2857143 0.2222222), wk = 0.0045351 k( 195) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0045351 k( 196) = ( 0.4285714 -0.2857143 0.4444444), wk = 0.0045351 k( 197) = ( 0.4285714 -0.2857143 -0.4444444), wk = 0.0045351 k( 198) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0045351 k( 199) = ( 0.4285714 -0.2857143 -0.2222222), wk = 0.0045351 k( 200) = ( 0.4285714 -0.2857143 -0.1111111), wk = 0.0045351 k( 201) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0045351 k( 202) = ( 0.4285714 -0.1428571 0.1111111), wk = 0.0045351 k( 203) = ( 0.4285714 -0.1428571 0.2222222), wk = 0.0045351 k( 204) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0045351 k( 205) = ( 0.4285714 -0.1428571 0.4444444), wk = 0.0045351 k( 206) = ( 0.4285714 -0.1428571 -0.4444444), wk = 0.0045351 k( 207) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0045351 k( 208) = ( 0.4285714 -0.1428571 -0.2222222), wk = 0.0045351 k( 209) = ( 0.4285714 -0.1428571 -0.1111111), wk = 0.0045351 Dense grid: 31033 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 16799 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 128, 30) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 862) G-vector shells 0.00 Mb ( 407) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 128, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.12 Mb ( 136, 2, 30) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 21.99238, renormalised to 22.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 3.7 total cpu time spent up to now is 35.8 secs total energy = -155.80769359 Ry Harris-Foulkes estimate = -155.82800896 Ry estimated scf accuracy < 0.05177042 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.5 secs total energy = -155.80743432 Ry Harris-Foulkes estimate = -155.81646886 Ry estimated scf accuracy < 0.01405938 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 3.3 total cpu time spent up to now is 63.9 secs total energy = -155.81071133 Ry Harris-Foulkes estimate = -155.81703942 Ry estimated scf accuracy < 0.01595145 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 75.9 secs total energy = -155.81334855 Ry Harris-Foulkes estimate = -155.81335449 Ry estimated scf accuracy < 0.00003500 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 5.1 total cpu time spent up to now is 96.6 secs total energy = -155.81342727 Ry Harris-Foulkes estimate = -155.81343468 Ry estimated scf accuracy < 0.00002174 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 1.4 total cpu time spent up to now is 107.3 secs total energy = -155.81342602 Ry Harris-Foulkes estimate = -155.81342868 Ry estimated scf accuracy < 0.00000511 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 121.3 secs total energy = -155.81342755 Ry Harris-Foulkes estimate = -155.81342769 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2073 PWs) bands (ev): -55.7846 -55.7846 -28.7024 -28.7024 -20.0943 -20.0943 -19.9768 -19.9768 0.8019 0.8019 7.7169 7.7169 8.7047 8.7047 8.8813 8.8813 9.4729 9.4729 9.5394 9.5394 11.9221 11.9221 12.7309 12.7309 13.1815 13.1815 13.4315 13.4315 13.7566 13.7566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2070 ( 2073 PWs) bands (ev): -55.7843 -55.7843 -28.7039 -28.7039 -20.1016 -20.1016 -19.9785 -19.9785 1.0821 1.0821 7.9666 7.9666 8.2506 8.2506 8.7686 8.7686 8.8465 8.8465 9.9716 9.9716 10.6243 10.6243 13.2010 13.2010 13.3930 13.3930 13.5881 13.5881 14.4178 14.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4140 ( 2087 PWs) bands (ev): -55.7839 -55.7839 -28.7078 -28.7078 -20.1195 -20.1195 -19.9825 -19.9825 1.8953 1.8953 7.7190 7.7190 7.7849 7.7849 8.4720 8.4720 8.6406 8.6406 9.0768 9.0768 10.2184 10.2184 13.1168 13.1168 13.6058 13.6058 13.9446 13.9446 15.3357 15.3357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6211 ( 2087 PWs) bands (ev): -55.7833 -55.7833 -28.7118 -28.7118 -20.1386 -20.1386 -19.9868 -19.9868 3.1495 3.1495 6.8795 6.8795 7.3778 7.3778 7.5704 7.5704 8.5860 8.5860 9.4108 9.4108 9.9485 9.9485 11.9574 11.9574 14.0065 14.0065 14.0623 14.0623 14.9480 14.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8281 ( 2100 PWs) bands (ev): -55.7830 -55.7830 -28.7146 -28.7146 -20.1507 -20.1507 -19.9895 -19.9895 4.5656 4.5656 6.4299 6.4299 6.4507 6.4507 7.5418 7.5418 8.5206 8.5206 8.6873 8.6873 9.6370 9.6370 12.5227 12.5227 13.8644 13.8644 14.1296 14.1296 14.7499 14.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577 0.1331 ( 2084 PWs) bands (ev): -55.7844 -55.7844 -28.7038 -28.7038 -20.1004 -20.1004 -19.9784 -19.9784 1.0803 1.0803 7.3186 7.3186 8.3632 8.3632 8.8153 8.8153 9.6541 9.6541 9.7094 9.7094 11.0786 11.0786 12.2820 12.2820 13.4506 13.4506 14.0443 14.0443 14.4132 14.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577 0.3401 ( 2089 PWs) bands (ev): -55.7841 -55.7841 -28.7067 -28.7067 -20.1144 -20.1144 -19.9811 -19.9811 1.7046 1.7046 6.9689 6.9689 8.0561 8.0561 8.4615 8.4615 9.2261 9.2261 9.7045 9.7045 10.3212 10.3212 12.6024 12.6024 13.4758 13.4758 14.5755 14.5755 15.6787 15.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577 0.5471 ( 2088 PWs) bands (ev): -55.7835 -55.7835 -28.7104 -28.7104 -20.1322 -20.1322 -19.9851 -19.9851 2.8097 2.8097 6.2432 6.2432 7.5420 7.5420 8.1638 8.1638 9.0041 9.0041 9.4332 9.4332 10.0277 10.0277 12.6882 12.6882 13.6389 13.6389 14.0100 14.0100 15.2439 15.2439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577 0.7542 ( 2091 PWs) bands (ev): -55.7831 -55.7831 -28.7134 -28.7134 -20.1456 -20.1456 -19.9884 -19.9884 4.2195 4.2195 5.7510 5.7510 6.7108 6.7108 8.1529 8.1529 8.3130 8.3130 9.4619 9.4619 9.6981 9.6981 12.5557 12.5557 13.4978 13.4978 13.8171 13.8171 15.2162 15.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577 0.9612 ( 2084 PWs) bands (ev): -55.7830 -55.7830 -28.7142 -28.7142 -20.1495 -20.1495 -19.9894 -19.9894 4.9682 4.9682 5.7008 5.7008 6.3117 6.3117 7.6628 7.6628 8.2472 8.2472 9.3839 9.3839 9.6068 9.6068 13.1058 13.1058 13.4149 13.4149 13.5771 13.5771 14.9755 14.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577-0.6950 ( 2098 PWs) bands (ev): -55.7833 -55.7833 -28.7128 -28.7128 -20.1427 -20.1427 -19.9877 -19.9877 3.8082 3.8082 5.8530 5.8530 6.9150 6.9150 8.1727 8.1727 8.5526 8.5526 9.5389 9.5389 9.7377 9.7377 12.4253 12.4253 13.5460 13.5460 13.9101 13.9101 15.2053 15.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577-0.4880 ( 2092 PWs) bands (ev): -55.7837 -55.7837 -28.7094 -28.7094 -20.1273 -20.1273 -19.9839 -19.9839 2.4515 2.4515 6.4393 6.4393 7.8126 7.8126 8.1743 8.1743 9.1512 9.1512 9.3125 9.3125 10.1561 10.1561 12.8372 12.8372 13.6349 13.6349 14.0963 14.0963 15.3275 15.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577-0.2810 ( 2094 PWs) bands (ev): -55.7842 -55.7842 -28.7057 -28.7057 -20.1096 -20.1096 -19.9802 -19.9802 1.4732 1.4732 7.1533 7.1533 8.0527 8.0527 8.5864 8.5864 9.3389 9.3389 9.9258 9.9258 10.3870 10.3870 12.4189 12.4189 13.4281 13.4281 14.5577 14.5577 15.3792 15.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1577-0.0739 ( 2086 PWs) bands (ev): -55.7845 -55.7845 -28.7034 -28.7034 -20.0984 -20.0984 -19.9781 -19.9781 1.0006 1.0006 7.3080 7.3080 8.5811 8.5811 8.8785 8.8785 9.4595 9.4595 9.7765 9.7765 11.2254 11.2254 12.5287 12.5287 13.4328 13.4328 13.7652 13.7652 14.1344 14.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155 0.2662 ( 2099 PWs) bands (ev): -55.7841 -55.7841 -28.7067 -28.7067 -20.1149 -20.1149 -19.9811 -19.9811 1.8902 1.8902 6.3125 6.3125 7.4361 7.4361 8.6374 8.6374 9.8309 9.8309 10.2024 10.2024 10.6469 10.6469 12.0645 12.0645 13.5807 13.5807 14.4742 14.4742 15.7111 15.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155 0.4732 ( 2094 PWs) bands (ev): -55.7837 -55.7837 -28.7092 -28.7092 -20.1275 -20.1275 -19.9831 -19.9831 2.8125 2.8125 5.4064 5.4064 7.3098 7.3098 8.3065 8.3065 9.4214 9.4214 10.1947 10.1947 10.4975 10.4975 12.9558 12.9558 13.4244 13.4244 14.3861 14.3861 15.2698 15.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155 0.6802 ( 2093 PWs) bands (ev): -55.7834 -55.7834 -28.7116 -28.7116 -20.1377 -20.1377 -19.9864 -19.9864 4.1164 4.1164 4.7150 4.7150 6.8193 6.8193 8.2421 8.2421 9.0686 9.0686 9.7776 9.7776 10.4044 10.4044 12.6925 12.6925 13.3425 13.3425 13.9538 13.9538 15.2450 15.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155 0.8872 ( 2089 PWs) bands (ev): -55.7832 -55.7832 -28.7127 -28.7127 -20.1420 -20.1420 -19.9884 -19.9884 4.3564 4.3564 5.4625 5.4625 6.5128 6.5128 7.3847 7.3847 8.9418 8.9418 9.6003 9.6003 10.3526 10.3526 12.7114 12.7114 13.2413 13.2413 13.6724 13.6724 15.4033 15.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155 1.0943 ( 2092 PWs) bands (ev): -55.7833 -55.7833 -28.7123 -28.7123 -20.1403 -20.1403 -19.9875 -19.9875 4.4542 4.4542 4.8127 4.8127 6.6409 6.6409 7.9539 7.9539 8.9369 8.9369 9.6679 9.6679 10.3827 10.3827 12.6483 12.6483 13.4076 13.4076 13.6419 13.6419 15.3587 15.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155-0.5619 ( 2094 PWs) bands (ev): -55.7836 -55.7836 -28.7103 -28.7103 -20.1325 -20.1325 -19.9845 -19.9845 3.3377 3.3377 5.0641 5.0641 7.1170 7.1170 8.2935 8.2935 9.2953 9.2953 10.0566 10.0566 10.4163 10.4163 12.9837 12.9837 13.3060 13.3060 14.2558 14.2558 15.1990 15.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155-0.3549 ( 2101 PWs) bands (ev): -55.7840 -55.7840 -28.7078 -28.7078 -20.1203 -20.1203 -19.9818 -19.9818 2.2285 2.2285 5.9272 5.9272 7.4116 7.4116 8.4493 8.4493 9.6724 9.6724 10.2146 10.2146 10.6385 10.6385 12.3905 12.3905 13.6210 13.6210 14.4430 14.4430 15.6623 15.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155-0.1479 ( 2095 PWs) bands (ev): -55.7842 -55.7842 -28.7057 -28.7057 -20.1091 -20.1091 -19.9806 -19.9806 1.5836 1.5836 6.6396 6.6396 7.6724 7.6724 8.9257 8.9257 9.5888 9.5888 10.0815 10.0815 10.6686 10.6686 12.1987 12.1987 13.5359 13.5359 14.3644 14.3644 15.3971 15.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3155 0.0591 ( 2091 PWs) bands (ev): -55.7843 -55.7843 -28.7052 -28.7052 -20.1067 -20.1067 -19.9805 -19.9805 1.4672 1.4672 6.7044 6.7044 8.0168 8.0168 9.0621 9.0621 9.2520 9.2520 9.9316 9.9316 10.6841 10.6841 12.6727 12.6727 13.3892 13.3892 14.1716 14.1716 15.1684 15.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732 0.3993 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7090 -28.7090 -20.1270 -20.1270 -19.9824 -19.9824 3.1547 3.1547 4.7380 4.7380 6.9687 6.9687 8.4371 8.4371 9.5249 9.5249 10.3853 10.3853 11.2703 11.2703 13.0054 13.0054 13.5535 13.5535 14.2895 14.2895 14.8981 14.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732 0.6063 ( 2104 PWs) bands (ev): -55.7837 -55.7837 -28.7100 -28.7100 -20.1307 -20.1307 -19.9839 -19.9839 3.8067 3.8067 4.2972 4.2972 6.8225 6.8225 8.4477 8.4477 9.3307 9.3307 10.2208 10.2208 11.2198 11.2198 12.7860 12.7860 13.3099 13.3099 14.5169 14.5169 15.0023 15.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732 0.8133 ( 2092 PWs) bands (ev): -55.7836 -55.7836 -28.7104 -28.7104 -20.1311 -20.1311 -19.9861 -19.9861 3.2961 3.2961 5.5952 5.5952 6.6794 6.6794 7.9894 7.9894 9.2488 9.2488 9.8681 9.8681 10.7860 10.7860 12.6701 12.6701 13.2767 13.2767 14.1088 14.1088 15.4371 15.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732 1.0203 ( 2091 PWs) bands (ev): -55.7836 -55.7836 -28.7104 -28.7104 -20.1311 -20.1311 -19.9863 -19.9863 3.2611 3.2611 5.7339 5.7339 6.7176 6.7176 7.8196 7.8196 9.3091 9.3091 9.8049 9.8049 10.7467 10.7467 12.7099 12.7099 13.2621 13.2621 14.0768 14.0768 15.4707 15.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732 1.2274 ( 2104 PWs) bands (ev): -55.7837 -55.7837 -28.7101 -28.7101 -20.1309 -20.1309 -19.9842 -19.9842 3.7073 3.7073 4.4834 4.4834 6.7841 6.7841 8.4625 8.4625 9.2843 9.2843 10.1731 10.1731 11.1628 11.1628 12.7106 12.7106 13.2772 13.2772 14.5330 14.5330 15.0282 15.0282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732-0.4288 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7091 -28.7091 -20.1277 -20.1277 -19.9825 -19.9825 3.2939 3.2939 4.5854 4.5854 6.9693 6.9693 8.4125 8.4125 9.5044 9.5044 10.3845 10.3845 11.3062 11.3062 13.1262 13.1262 13.4795 13.4795 14.3064 14.3064 14.8452 14.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732-0.2218 ( 2089 PWs) bands (ev): -55.7839 -55.7839 -28.7081 -28.7081 -20.1218 -20.1218 -19.9828 -19.9828 2.5102 2.5102 5.7123 5.7123 6.9196 6.9196 8.7424 8.7424 9.3410 9.3410 10.3569 10.3569 10.7430 10.7430 12.6569 12.6569 13.4287 13.4287 14.5782 14.5782 15.1807 15.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732-0.0148 ( 2093 PWs) bands (ev): -55.7839 -55.7839 -28.7077 -28.7077 -20.1183 -20.1183 -19.9837 -19.9837 2.2146 2.2146 6.2666 6.2666 7.4341 7.4341 8.2211 8.2211 9.3459 9.3459 10.0111 10.0111 10.4678 10.4678 13.1766 13.1766 13.3035 13.3035 14.3684 14.3684 15.4479 15.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4732 0.1922 ( 2095 PWs) bands (ev): -55.7839 -55.7839 -28.7081 -28.7081 -20.1210 -20.1210 -19.9830 -19.9830 2.4368 2.4368 5.8602 5.8602 6.9368 6.9368 8.7914 8.7914 9.2414 9.2414 10.3568 10.3568 10.6344 10.6344 12.6969 12.6969 13.4002 13.4002 14.6141 14.6141 15.1903 15.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669 0.1331 ( 2084 PWs) bands (ev): -55.7844 -55.7844 -28.7038 -28.7038 -20.1004 -20.1004 -19.9784 -19.9784 1.0803 1.0803 7.3186 7.3186 8.3632 8.3632 8.8153 8.8153 9.6541 9.6541 9.7094 9.7094 11.0786 11.0786 12.2820 12.2820 13.4506 13.4506 14.0443 14.0443 14.4132 14.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669 0.3401 ( 2089 PWs) bands (ev): -55.7841 -55.7841 -28.7067 -28.7067 -20.1144 -20.1144 -19.9811 -19.9811 1.7046 1.7046 6.9689 6.9689 8.0561 8.0561 8.4615 8.4615 9.2261 9.2261 9.7045 9.7045 10.3212 10.3212 12.6024 12.6024 13.4758 13.4758 14.5755 14.5755 15.6783 15.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669 0.5471 ( 2088 PWs) bands (ev): -55.7835 -55.7835 -28.7104 -28.7104 -20.1322 -20.1322 -19.9851 -19.9851 2.8097 2.8097 6.2432 6.2432 7.5420 7.5420 8.1638 8.1638 9.0041 9.0041 9.4332 9.4332 10.0277 10.0277 12.6882 12.6882 13.6389 13.6389 14.0100 14.0100 15.2439 15.2439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669 0.7542 ( 2091 PWs) bands (ev): -55.7831 -55.7831 -28.7134 -28.7134 -20.1456 -20.1456 -19.9884 -19.9884 4.2195 4.2195 5.7510 5.7510 6.7108 6.7108 8.1529 8.1529 8.3130 8.3130 9.4619 9.4619 9.6981 9.6981 12.5557 12.5557 13.4978 13.4978 13.8171 13.8171 15.2162 15.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669 0.9612 ( 2084 PWs) bands (ev): -55.7830 -55.7830 -28.7142 -28.7142 -20.1495 -20.1495 -19.9894 -19.9894 4.9682 4.9682 5.7008 5.7008 6.3117 6.3117 7.6628 7.6628 8.2472 8.2472 9.3839 9.3839 9.6068 9.6068 13.1058 13.1058 13.4149 13.4149 13.5771 13.5771 14.9755 14.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669-0.6950 ( 2098 PWs) bands (ev): -55.7833 -55.7833 -28.7128 -28.7128 -20.1427 -20.1427 -19.9877 -19.9877 3.8082 3.8082 5.8530 5.8530 6.9150 6.9150 8.1727 8.1727 8.5526 8.5526 9.5389 9.5389 9.7377 9.7377 12.4253 12.4253 13.5460 13.5460 13.9101 13.9101 15.2053 15.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669-0.4880 ( 2092 PWs) bands (ev): -55.7837 -55.7837 -28.7094 -28.7094 -20.1273 -20.1273 -19.9839 -19.9839 2.4515 2.4515 6.4393 6.4393 7.8126 7.8126 8.1743 8.1743 9.1512 9.1512 9.3125 9.3125 10.1561 10.1561 12.8372 12.8372 13.6349 13.6349 14.0963 14.0963 15.3275 15.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669-0.2810 ( 2094 PWs) bands (ev): -55.7842 -55.7842 -28.7057 -28.7057 -20.1096 -20.1096 -19.9802 -19.9802 1.4732 1.4732 7.1533 7.1533 8.0527 8.0527 8.5864 8.5864 9.3389 9.3389 9.9258 9.9258 10.3870 10.3870 12.4189 12.4189 13.4281 13.4281 14.5577 14.5577 15.3792 15.3792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0669-0.0739 ( 2086 PWs) bands (ev): -55.7845 -55.7845 -28.7034 -28.7034 -20.0984 -20.0984 -19.9781 -19.9781 1.0006 1.0006 7.3080 7.3080 8.5811 8.5811 8.8785 8.8785 9.4595 9.4595 9.7765 9.7765 11.2254 11.2254 12.5287 12.5287 13.4328 13.4328 13.7652 13.7652 14.1344 14.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909 0.2662 ( 2088 PWs) bands (ev): -55.7843 -55.7843 -28.7051 -28.7051 -20.1062 -20.1062 -19.9805 -19.9805 1.4450 1.4450 6.7116 6.7116 8.1396 8.1396 8.9978 8.9978 9.2357 9.2357 9.8853 9.8853 10.6860 10.6860 12.9201 12.9201 13.2237 13.2237 14.1236 14.1236 15.1124 15.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909 0.4732 ( 2094 PWs) bands (ev): -55.7837 -55.7837 -28.7092 -28.7092 -20.1254 -20.1254 -19.9845 -19.9845 2.3855 2.3855 6.8658 6.8658 7.2969 7.2969 8.4062 8.4062 8.9315 8.9315 9.3169 9.3169 10.1529 10.1529 13.1572 13.1572 13.7265 13.7265 13.9744 13.9744 15.0986 15.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909 0.6802 ( 2085 PWs) bands (ev): -55.7832 -55.7832 -28.7128 -28.7128 -20.1431 -20.1431 -19.9879 -19.9879 3.7133 3.7133 6.4567 6.4567 6.6428 6.6428 8.0090 8.0090 8.8029 8.8029 9.1155 9.1155 9.7461 9.7461 12.5384 12.5384 13.2184 13.2184 13.8933 13.8933 15.1263 15.1263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909 0.8872 ( 2098 PWs) bands (ev): -55.7830 -55.7830 -28.7149 -28.7149 -20.1520 -20.1520 -19.9897 -19.9897 4.9408 4.9408 6.2071 6.2071 6.3742 6.3742 6.9957 6.9957 8.7815 8.7815 9.2818 9.2818 9.4601 9.4601 12.3005 12.3005 13.2433 13.2433 13.8462 13.8462 14.8239 14.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909 1.0943 ( 2098 PWs) bands (ev): -55.7831 -55.7831 -28.7141 -28.7141 -20.1484 -20.1484 -19.9890 -19.9890 4.3231 4.3231 6.2806 6.2806 6.4723 6.4723 7.6080 7.6080 8.7975 8.7975 9.1181 9.1181 9.6391 9.6391 12.4107 12.4107 13.0964 13.0964 13.8733 13.8733 15.1125 15.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909-0.5619 ( 2086 PWs) bands (ev): -55.7835 -55.7835 -28.7108 -28.7108 -20.1336 -20.1336 -19.9861 -19.9861 2.9189 2.9189 6.7383 6.7383 6.9788 6.9788 8.2545 8.2545 8.8455 8.8455 9.2351 9.2351 9.9359 9.9359 12.9024 12.9024 13.6028 13.6028 13.8806 13.8806 14.9973 14.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909-0.3549 ( 2089 PWs) bands (ev): -55.7841 -55.7841 -28.7067 -28.7067 -20.1139 -20.1139 -19.9821 -19.9821 1.7906 1.7906 6.8274 6.8274 7.7757 7.7757 8.7387 8.7387 9.0891 9.0891 9.5676 9.5676 10.4517 10.4517 13.1017 13.1017 13.4801 13.4801 14.1850 14.1850 15.5993 15.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909-0.1479 ( 2094 PWs) bands (ev): -55.7845 -55.7845 -28.7035 -28.7035 -20.0984 -20.0984 -19.9790 -19.9790 1.1313 1.1313 6.5617 6.5617 8.5448 8.5448 9.3117 9.3117 9.4620 9.4620 10.0728 10.0728 11.2514 11.2514 12.7200 12.7200 12.9518 12.9518 13.7180 13.7180 14.3351 14.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0909 0.0591 ( 2099 PWs) bands (ev): -55.7846 -55.7846 -28.7029 -28.7029 -20.0952 -20.0952 -19.9783 -19.9783 1.0120 1.0120 6.4961 6.4961 8.7207 8.7207 9.5138 9.5138 9.6042 9.6042 9.9775 9.9775 11.7835 11.7835 12.6060 12.6060 12.9198 12.9198 13.2687 13.2687 13.9240 13.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486 0.3993 ( 2096 PWs) bands (ev): -55.7839 -55.7839 -28.7079 -28.7079 -20.1197 -20.1197 -19.9834 -19.9834 2.3209 2.3209 6.0957 6.0957 7.0412 7.0412 8.7310 8.7310 9.1515 9.1515 10.2956 10.2956 10.4850 10.4850 12.8437 12.8437 13.3645 13.3645 14.5761 14.5761 15.2715 15.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486 0.6063 ( 2094 PWs) bands (ev): -55.7834 -55.7834 -28.7115 -28.7115 -20.1369 -20.1369 -19.9867 -19.9867 3.5063 3.5063 5.5395 5.5395 7.2907 7.2907 7.8830 7.8830 9.0271 9.0271 9.3526 9.3526 10.3668 10.3668 12.7097 12.7097 13.3064 13.3064 14.0723 14.0723 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486 0.8133 ( 2092 PWs) bands (ev): -55.7831 -55.7831 -28.7139 -28.7139 -20.1478 -20.1478 -19.9890 -19.9890 4.7404 4.7404 5.3169 5.3169 6.7556 6.7556 7.8485 7.8485 8.4492 8.4492 9.1707 9.1707 10.1655 10.1655 12.3110 12.3110 12.9677 12.9677 13.7798 13.7798 15.1331 15.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486 1.0203 ( 2095 PWs) bands (ev): -55.7831 -55.7831 -28.7141 -28.7141 -20.1486 -20.1486 -19.9892 -19.9892 4.7972 4.7972 5.4339 5.4339 6.6364 6.6364 7.7475 7.7475 8.4713 8.4713 9.1908 9.1908 10.1446 10.1446 12.2248 12.2248 13.0098 13.0098 13.7569 13.7569 15.1646 15.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486 1.2274 ( 2093 PWs) bands (ev): -55.7834 -55.7834 -28.7120 -28.7120 -20.1390 -20.1390 -19.9871 -19.9871 3.7010 3.7010 5.4574 5.4574 7.2699 7.2699 7.8807 7.8807 8.9876 8.9876 9.2167 9.2167 10.3428 10.3428 12.6548 12.6548 13.2487 13.2487 13.9903 13.9903 15.0047 15.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486-0.4288 ( 2096 PWs) bands (ev): -55.7839 -55.7839 -28.7085 -28.7085 -20.1223 -20.1223 -19.9838 -19.9838 2.4666 2.4666 6.0510 6.0510 7.0376 7.0376 8.5689 8.5689 9.1258 9.1258 10.2078 10.2078 10.4475 10.4475 12.9640 12.9640 13.2914 13.2914 14.5503 14.5503 15.2376 15.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486-0.2218 ( 2098 PWs) bands (ev): -55.7843 -55.7843 -28.7051 -28.7051 -20.1056 -20.1056 -19.9811 -19.9811 1.6458 1.6458 5.9676 5.9676 7.6310 7.6310 9.3384 9.3384 9.6719 9.6719 10.3816 10.3816 11.0170 11.0170 12.1507 12.1507 13.5005 13.5005 14.0342 14.0342 15.2033 15.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486-0.0148 ( 2094 PWs) bands (ev): -55.7845 -55.7845 -28.7035 -28.7035 -20.0978 -20.0978 -19.9799 -19.9799 1.3359 1.3359 5.7920 5.7920 8.4167 8.4167 9.4734 9.4734 9.7225 9.7225 10.4555 10.4555 11.4599 11.4599 12.5418 12.5418 12.7571 12.7571 13.5411 13.5411 14.6463 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2486 0.1922 ( 2099 PWs) bands (ev): -55.7844 -55.7844 -28.7047 -28.7047 -20.1038 -20.1038 -19.9808 -19.9808 1.5689 1.5689 5.9276 5.9276 7.7725 7.7725 9.3771 9.3771 9.7550 9.7550 10.3912 10.3912 11.1045 11.1045 12.0961 12.0961 13.4944 13.4944 13.8737 13.8737 15.1222 15.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 0.5323 ( 2102 PWs) bands (ev): -55.7837 -55.7837 -28.7101 -28.7101 -20.1311 -20.1311 -19.9846 -19.9846 3.6159 3.6159 4.6742 4.6742 6.7471 6.7471 8.4645 8.4645 9.2351 9.2351 10.1246 10.1246 11.0980 11.0980 12.6578 12.6578 13.2559 13.2559 14.4947 14.4947 15.0895 15.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 0.7394 ( 2095 PWs) bands (ev): -55.7833 -55.7833 -28.7121 -28.7121 -20.1395 -20.1395 -19.9870 -19.9870 4.0070 4.0070 4.9670 4.9670 7.4709 7.4709 7.7085 7.7085 9.0926 9.0926 9.2396 9.2396 10.4656 10.4656 12.5229 12.5229 13.2482 13.2482 14.1013 14.1013 14.9634 14.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 0.9464 ( 2093 PWs) bands (ev): -55.7832 -55.7832 -28.7127 -28.7127 -20.1421 -20.1421 -19.9881 -19.9881 3.7986 3.7986 6.1067 6.1067 6.6334 6.6334 8.1882 8.1882 8.6207 8.6207 9.0691 9.0691 10.1638 10.1638 12.7507 12.7507 13.0670 13.0670 13.7213 13.7213 15.1816 15.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 1.1534 ( 2095 PWs) bands (ev): -55.7834 -55.7834 -28.7119 -28.7119 -20.1387 -20.1387 -19.9867 -19.9867 4.0747 4.0747 4.7620 4.7620 7.4827 7.4827 7.7028 7.7028 9.1380 9.1380 9.3576 9.3576 10.5555 10.5555 12.4846 12.4846 13.2914 13.2914 14.1894 14.1894 14.9448 14.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 1.3604 ( 2098 PWs) bands (ev): -55.7837 -55.7837 -28.7097 -28.7097 -20.1294 -20.1294 -19.9842 -19.9842 3.4489 3.4489 4.7969 4.7969 6.6310 6.6310 8.6060 8.6060 9.2563 9.2563 10.2110 10.2110 11.1495 11.1495 12.7748 12.7748 13.1655 13.1655 14.5304 14.5304 15.1209 15.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063-0.2957 ( 2102 PWs) bands (ev): -55.7841 -55.7841 -28.7073 -28.7073 -20.1168 -20.1168 -19.9827 -19.9827 2.5065 2.5065 5.5054 5.5054 6.3252 6.3252 9.3955 9.3955 9.6722 9.6722 10.3579 10.3579 11.2541 11.2541 12.3519 12.3519 13.5067 13.5067 14.5770 14.5770 15.0255 15.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063-0.0887 ( 2102 PWs) bands (ev): -55.7843 -55.7843 -28.7056 -28.7056 -20.1076 -20.1076 -19.9826 -19.9826 2.0286 2.0286 5.3352 5.3352 7.4637 7.4637 8.9687 8.9687 9.8567 9.8567 10.6724 10.6724 11.0763 11.0763 12.4148 12.4148 13.1617 13.1617 14.6154 14.6154 15.1930 15.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 0.1183 ( 2105 PWs) bands (ev): -55.7843 -55.7843 -28.7058 -28.7058 -20.1084 -20.1084 -19.9826 -19.9826 2.0660 2.0660 5.3582 5.3582 7.2823 7.2823 9.1359 9.1359 9.8099 9.8099 10.6288 10.6288 11.1027 11.1027 12.3600 12.3600 13.2343 13.2343 14.5819 14.5819 15.1377 15.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4063 0.3253 ( 2096 PWs) bands (ev): -55.7840 -55.7840 -28.7075 -28.7075 -20.1186 -20.1186 -19.9828 -19.9828 2.6146 2.6146 5.4729 5.4729 6.2616 6.2616 9.3314 9.3314 9.5861 9.5861 10.3780 10.3780 11.2584 11.2584 12.4344 12.4344 13.4635 13.4635 14.6349 14.6349 15.0173 15.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400-0.2662 ( 2100 PWs) bands (ev): -55.7837 -55.7837 -28.7100 -28.7100 -20.1310 -20.1310 -19.9841 -19.9841 3.1552 3.1552 5.1719 5.1719 7.1891 7.1891 8.2923 8.2923 9.3361 9.3361 10.1213 10.1213 10.4304 10.4304 13.0546 13.0546 13.2943 13.2943 14.3028 14.3028 15.2239 15.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400-0.0591 ( 2090 PWs) bands (ev): -55.7836 -55.7836 -28.7103 -28.7103 -20.1310 -20.1310 -19.9855 -19.9855 2.7549 2.7549 6.5220 6.5220 7.3255 7.3255 8.1842 8.1842 8.9399 8.9399 9.3359 9.3359 10.0135 10.0135 13.0005 13.0005 13.5701 13.5701 14.0148 14.0148 15.0008 15.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400 0.1479 ( 2096 PWs) bands (ev): -55.7836 -55.7836 -28.7102 -28.7102 -20.1311 -20.1311 -19.9851 -19.9851 2.8652 2.8652 5.9382 5.9382 7.7336 7.7336 7.8450 7.8450 9.1395 9.1395 9.6685 9.6685 10.0698 10.0698 12.9874 12.9874 13.3703 13.3703 14.2479 14.2479 15.0728 15.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400 0.3549 ( 2102 PWs) bands (ev): -55.7837 -55.7837 -28.7098 -28.7098 -20.1304 -20.1304 -19.9834 -19.9834 3.4741 3.4741 4.6439 4.6439 6.7467 6.7467 8.6362 8.6362 9.4040 9.4040 10.2438 10.2438 10.9445 10.9445 13.1843 13.1843 13.3788 13.3788 14.2208 14.2208 15.1380 15.1380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400 0.5619 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7090 -28.7090 -20.1263 -20.1263 -19.9831 -19.9831 3.6348 3.6348 4.5071 4.5071 5.8982 5.8982 9.3192 9.3192 9.5086 9.5086 10.3475 10.3475 11.5172 11.5172 12.9729 12.9729 13.3711 13.3711 14.4842 14.4842 15.1829 15.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400-1.0943 ( 2094 PWs) bands (ev): -55.7839 -55.7839 -28.7081 -28.7081 -20.1204 -20.1204 -19.9846 -19.9846 3.0312 3.0312 5.1398 5.1398 6.1521 6.1521 8.6795 8.6795 9.8188 9.8188 10.5162 10.5162 11.3354 11.3354 12.6125 12.6125 13.0687 13.0687 14.3462 14.3462 15.8704 15.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400-0.8872 ( 2106 PWs) bands (ev): -55.7840 -55.7840 -28.7080 -28.7080 -20.1187 -20.1187 -19.9853 -19.9853 2.8925 2.8925 5.0678 5.0678 7.0053 7.0053 7.7945 7.7945 10.0781 10.0781 10.5219 10.5219 11.2175 11.2175 12.4512 12.4512 13.1138 13.1138 14.3315 14.3315 16.0761 16.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400-0.6802 ( 2099 PWs) bands (ev): -55.7839 -55.7839 -28.7085 -28.7085 -20.1228 -20.1228 -19.9839 -19.9839 3.2362 3.2362 5.0837 5.0837 5.7427 5.7427 9.2131 9.2131 9.6098 9.6098 10.4160 10.4160 11.4566 11.4566 12.7669 12.7669 13.1018 13.1018 14.4378 14.4378 15.6023 15.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5400-0.4732 ( 2095 PWs) bands (ev): -55.7837 -55.7837 -28.7093 -28.7093 -20.1284 -20.1284 -19.9829 -19.9829 3.9788 3.9788 4.0689 4.0689 6.2168 6.2168 9.0638 9.0638 9.4719 9.4719 10.3364 10.3364 11.4047 11.4047 13.2321 13.2321 13.4423 13.4423 14.3034 14.3034 14.9552 14.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823-0.1331 ( 2094 PWs) bands (ev): -55.7839 -55.7839 -28.7078 -28.7078 -20.1195 -20.1195 -19.9822 -19.9822 1.9758 1.9758 6.7575 6.7575 8.0543 8.0543 8.3016 8.3016 9.1865 9.1865 9.4579 9.4579 10.2829 10.2829 12.7702 12.7702 13.5472 13.5472 14.4340 14.4340 15.5589 15.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823 0.0739 ( 2095 PWs) bands (ev): -55.7839 -55.7839 -28.7077 -28.7077 -20.1186 -20.1186 -19.9824 -19.9824 1.8993 1.8993 7.1160 7.1160 7.9676 7.9676 8.4848 8.4848 8.9540 8.9540 9.2370 9.2370 10.2669 10.2669 12.9771 12.9771 13.6159 13.6159 14.1630 14.1630 15.4798 15.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823 0.2810 ( 2100 PWs) bands (ev): -55.7839 -55.7839 -28.7084 -28.7084 -20.1235 -20.1235 -19.9818 -19.9818 2.3533 2.3533 5.8842 5.8842 7.3365 7.3365 8.6428 8.6428 9.6737 9.6737 9.9037 9.9037 10.4812 10.4812 12.6677 12.6677 13.4862 13.4862 14.6602 14.6602 15.3797 15.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823 0.4880 ( 2097 PWs) bands (ev): -55.7837 -55.7837 -28.7094 -28.7094 -20.1290 -20.1290 -19.9826 -19.9826 3.2965 3.2965 4.8820 4.8820 6.3060 6.3060 9.1989 9.1989 9.5134 9.5134 10.1347 10.1347 10.9926 10.9926 13.3030 13.3030 13.7732 13.7732 14.0785 14.0785 14.7252 14.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823 0.6950 ( 2095 PWs) bands (ev): -55.7836 -55.7836 -28.7102 -28.7102 -20.1312 -20.1312 -19.9853 -19.9853 4.2060 4.2060 4.5968 4.5968 5.6430 5.6430 8.6578 8.6578 9.6678 9.6678 10.2090 10.2090 10.9803 10.9803 12.9253 12.9253 13.2938 13.2938 13.8166 13.8166 15.4356 15.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823-0.9612 ( 2092 PWs) bands (ev): -55.7836 -55.7836 -28.7105 -28.7105 -20.1312 -20.1312 -19.9873 -19.9873 3.9390 3.9390 5.0476 5.0476 6.5473 6.5473 7.0418 7.0418 10.0084 10.0084 10.1393 10.1393 10.9187 10.9187 12.5271 12.5271 13.0580 13.0580 13.8297 13.8297 16.1195 16.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823-0.7542 ( 2101 PWs) bands (ev): -55.7836 -55.7836 -28.7104 -28.7104 -20.1313 -20.1313 -19.9862 -19.9862 4.0901 4.0901 4.9025 4.9025 5.6524 5.6524 8.2470 8.2470 9.7685 9.7685 10.2144 10.2144 10.9542 10.9542 12.7580 12.7580 13.2492 13.2492 13.7508 13.7508 15.5956 15.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823-0.5471 ( 2096 PWs) bands (ev): -55.7837 -55.7837 -28.7097 -28.7097 -20.1300 -20.1300 -19.9833 -19.9833 3.6421 3.6421 4.6558 4.6558 6.0608 6.0608 9.2499 9.2499 9.4672 9.4672 10.1623 10.1623 11.0211 11.0211 13.3047 13.3047 13.5910 13.5910 14.0252 14.0252 14.9313 14.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3823-0.3401 ( 2095 PWs) bands (ev): -55.7838 -55.7838 -28.7086 -28.7086 -20.1252 -20.1252 -19.9818 -19.9818 2.5761 2.5761 5.5670 5.5670 7.0249 7.0249 8.8109 8.8109 9.6710 9.6710 10.0173 10.0173 10.6680 10.6680 12.8241 12.8241 13.5482 13.5482 14.6079 14.6079 15.0680 15.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2246-0.0000 ( 2079 PWs) bands (ev): -55.7842 -55.7842 -28.7049 -28.7049 -20.1060 -20.1060 -19.9795 -19.9795 1.2626 1.2626 8.0792 8.0792 8.1318 8.1318 8.5070 8.5070 8.7487 8.7487 10.0696 10.0696 10.1493 10.1493 13.3378 13.3378 13.4120 13.4120 13.6240 13.6240 14.8912 14.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2246 0.2070 ( 2093 PWs) bands (ev): -55.7842 -55.7842 -28.7060 -28.7060 -20.1117 -20.1117 -19.9800 -19.9800 1.5367 1.5367 7.0278 7.0278 8.1917 8.1917 8.3650 8.3650 9.5045 9.5045 10.0196 10.0196 10.2882 10.2882 12.2196 12.2196 13.2708 13.2708 15.1482 15.1482 15.6147 15.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2246 0.4140 ( 2096 PWs) bands (ev): -55.7838 -55.7838 -28.7085 -28.7085 -20.1240 -20.1240 -19.9819 -19.9819 2.3345 2.3345 6.0175 6.0175 7.2494 7.2494 8.9471 8.9471 9.5423 9.5423 9.6793 9.6793 10.4027 10.4027 12.7408 12.7408 13.4373 13.4373 14.5895 14.5895 15.6540 15.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2246 0.6211 ( 2082 PWs) bands (ev): -55.7835 -55.7835 -28.7109 -28.7109 -20.1352 -20.1352 -19.9853 -19.9853 3.5698 3.5698 5.3148 5.3148 6.3686 6.3686 8.7991 8.7991 9.4181 9.4181 9.5973 9.5973 10.2903 10.2903 12.9054 12.9054 13.6028 13.6028 13.7322 13.7322 15.3951 15.3951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2246 0.8281 ( 2085 PWs) bands (ev): -55.7832 -55.7832 -28.7125 -28.7125 -20.1414 -20.1414 -19.9882 -19.9882 4.8545 4.8545 4.9802 4.9802 6.1012 6.1012 7.4445 7.4445 9.4989 9.4989 9.7085 9.7085 9.9692 9.9692 12.9106 12.9106 13.5034 13.5034 13.5890 13.5890 15.3622 15.3622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337 0.2662 ( 2099 PWs) bands (ev): -55.7841 -55.7841 -28.7067 -28.7067 -20.1149 -20.1149 -19.9811 -19.9811 1.8902 1.8902 6.3125 6.3125 7.4361 7.4361 8.6374 8.6374 9.8309 9.8309 10.2024 10.2024 10.6469 10.6469 12.0645 12.0645 13.5807 13.5807 14.4742 14.4742 15.7111 15.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337 0.4732 ( 2094 PWs) bands (ev): -55.7837 -55.7837 -28.7092 -28.7092 -20.1275 -20.1275 -19.9831 -19.9831 2.8125 2.8125 5.4064 5.4064 7.3098 7.3098 8.3065 8.3065 9.4214 9.4214 10.1947 10.1947 10.4975 10.4975 12.9558 12.9558 13.4244 13.4244 14.3861 14.3861 15.2698 15.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337 0.6802 ( 2093 PWs) bands (ev): -55.7834 -55.7834 -28.7116 -28.7116 -20.1377 -20.1377 -19.9864 -19.9864 4.1164 4.1164 4.7150 4.7150 6.8193 6.8193 8.2421 8.2421 9.0686 9.0686 9.7776 9.7776 10.4044 10.4044 12.6925 12.6925 13.3425 13.3425 13.9538 13.9538 15.2450 15.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337 0.8872 ( 2089 PWs) bands (ev): -55.7832 -55.7832 -28.7127 -28.7127 -20.1420 -20.1420 -19.9884 -19.9884 4.3564 4.3564 5.4625 5.4625 6.5128 6.5128 7.3847 7.3847 8.9418 8.9418 9.6003 9.6003 10.3526 10.3526 12.7114 12.7114 13.2413 13.2413 13.6724 13.6724 15.4033 15.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337 1.0943 ( 2092 PWs) bands (ev): -55.7833 -55.7833 -28.7123 -28.7123 -20.1403 -20.1403 -19.9875 -19.9875 4.4542 4.4542 4.8127 4.8127 6.6409 6.6409 7.9539 7.9539 8.9369 8.9369 9.6679 9.6679 10.3827 10.3827 12.6483 12.6483 13.4076 13.4076 13.6419 13.6419 15.3587 15.3587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337-0.5619 ( 2094 PWs) bands (ev): -55.7836 -55.7836 -28.7103 -28.7103 -20.1325 -20.1325 -19.9845 -19.9845 3.3377 3.3377 5.0641 5.0641 7.1170 7.1170 8.2935 8.2935 9.2953 9.2953 10.0566 10.0566 10.4163 10.4163 12.9837 12.9837 13.3060 13.3060 14.2558 14.2558 15.1990 15.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337-0.3549 ( 2101 PWs) bands (ev): -55.7840 -55.7840 -28.7078 -28.7078 -20.1203 -20.1203 -19.9818 -19.9818 2.2285 2.2285 5.9272 5.9272 7.4116 7.4116 8.4493 8.4493 9.6724 9.6724 10.2146 10.2146 10.6385 10.6385 12.3905 12.3905 13.6210 13.6210 14.4430 14.4430 15.6623 15.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337-0.1479 ( 2095 PWs) bands (ev): -55.7842 -55.7842 -28.7057 -28.7057 -20.1091 -20.1091 -19.9806 -19.9806 1.5836 1.5836 6.6396 6.6396 7.6724 7.6724 8.9257 8.9257 9.5888 9.5888 10.0815 10.0815 10.6686 10.6686 12.1987 12.1987 13.5359 13.5359 14.3644 14.3644 15.3971 15.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1337 0.0591 ( 2091 PWs) bands (ev): -55.7843 -55.7843 -28.7052 -28.7052 -20.1067 -20.1067 -19.9805 -19.9805 1.4672 1.4672 6.7044 6.7044 8.0168 8.0168 9.0621 9.0621 9.2520 9.2520 9.9316 9.9316 10.6841 10.6841 12.6727 12.6727 13.3892 13.3892 14.1716 14.1716 15.1684 15.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240 0.3993 ( 2096 PWs) bands (ev): -55.7839 -55.7839 -28.7079 -28.7079 -20.1197 -20.1197 -19.9834 -19.9834 2.3209 2.3209 6.0957 6.0957 7.0412 7.0412 8.7310 8.7310 9.1515 9.1515 10.2956 10.2956 10.4850 10.4850 12.8437 12.8437 13.3645 13.3645 14.5761 14.5761 15.2715 15.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240 0.6063 ( 2094 PWs) bands (ev): -55.7834 -55.7834 -28.7115 -28.7115 -20.1369 -20.1369 -19.9867 -19.9867 3.5063 3.5063 5.5395 5.5395 7.2907 7.2907 7.8830 7.8830 9.0271 9.0271 9.3526 9.3526 10.3668 10.3668 12.7097 12.7097 13.3064 13.3064 14.0723 14.0723 14.9913 14.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240 0.8133 ( 2092 PWs) bands (ev): -55.7831 -55.7831 -28.7139 -28.7139 -20.1478 -20.1478 -19.9890 -19.9890 4.7404 4.7404 5.3169 5.3169 6.7556 6.7556 7.8485 7.8485 8.4492 8.4492 9.1707 9.1707 10.1655 10.1655 12.3110 12.3110 12.9677 12.9677 13.7798 13.7798 15.1331 15.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240 1.0203 ( 2095 PWs) bands (ev): -55.7831 -55.7831 -28.7141 -28.7141 -20.1486 -20.1486 -19.9892 -19.9892 4.7972 4.7972 5.4339 5.4339 6.6364 6.6364 7.7475 7.7475 8.4713 8.4713 9.1908 9.1908 10.1446 10.1446 12.2248 12.2248 13.0098 13.0098 13.7569 13.7569 15.1646 15.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240 1.2274 ( 2093 PWs) bands (ev): -55.7834 -55.7834 -28.7120 -28.7120 -20.1390 -20.1390 -19.9871 -19.9871 3.7010 3.7010 5.4574 5.4574 7.2699 7.2699 7.8807 7.8807 8.9876 8.9876 9.2167 9.2167 10.3428 10.3428 12.6548 12.6548 13.2487 13.2487 13.9903 13.9903 15.0047 15.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240-0.4288 ( 2096 PWs) bands (ev): -55.7839 -55.7839 -28.7085 -28.7085 -20.1223 -20.1223 -19.9838 -19.9838 2.4666 2.4666 6.0510 6.0510 7.0376 7.0376 8.5689 8.5689 9.1258 9.1258 10.2078 10.2078 10.4475 10.4475 12.9640 12.9640 13.2914 13.2914 14.5503 14.5503 15.2376 15.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240-0.2218 ( 2098 PWs) bands (ev): -55.7843 -55.7843 -28.7051 -28.7051 -20.1056 -20.1056 -19.9811 -19.9811 1.6458 1.6458 5.9676 5.9676 7.6310 7.6310 9.3384 9.3384 9.6719 9.6719 10.3816 10.3816 11.0170 11.0170 12.1507 12.1507 13.5005 13.5005 14.0342 14.0342 15.2033 15.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240-0.0148 ( 2094 PWs) bands (ev): -55.7845 -55.7845 -28.7035 -28.7035 -20.0978 -20.0978 -19.9799 -19.9799 1.3359 1.3359 5.7920 5.7920 8.4167 8.4167 9.4734 9.4734 9.7225 9.7225 10.4555 10.4555 11.4599 11.4599 12.5418 12.5418 12.7571 12.7571 13.5411 13.5411 14.6463 14.6463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0240 0.1922 ( 2099 PWs) bands (ev): -55.7844 -55.7844 -28.7047 -28.7047 -20.1038 -20.1038 -19.9808 -19.9808 1.5689 1.5689 5.9276 5.9276 7.7725 7.7725 9.3771 9.3771 9.7550 9.7550 10.3912 10.3912 11.1045 11.1045 12.0961 12.0961 13.4944 13.4944 13.8737 13.8737 15.1222 15.1222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 0.5323 ( 2095 PWs) bands (ev): -55.7836 -55.7836 -28.7105 -28.7105 -20.1311 -20.1311 -19.9866 -19.9866 3.2160 3.2160 5.9195 5.9195 6.8864 6.8864 7.4649 7.4649 9.4671 9.4671 9.6478 9.6478 10.6959 10.6959 12.8004 12.8004 13.1935 13.1935 14.0680 14.0680 15.5035 15.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 0.7394 ( 2091 PWs) bands (ev): -55.7831 -55.7831 -28.7137 -28.7137 -20.1468 -20.1468 -19.9890 -19.9890 4.5162 4.5162 5.7327 5.7327 6.4206 6.4206 8.0439 8.0439 8.2337 8.2337 9.2608 9.2608 10.2477 10.2477 12.3770 12.3770 13.1228 13.1228 13.6157 13.6157 15.3112 15.3113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 0.9464 ( 2086 PWs) bands (ev): -55.7829 -55.7829 -28.7148 -28.7148 -20.1521 -20.1521 -19.9897 -19.9897 5.0568 5.0568 6.2046 6.2046 6.3500 6.3500 6.7225 6.7225 8.9226 8.9226 9.2189 9.2189 9.9418 9.9418 11.6735 11.6735 13.1896 13.1896 13.8389 13.8389 15.1131 15.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9833 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 1.1534 ( 2095 PWs) bands (ev): -55.7832 -55.7832 -28.7134 -28.7134 -20.1451 -20.1451 -19.9888 -19.9888 4.3333 4.3333 5.7550 5.7550 6.4684 6.4684 8.0079 8.0079 8.3501 8.3501 9.2854 9.2854 10.3190 10.3190 12.4651 12.4651 13.2121 13.2121 13.5654 13.5654 15.3009 15.3009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 1.3604 ( 2093 PWs) bands (ev): -55.7836 -55.7836 -28.7099 -28.7099 -20.1283 -20.1283 -19.9861 -19.9861 3.0461 3.0461 5.8918 5.8918 6.9758 6.9758 7.4900 7.4900 9.5304 9.5304 9.8118 9.8118 10.7281 10.7281 12.9009 12.9009 13.1328 13.1328 14.1248 14.1248 15.6156 15.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817-0.2957 ( 2105 PWs) bands (ev): -55.7842 -55.7842 -28.7060 -28.7060 -20.1090 -20.1090 -19.9831 -19.9831 2.0817 2.0817 5.3781 5.3781 7.7027 7.7027 8.4401 8.4401 9.8944 9.8944 10.6953 10.6953 10.9353 10.9353 12.5917 12.5917 13.1033 13.1033 14.8120 14.8120 15.2934 15.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817-0.0887 ( 2101 PWs) bands (ev): -55.7846 -55.7846 -28.7033 -28.7033 -20.0962 -20.0962 -19.9810 -19.9810 1.5900 1.5900 5.0083 5.0083 8.4024 8.4024 9.6818 9.6818 9.9565 9.9565 10.7104 10.7104 11.7447 11.7447 12.3039 12.3039 12.6349 12.6349 13.2873 13.2873 15.0060 15.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2388 0.2388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 0.1183 ( 2101 PWs) bands (ev): -55.7846 -55.7846 -28.7036 -28.7036 -20.0973 -20.0973 -19.9811 -19.9811 1.6285 1.6285 5.0381 5.0381 8.3264 8.3264 9.5445 9.5445 9.9686 9.9686 10.7169 10.7169 11.6284 11.6284 12.3212 12.3212 12.6988 12.6988 13.4803 13.4803 15.0906 15.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1817 0.3253 ( 2099 PWs) bands (ev): -55.7842 -55.7842 -28.7065 -28.7065 -20.1115 -20.1115 -19.9834 -19.9834 2.1926 2.1926 5.4565 5.4565 7.5916 7.5916 8.2562 8.2562 9.8510 9.8510 10.6479 10.6479 10.8494 10.8494 12.6666 12.6666 13.1565 13.1565 14.7689 14.7689 15.3618 15.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 0.6654 ( 2091 PWs) bands (ev): -55.7833 -55.7833 -28.7124 -28.7124 -20.1409 -20.1409 -19.9879 -19.9879 4.4272 4.4272 4.9946 4.9946 6.5962 6.5962 7.8040 7.8040 8.9276 8.9276 9.6451 9.6451 10.3732 10.3732 12.6569 12.6569 13.4159 13.4159 13.5802 13.5802 15.3835 15.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 0.8725 ( 2095 PWs) bands (ev): -55.7830 -55.7830 -28.7142 -28.7142 -20.1492 -20.1492 -19.9892 -19.9892 4.5304 4.5304 5.9623 5.9623 6.5987 6.5987 7.5743 7.5743 8.6207 8.6207 9.2509 9.2509 9.6511 9.6511 12.4588 12.4588 13.0737 13.0737 13.8418 13.8418 15.0790 15.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 1.0795 ( 2088 PWs) bands (ev): -55.7831 -55.7831 -28.7137 -28.7137 -20.1468 -20.1468 -19.9888 -19.9888 4.6111 4.6111 5.3695 5.3695 6.7286 6.7286 8.0713 8.0713 8.2133 8.2133 9.4174 9.4174 9.8950 9.8950 12.8133 12.8133 12.9360 12.9360 13.7220 13.7220 15.1935 15.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 1.2865 ( 2092 PWs) bands (ev): -55.7835 -55.7835 -28.7111 -28.7111 -20.1348 -20.1348 -19.9869 -19.9869 3.9081 3.9081 5.1917 5.1917 6.2988 6.2988 7.8694 7.8694 9.3690 9.3690 9.9175 9.9175 10.8034 10.8034 12.5726 12.5726 13.2621 13.2621 13.8567 13.8567 15.6612 15.6612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 1.4935 ( 2100 PWs) bands (ev): -55.7840 -55.7840 -28.7076 -28.7076 -20.1173 -20.1173 -19.9845 -19.9845 2.8537 2.8537 5.0279 5.0279 6.4832 6.4832 8.5981 8.5981 9.9588 9.9588 10.6090 10.6090 11.3169 11.3169 12.4868 12.4868 13.0932 13.0932 14.4994 14.4994 15.8253 15.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395-0.1627 ( 2099 PWs) bands (ev): -55.7844 -55.7844 -28.7046 -28.7046 -20.1023 -20.1023 -19.9828 -19.9828 2.2110 2.2110 4.4937 4.4937 7.5901 7.5901 9.5600 9.5600 10.0153 10.0153 10.8042 10.8042 11.5275 11.5275 12.1283 12.1283 12.8317 12.8317 14.4445 14.4445 15.4819 15.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 0.0444 ( 2107 PWs) bands (ev): -55.7845 -55.7845 -28.7039 -28.7039 -20.0984 -20.0984 -19.9824 -19.9824 2.0630 2.0630 4.3648 4.3648 8.1151 8.1151 9.4544 9.4544 10.1999 10.1999 10.8744 10.8744 11.6315 11.6315 12.0273 12.0273 12.6207 12.6207 14.1062 14.1062 15.6928 15.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3395 0.2514 ( 2106 PWs) bands (ev): -55.7843 -55.7843 -28.7058 -28.7058 -20.1079 -20.1079 -19.9834 -19.9834 2.4293 2.4293 4.6822 4.6822 7.0990 7.0990 9.1722 9.1722 10.1086 10.1086 10.7495 10.7495 11.4195 11.4195 12.2230 12.2230 13.0056 13.0056 14.9414 14.9414 15.2155 15.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3395 0.4584 ( 2090 PWs) bands (ev): -55.7838 -55.7838 -28.7091 -28.7091 -20.1249 -20.1249 -19.9854 -19.9854 3.2625 3.2625 5.2693 5.2693 6.1655 6.1655 8.2243 8.2243 9.7411 9.7411 10.3498 10.3498 11.2170 11.2170 12.6382 12.6382 13.0693 13.0693 14.0877 14.0877 15.9557 15.9557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069-0.1331 ( 2094 PWs) bands (ev): -55.7833 -55.7833 -28.7124 -28.7124 -20.1409 -20.1409 -19.9872 -19.9872 3.6010 3.6010 5.9171 5.9171 7.0278 7.0278 8.1695 8.1695 8.6653 8.6653 9.5667 9.5667 9.7676 9.7676 12.4127 12.4127 13.5701 13.5701 13.9464 13.9464 15.1983 15.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069 0.0739 ( 2096 PWs) bands (ev): -55.7833 -55.7833 -28.7126 -28.7126 -20.1417 -20.1417 -19.9875 -19.9875 3.5286 3.5286 6.3217 6.3217 7.0829 7.0829 7.9137 7.9137 8.6296 8.6296 9.4872 9.4872 9.6815 9.6815 12.2171 12.2171 13.6865 13.6865 13.9969 13.9969 15.0849 15.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069 0.2810 ( 2089 PWs) bands (ev): -55.7834 -55.7834 -28.7113 -28.7113 -20.1365 -20.1365 -19.9859 -19.9859 3.9545 3.9545 4.9583 4.9583 6.3515 6.3515 8.5446 8.5446 9.2566 9.2566 9.9455 9.9455 10.2325 10.2325 12.9051 12.9051 13.4317 13.4317 13.7773 13.7773 15.3940 15.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069 0.4880 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7091 -28.7091 -20.1260 -20.1260 -19.9843 -19.9843 3.8594 3.8594 4.7436 4.7436 5.3186 5.3186 9.0985 9.0985 9.8342 9.8342 10.3546 10.3546 11.4305 11.4305 12.9681 12.9681 13.1698 13.1698 14.1654 14.1654 15.0624 15.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069 0.6950 ( 2103 PWs) bands (ev): -55.7841 -55.7841 -28.7068 -28.7068 -20.1136 -20.1136 -19.9840 -19.9840 3.1323 3.1323 4.3211 4.3211 6.1987 6.1987 9.6174 9.6174 9.8780 9.8780 10.6920 10.6920 11.6899 11.6899 12.4062 12.4062 12.9509 12.9509 14.6732 14.6732 15.9017 15.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069-0.9612 ( 2109 PWs) bands (ev): -55.7843 -55.7843 -28.7057 -28.7057 -20.1068 -20.1068 -19.9843 -19.9843 2.8309 2.8309 4.0094 4.0094 7.5730 7.5730 8.3740 8.3740 10.6898 10.6898 10.9991 10.9991 11.5677 11.5677 11.7277 11.7277 12.8262 12.8262 15.5382 15.5382 15.6915 15.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5223 0.5223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069-0.7542 ( 2103 PWs) bands (ev): -55.7842 -55.7842 -28.7063 -28.7063 -20.1107 -20.1107 -19.9841 -19.9841 2.9997 2.9997 4.1839 4.1839 6.6019 6.6019 9.2997 9.2997 10.1202 10.1202 10.8177 10.8177 11.6693 11.6693 12.2289 12.2289 12.8626 12.8626 14.8967 14.8967 15.8202 15.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069-0.5471 ( 2102 PWs) bands (ev): -55.7839 -55.7839 -28.7084 -28.7084 -20.1224 -20.1224 -19.9841 -19.9841 3.6127 3.6127 4.7557 4.7557 5.3584 5.3584 9.2948 9.2948 9.9287 9.9287 10.4338 10.4338 11.5906 11.5906 12.7801 12.7801 13.1729 13.1729 14.3927 14.3927 15.0757 15.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6069-0.3401 ( 2098 PWs) bands (ev): -55.7835 -55.7835 -28.7108 -28.7108 -20.1341 -20.1341 -19.9855 -19.9855 4.1561 4.1561 4.6171 4.6171 6.0167 6.0167 8.6789 8.6789 9.4538 9.4538 10.0811 10.0811 10.6070 10.6070 12.9719 12.9719 13.4095 13.4095 13.7895 13.7895 15.4557 15.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4492-0.0000 ( 2097 PWs) bands (ev): -55.7836 -55.7836 -28.7103 -28.7103 -20.1310 -20.1310 -19.9852 -19.9852 2.5678 2.5678 7.1968 7.1968 7.6290 7.6290 7.8942 7.8942 8.5921 8.5921 9.2757 9.2757 10.0966 10.0966 12.4068 12.4068 13.8600 13.8600 14.0732 14.0732 15.0074 15.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4492 0.2070 ( 2085 PWs) bands (ev): -55.7836 -55.7836 -28.7100 -28.7100 -20.1310 -20.1310 -19.9841 -19.9841 2.8286 2.8286 5.9317 5.9317 7.0683 7.0683 8.9418 8.9418 9.0625 9.0625 9.4296 9.4296 10.2511 10.2511 12.8104 12.8104 13.6972 13.6972 13.8333 13.8333 15.5661 15.5661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4492 0.4140 ( 2095 PWs) bands (ev): -55.7837 -55.7837 -28.7095 -28.7095 -20.1295 -20.1295 -19.9831 -19.9831 3.5849 3.5849 4.8094 4.8094 5.8237 5.8237 9.4068 9.4068 9.6817 9.6817 10.0064 10.0064 11.0421 11.0421 13.3147 13.3147 13.8590 13.8590 13.9251 13.9251 14.7415 14.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4492 0.6211 ( 2114 PWs) bands (ev): -55.7839 -55.7839 -28.7089 -28.7089 -20.1247 -20.1247 -19.9840 -19.9840 4.0434 4.0434 4.6022 4.6022 4.9982 4.9982 9.4068 9.4068 9.9682 9.9682 10.3555 10.3555 11.5501 11.5501 12.9378 12.9378 13.3966 13.3966 14.3876 14.3876 14.6074 14.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4492 0.8281 ( 2110 PWs) bands (ev): -55.7840 -55.7840 -28.7082 -28.7082 -20.1195 -20.1195 -19.9858 -19.9858 3.6675 3.6675 4.1977 4.1977 6.3889 6.3889 8.1109 8.1109 10.4668 10.4668 10.6131 10.6131 11.5751 11.5751 12.1108 12.1108 13.1478 13.1478 14.2415 14.2415 15.6105 15.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914 0.1331 ( 2094 PWs) bands (ev): -55.7839 -55.7839 -28.7078 -28.7078 -20.1195 -20.1195 -19.9822 -19.9822 1.9758 1.9758 6.7575 6.7575 8.0543 8.0543 8.3016 8.3016 9.1865 9.1865 9.4579 9.4579 10.2829 10.2829 12.7702 12.7702 13.5472 13.5472 14.4340 14.4340 15.5589 15.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914 0.3401 ( 2095 PWs) bands (ev): -55.7838 -55.7838 -28.7086 -28.7086 -20.1252 -20.1252 -19.9818 -19.9818 2.5761 2.5761 5.5670 5.5670 7.0249 7.0249 8.8109 8.8109 9.6710 9.6710 10.0173 10.0173 10.6680 10.6680 12.8241 12.8241 13.5482 13.5482 14.6079 14.6079 15.0680 15.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914 0.5471 ( 2096 PWs) bands (ev): -55.7837 -55.7837 -28.7097 -28.7097 -20.1300 -20.1300 -19.9833 -19.9833 3.6421 3.6421 4.6558 4.6558 6.0608 6.0608 9.2499 9.2499 9.4672 9.4672 10.1623 10.1623 11.0211 11.0211 13.3047 13.3047 13.5910 13.5910 14.0252 14.0252 14.9313 14.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914 0.7542 ( 2101 PWs) bands (ev): -55.7836 -55.7836 -28.7104 -28.7104 -20.1313 -20.1313 -19.9862 -19.9862 4.0901 4.0901 4.9025 4.9025 5.6524 5.6524 8.2470 8.2470 9.7685 9.7685 10.2144 10.2144 10.9542 10.9542 12.7580 12.7580 13.2492 13.2492 13.7508 13.7508 15.5956 15.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914 0.9612 ( 2092 PWs) bands (ev): -55.7836 -55.7836 -28.7105 -28.7105 -20.1312 -20.1312 -19.9873 -19.9873 3.9390 3.9390 5.0476 5.0476 6.5473 6.5473 7.0418 7.0418 10.0084 10.0084 10.1393 10.1393 10.9187 10.9187 12.5271 12.5271 13.0580 13.0580 13.8297 13.8297 16.1195 16.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914-0.6950 ( 2095 PWs) bands (ev): -55.7836 -55.7836 -28.7102 -28.7102 -20.1312 -20.1312 -19.9853 -19.9853 4.2060 4.2060 4.5968 4.5968 5.6430 5.6430 8.6578 8.6578 9.6678 9.6678 10.2090 10.2090 10.9803 10.9803 12.9253 12.9253 13.2938 13.2938 13.8166 13.8166 15.4356 15.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914-0.4880 ( 2097 PWs) bands (ev): -55.7837 -55.7837 -28.7094 -28.7094 -20.1290 -20.1290 -19.9826 -19.9826 3.2965 3.2965 4.8820 4.8820 6.3060 6.3060 9.1989 9.1989 9.5134 9.5134 10.1347 10.1347 10.9926 10.9926 13.3030 13.3030 13.7732 13.7732 14.0785 14.0785 14.7252 14.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914-0.2810 ( 2100 PWs) bands (ev): -55.7839 -55.7839 -28.7084 -28.7084 -20.1235 -20.1235 -19.9818 -19.9818 2.3533 2.3533 5.8842 5.8842 7.3365 7.3365 8.6428 8.6428 9.6737 9.6737 9.9037 9.9037 10.4812 10.4812 12.6677 12.6677 13.4862 13.4862 14.6602 14.6602 15.3797 15.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2914-0.0739 ( 2095 PWs) bands (ev): -55.7839 -55.7839 -28.7077 -28.7077 -20.1186 -20.1186 -19.9824 -19.9824 1.8993 1.8993 7.1160 7.1160 7.9676 7.9676 8.4848 8.4848 8.9540 8.9540 9.2370 9.2370 10.2669 10.2669 12.9771 12.9771 13.6159 13.6159 14.1630 14.1630 15.4798 15.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006 0.3993 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7090 -28.7090 -20.1270 -20.1270 -19.9824 -19.9824 3.1547 3.1547 4.7380 4.7380 6.9687 6.9687 8.4371 8.4371 9.5249 9.5249 10.3853 10.3853 11.2703 11.2703 13.0054 13.0054 13.5535 13.5535 14.2895 14.2895 14.8981 14.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006 0.6063 ( 2104 PWs) bands (ev): -55.7837 -55.7837 -28.7100 -28.7100 -20.1307 -20.1307 -19.9839 -19.9839 3.8067 3.8067 4.2972 4.2972 6.8225 6.8225 8.4477 8.4477 9.3307 9.3307 10.2208 10.2208 11.2198 11.2198 12.7860 12.7860 13.3099 13.3099 14.5169 14.5169 15.0023 15.0023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006 0.8133 ( 2092 PWs) bands (ev): -55.7836 -55.7836 -28.7104 -28.7104 -20.1311 -20.1311 -19.9861 -19.9861 3.2961 3.2961 5.5952 5.5952 6.6794 6.6794 7.9894 7.9894 9.2488 9.2488 9.8681 9.8681 10.7860 10.7860 12.6701 12.6701 13.2767 13.2767 14.1088 14.1088 15.4371 15.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006 1.0203 ( 2091 PWs) bands (ev): -55.7836 -55.7836 -28.7104 -28.7104 -20.1311 -20.1311 -19.9863 -19.9863 3.2611 3.2611 5.7339 5.7339 6.7176 6.7176 7.8196 7.8196 9.3091 9.3091 9.8049 9.8049 10.7467 10.7467 12.7099 12.7099 13.2621 13.2621 14.0768 14.0768 15.4707 15.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006 1.2274 ( 2104 PWs) bands (ev): -55.7837 -55.7837 -28.7101 -28.7101 -20.1309 -20.1309 -19.9842 -19.9842 3.7073 3.7073 4.4834 4.4834 6.7841 6.7841 8.4625 8.4625 9.2843 9.2843 10.1731 10.1731 11.1628 11.1628 12.7106 12.7106 13.2772 13.2772 14.5330 14.5330 15.0282 15.0282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006-0.4288 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7091 -28.7091 -20.1277 -20.1277 -19.9825 -19.9825 3.2939 3.2939 4.5854 4.5854 6.9693 6.9693 8.4125 8.4125 9.5044 9.5044 10.3845 10.3845 11.3062 11.3062 13.1262 13.1262 13.4795 13.4795 14.3064 14.3064 14.8452 14.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006-0.2218 ( 2089 PWs) bands (ev): -55.7839 -55.7839 -28.7081 -28.7081 -20.1218 -20.1218 -19.9828 -19.9828 2.5102 2.5102 5.7123 5.7123 6.9196 6.9196 8.7424 8.7424 9.3410 9.3410 10.3569 10.3569 10.7430 10.7430 12.6569 12.6569 13.4287 13.4287 14.5782 14.5782 15.1807 15.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006-0.0148 ( 2093 PWs) bands (ev): -55.7839 -55.7839 -28.7077 -28.7077 -20.1183 -20.1183 -19.9837 -19.9837 2.2146 2.2146 6.2666 6.2666 7.4341 7.4341 8.2211 8.2211 9.3459 9.3459 10.0111 10.0111 10.4678 10.4678 13.1766 13.1766 13.3035 13.3035 14.3684 14.3684 15.4479 15.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2006 0.1922 ( 2095 PWs) bands (ev): -55.7839 -55.7839 -28.7081 -28.7081 -20.1210 -20.1210 -19.9830 -19.9830 2.4368 2.4368 5.8602 5.8602 6.9368 6.9368 8.7914 8.7914 9.2414 9.2414 10.3568 10.3568 10.6344 10.6344 12.6969 12.6969 13.4002 13.4002 14.6141 14.6141 15.1903 15.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 0.5323 ( 2102 PWs) bands (ev): -55.7837 -55.7837 -28.7101 -28.7101 -20.1311 -20.1311 -19.9846 -19.9846 3.6159 3.6159 4.6742 4.6742 6.7471 6.7471 8.4645 8.4645 9.2351 9.2351 10.1246 10.1246 11.0980 11.0980 12.6578 12.6578 13.2559 13.2559 14.4947 14.4947 15.0895 15.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 0.7394 ( 2095 PWs) bands (ev): -55.7833 -55.7833 -28.7121 -28.7121 -20.1395 -20.1395 -19.9870 -19.9870 4.0070 4.0070 4.9670 4.9670 7.4709 7.4709 7.7085 7.7085 9.0926 9.0926 9.2396 9.2396 10.4656 10.4656 12.5229 12.5229 13.2482 13.2482 14.1013 14.1013 14.9634 14.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 0.9464 ( 2093 PWs) bands (ev): -55.7832 -55.7832 -28.7127 -28.7127 -20.1421 -20.1421 -19.9881 -19.9881 3.7986 3.7986 6.1067 6.1067 6.6334 6.6334 8.1882 8.1882 8.6207 8.6207 9.0691 9.0691 10.1638 10.1638 12.7507 12.7507 13.0670 13.0670 13.7213 13.7213 15.1816 15.1816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 1.1534 ( 2095 PWs) bands (ev): -55.7834 -55.7834 -28.7119 -28.7119 -20.1387 -20.1387 -19.9867 -19.9867 4.0747 4.0747 4.7620 4.7620 7.4827 7.4827 7.7028 7.7028 9.1380 9.1380 9.3576 9.3576 10.5555 10.5555 12.4846 12.4846 13.2914 13.2914 14.1894 14.1894 14.9448 14.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 1.3604 ( 2098 PWs) bands (ev): -55.7837 -55.7837 -28.7097 -28.7097 -20.1294 -20.1294 -19.9842 -19.9842 3.4489 3.4489 4.7969 4.7969 6.6310 6.6310 8.6060 8.6060 9.2563 9.2563 10.2110 10.2110 11.1495 11.1495 12.7748 12.7748 13.1655 13.1655 14.5304 14.5304 15.1209 15.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429-0.2957 ( 2102 PWs) bands (ev): -55.7841 -55.7841 -28.7073 -28.7073 -20.1168 -20.1168 -19.9827 -19.9827 2.5065 2.5065 5.5054 5.5054 6.3252 6.3252 9.3955 9.3955 9.6722 9.6722 10.3579 10.3579 11.2541 11.2541 12.3519 12.3519 13.5067 13.5067 14.5770 14.5770 15.0255 15.0255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429-0.0887 ( 2102 PWs) bands (ev): -55.7843 -55.7843 -28.7056 -28.7056 -20.1076 -20.1076 -19.9826 -19.9826 2.0286 2.0286 5.3352 5.3352 7.4637 7.4637 8.9687 8.9687 9.8567 9.8567 10.6724 10.6724 11.0763 11.0763 12.4148 12.4148 13.1617 13.1617 14.6154 14.6154 15.1930 15.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 0.1183 ( 2105 PWs) bands (ev): -55.7843 -55.7843 -28.7058 -28.7058 -20.1084 -20.1084 -19.9826 -19.9826 2.0660 2.0660 5.3582 5.3582 7.2823 7.2823 9.1359 9.1359 9.8099 9.8099 10.6288 10.6288 11.1027 11.1027 12.3600 12.3600 13.2343 13.2343 14.5819 14.5819 15.1377 15.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0429 0.3253 ( 2096 PWs) bands (ev): -55.7840 -55.7840 -28.7075 -28.7075 -20.1186 -20.1186 -19.9828 -19.9828 2.6146 2.6146 5.4729 5.4729 6.2616 6.2616 9.3314 9.3314 9.5861 9.5861 10.3780 10.3780 11.2584 11.2584 12.4344 12.4344 13.4635 13.4635 14.6349 14.6349 15.0173 15.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 0.6654 ( 2091 PWs) bands (ev): -55.7833 -55.7833 -28.7124 -28.7124 -20.1409 -20.1409 -19.9879 -19.9879 4.4272 4.4272 4.9946 4.9946 6.5962 6.5962 7.8040 7.8040 8.9276 8.9276 9.6451 9.6451 10.3732 10.3732 12.6569 12.6569 13.4159 13.4159 13.5802 13.5802 15.3835 15.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 0.8725 ( 2095 PWs) bands (ev): -55.7830 -55.7830 -28.7142 -28.7142 -20.1492 -20.1492 -19.9892 -19.9892 4.5304 4.5304 5.9623 5.9623 6.5987 6.5987 7.5743 7.5743 8.6207 8.6207 9.2509 9.2509 9.6511 9.6511 12.4588 12.4588 13.0737 13.0737 13.8418 13.8418 15.0790 15.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 1.0795 ( 2088 PWs) bands (ev): -55.7831 -55.7831 -28.7137 -28.7137 -20.1468 -20.1468 -19.9888 -19.9888 4.6111 4.6111 5.3695 5.3695 6.7286 6.7286 8.0713 8.0713 8.2133 8.2133 9.4174 9.4174 9.8950 9.8950 12.8133 12.8133 12.9360 12.9360 13.7220 13.7220 15.1935 15.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 1.2865 ( 2092 PWs) bands (ev): -55.7835 -55.7835 -28.7111 -28.7111 -20.1348 -20.1348 -19.9869 -19.9869 3.9081 3.9081 5.1917 5.1917 6.2988 6.2988 7.8694 7.8694 9.3690 9.3690 9.9175 9.9175 10.8034 10.8034 12.5726 12.5726 13.2621 13.2621 13.8567 13.8567 15.6612 15.6612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 1.4935 ( 2100 PWs) bands (ev): -55.7840 -55.7840 -28.7076 -28.7076 -20.1173 -20.1173 -19.9845 -19.9845 2.8537 2.8537 5.0279 5.0279 6.4832 6.4832 8.5981 8.5981 9.9588 9.9588 10.6090 10.6090 11.3169 11.3169 12.4868 12.4868 13.0932 13.0932 14.4994 14.4994 15.8253 15.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149-0.1627 ( 2099 PWs) bands (ev): -55.7844 -55.7844 -28.7046 -28.7046 -20.1023 -20.1023 -19.9828 -19.9828 2.2110 2.2110 4.4937 4.4937 7.5901 7.5901 9.5600 9.5600 10.0153 10.0153 10.8042 10.8042 11.5275 11.5275 12.1283 12.1283 12.8317 12.8317 14.4445 14.4445 15.4819 15.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 0.0444 ( 2107 PWs) bands (ev): -55.7845 -55.7845 -28.7039 -28.7039 -20.0984 -20.0984 -19.9824 -19.9824 2.0630 2.0630 4.3648 4.3648 8.1151 8.1151 9.4544 9.4544 10.1999 10.1999 10.8744 10.8744 11.6315 11.6315 12.0273 12.0273 12.6207 12.6207 14.1062 14.1062 15.6928 15.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1149 0.2514 ( 2106 PWs) bands (ev): -55.7843 -55.7843 -28.7058 -28.7058 -20.1079 -20.1079 -19.9834 -19.9834 2.4293 2.4293 4.6822 4.6822 7.0990 7.0990 9.1722 9.1722 10.1086 10.1086 10.7495 10.7495 11.4195 11.4195 12.2230 12.2230 13.0056 13.0056 14.9414 14.9414 15.2155 15.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1149 0.4584 ( 2090 PWs) bands (ev): -55.7838 -55.7838 -28.7091 -28.7091 -20.1249 -20.1249 -19.9854 -19.9854 3.2625 3.2625 5.2693 5.2693 6.1655 6.1655 8.2243 8.2243 9.7411 9.7411 10.3498 10.3498 11.2170 11.2170 12.6382 12.6382 13.0693 13.0693 14.0877 14.0877 15.9557 15.9557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 0.7985 ( 2083 PWs) bands (ev): -55.7830 -55.7830 -28.7143 -28.7143 -20.1496 -20.1496 -19.9894 -19.9894 4.9959 4.9959 5.7082 5.7082 6.2896 6.2896 7.6406 7.6406 8.2477 8.2477 9.3824 9.3824 9.6036 9.6036 13.1409 13.1409 13.4088 13.4088 13.5620 13.5620 14.9552 14.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 1.0055 ( 2083 PWs) bands (ev): -55.7829 -55.7829 -28.7146 -28.7146 -20.1514 -20.1514 -19.9896 -19.9896 4.9674 4.9674 6.0681 6.0681 6.2553 6.2553 7.5566 7.5566 8.2638 8.2638 9.0993 9.0993 9.5562 9.5562 12.8943 12.8943 13.5594 13.5594 13.7308 13.7308 14.7095 14.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 1.2126 ( 2087 PWs) bands (ev): -55.7833 -55.7833 -28.7126 -28.7126 -20.1411 -20.1411 -19.9885 -19.9885 4.5849 4.5849 5.2890 5.2890 6.4951 6.4951 6.8892 6.8892 9.3667 9.3667 9.8294 9.8294 10.1201 10.1201 12.9164 12.9164 13.1593 13.1593 13.7756 13.7756 15.5647 15.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 1.4196 ( 2104 PWs) bands (ev): -55.7838 -55.7838 -28.7089 -28.7089 -20.1229 -20.1229 -19.9864 -19.9864 3.4995 3.4995 4.6821 4.6821 7.0314 7.0314 7.1513 7.1513 10.3346 10.3346 10.4454 10.4454 11.3701 11.3701 12.2089 12.2089 13.1311 13.1311 13.9718 13.9718 16.3241 16.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 1.6266 ( 2110 PWs) bands (ev): -55.7844 -55.7844 -28.7052 -28.7052 -20.1045 -20.1045 -19.9841 -19.9841 2.7428 2.7428 3.9193 3.9193 7.7520 7.7520 8.5295 8.5295 10.7152 10.7152 11.0437 11.0437 11.5513 11.5513 11.6996 11.6996 12.7359 12.7359 15.3956 15.3956 15.9411 15.9411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8966 0.8966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726-0.0296 ( 2107 PWs) bands (ev): -55.7846 -55.7846 -28.7034 -28.7034 -20.0953 -20.0953 -19.9828 -19.9828 2.4259 2.4259 3.6004 3.6004 8.3300 8.3300 10.0958 10.0958 10.3122 10.3122 10.5974 10.5974 11.7279 11.7279 11.8488 11.8488 12.1916 12.1916 14.3728 14.3728 16.3236 16.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5197 0.5197 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 0.1774 ( 2105 PWs) bands (ev): -55.7845 -55.7845 -28.7044 -28.7044 -20.1005 -20.1005 -19.9835 -19.9835 2.6036 2.6036 3.7781 3.7781 7.9639 7.9639 8.9950 8.9950 10.6112 10.6112 11.0608 11.0608 11.5842 11.5842 11.7322 11.7322 12.5414 12.5414 14.9521 14.9521 16.3082 16.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4396 0.4396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 0.3845 ( 2105 PWs) bands (ev): -55.7840 -55.7840 -28.7078 -28.7078 -20.1172 -20.1172 -19.9857 -19.9857 3.2438 3.2438 4.4313 4.4313 7.2233 7.2233 7.4859 7.4859 10.5064 10.5064 10.6625 10.6625 11.5117 11.5117 11.9980 11.9980 13.1034 13.1034 14.3541 14.3541 16.3246 16.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2726 0.5915 ( 2086 PWs) bands (ev): -55.7834 -55.7834 -28.7116 -28.7116 -20.1364 -20.1364 -19.9880 -19.9880 4.2538 4.2538 5.2173 5.2173 6.6151 6.6151 6.7671 6.7671 9.7379 9.7379 9.9645 9.9645 10.5082 10.5082 12.7201 12.7201 13.0662 13.0662 13.8360 13.8360 15.8981 15.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6738-0.0000 ( 2096 PWs) bands (ev): -55.7830 -55.7830 -28.7143 -28.7143 -20.1497 -20.1497 -19.9892 -19.9892 4.3823 4.3823 6.4719 6.4719 6.5580 6.5580 7.5399 7.5399 8.5750 8.5750 8.7651 8.7651 9.6684 9.6684 12.3635 12.3635 13.8857 13.8857 14.1335 14.1335 14.8276 14.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6738 0.2070 ( 2078 PWs) bands (ev): -55.7831 -55.7831 -28.7130 -28.7130 -20.1442 -20.1442 -19.9883 -19.9883 4.6076 4.6076 5.3491 5.3491 6.2955 6.2955 7.7301 7.7301 8.9763 8.9763 9.5034 9.5034 9.8578 9.8578 12.8908 12.8908 13.4914 13.4914 13.7401 13.7401 15.1716 15.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6738 0.4140 ( 2094 PWs) bands (ev): -55.7836 -55.7836 -28.7102 -28.7102 -20.1301 -20.1301 -19.9866 -19.9866 4.1894 4.1894 4.7726 4.7726 5.7123 5.7123 7.9164 7.9164 10.1067 10.1067 10.2158 10.2158 10.9865 10.9865 12.5908 12.5908 13.3810 13.3810 13.6079 13.6079 15.6003 15.6003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6738 0.6211 ( 2112 PWs) bands (ev): -55.7842 -55.7842 -28.7068 -28.7068 -20.1126 -20.1126 -19.9848 -19.9848 3.4126 3.4126 3.8474 3.8474 6.6246 6.6246 8.7595 8.7595 10.4339 10.4339 10.8668 10.8668 11.7164 11.7164 12.0258 12.0258 12.8953 12.8953 15.2102 15.2102 15.2546 15.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7148 0.7148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6738 0.8281 ( 2104 PWs) bands (ev): -55.7845 -55.7845 -28.7043 -28.7043 -20.1000 -20.1000 -19.9836 -19.9836 3.0253 3.0253 3.2605 3.2605 7.7868 7.7868 9.5199 9.5199 10.1995 10.1995 11.3228 11.3228 11.5863 11.5863 11.7753 11.7753 12.3414 12.3414 15.0539 15.0539 16.4153 16.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160 0.1331 ( 2094 PWs) bands (ev): -55.7833 -55.7833 -28.7124 -28.7124 -20.1409 -20.1409 -19.9872 -19.9872 3.6010 3.6010 5.9171 5.9171 7.0278 7.0278 8.1695 8.1695 8.6653 8.6653 9.5667 9.5667 9.7676 9.7676 12.4127 12.4127 13.5701 13.5701 13.9464 13.9464 15.1983 15.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160 0.3401 ( 2098 PWs) bands (ev): -55.7835 -55.7835 -28.7108 -28.7108 -20.1341 -20.1341 -19.9855 -19.9855 4.1561 4.1561 4.6171 4.6171 6.0167 6.0167 8.6789 8.6789 9.4538 9.4538 10.0811 10.0811 10.6070 10.6070 12.9719 12.9719 13.4095 13.4095 13.7895 13.7895 15.4557 15.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160 0.5471 ( 2102 PWs) bands (ev): -55.7839 -55.7839 -28.7084 -28.7084 -20.1224 -20.1224 -19.9841 -19.9841 3.6127 3.6127 4.7557 4.7557 5.3584 5.3584 9.2948 9.2948 9.9287 9.9287 10.4338 10.4338 11.5906 11.5906 12.7801 12.7801 13.1729 13.1729 14.3927 14.3927 15.0757 15.0757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160 0.7542 ( 2103 PWs) bands (ev): -55.7842 -55.7842 -28.7063 -28.7063 -20.1107 -20.1107 -19.9841 -19.9841 2.9997 2.9997 4.1839 4.1839 6.6019 6.6019 9.2997 9.2997 10.1202 10.1202 10.8177 10.8177 11.6693 11.6693 12.2289 12.2289 12.8626 12.8626 14.8967 14.8967 15.8202 15.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160 0.9612 ( 2109 PWs) bands (ev): -55.7843 -55.7843 -28.7057 -28.7057 -20.1068 -20.1068 -19.9843 -19.9843 2.8309 2.8309 4.0094 4.0094 7.5730 7.5730 8.3740 8.3740 10.6898 10.6898 10.9991 10.9991 11.5677 11.5677 11.7277 11.7277 12.8262 12.8262 15.5382 15.5382 15.6915 15.6915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5223 0.5223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160-0.6950 ( 2103 PWs) bands (ev): -55.7841 -55.7841 -28.7068 -28.7068 -20.1136 -20.1136 -19.9840 -19.9840 3.1323 3.1323 4.3211 4.3211 6.1987 6.1987 9.6174 9.6174 9.8780 9.8780 10.6920 10.6920 11.6899 11.6899 12.4062 12.4062 12.9509 12.9509 14.6732 14.6732 15.9017 15.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160-0.4880 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7091 -28.7091 -20.1260 -20.1260 -19.9843 -19.9843 3.8594 3.8594 4.7436 4.7436 5.3186 5.3186 9.0985 9.0985 9.8342 9.8342 10.3546 10.3546 11.4305 11.4305 12.9681 12.9681 13.1698 13.1698 14.1654 14.1654 15.0624 15.0624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160-0.2810 ( 2089 PWs) bands (ev): -55.7834 -55.7834 -28.7113 -28.7113 -20.1365 -20.1365 -19.9859 -19.9859 3.9545 3.9545 4.9583 4.9583 6.3515 6.3515 8.5446 8.5446 9.2566 9.2566 9.9455 9.9455 10.2325 10.2325 12.9051 12.9051 13.4317 13.4317 13.7773 13.7773 15.3940 15.3940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5160-0.0739 ( 2096 PWs) bands (ev): -55.7833 -55.7833 -28.7126 -28.7126 -20.1417 -20.1417 -19.9875 -19.9875 3.5286 3.5286 6.3217 6.3217 7.0829 7.0829 7.9137 7.9137 8.6296 8.6296 9.4872 9.4872 9.6815 9.6815 12.2171 12.2171 13.6865 13.6865 13.9969 13.9969 15.0849 15.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583 0.2662 ( 2100 PWs) bands (ev): -55.7837 -55.7837 -28.7100 -28.7100 -20.1310 -20.1310 -19.9841 -19.9841 3.1552 3.1552 5.1719 5.1719 7.1891 7.1891 8.2923 8.2923 9.3361 9.3361 10.1213 10.1213 10.4304 10.4304 13.0546 13.0546 13.2943 13.2943 14.3028 14.3028 15.2239 15.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583 0.4732 ( 2095 PWs) bands (ev): -55.7837 -55.7837 -28.7093 -28.7093 -20.1284 -20.1284 -19.9829 -19.9829 3.9788 3.9788 4.0689 4.0689 6.2168 6.2168 9.0638 9.0638 9.4719 9.4719 10.3364 10.3364 11.4047 11.4047 13.2321 13.2321 13.4423 13.4423 14.3034 14.3034 14.9552 14.9552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583 0.6802 ( 2099 PWs) bands (ev): -55.7839 -55.7839 -28.7085 -28.7085 -20.1228 -20.1228 -19.9839 -19.9839 3.2362 3.2362 5.0837 5.0837 5.7427 5.7427 9.2131 9.2131 9.6098 9.6098 10.4160 10.4160 11.4566 11.4566 12.7669 12.7669 13.1018 13.1018 14.4378 14.4378 15.6023 15.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583 0.8872 ( 2106 PWs) bands (ev): -55.7840 -55.7840 -28.7080 -28.7080 -20.1187 -20.1187 -19.9853 -19.9853 2.8925 2.8925 5.0678 5.0678 7.0053 7.0053 7.7945 7.7945 10.0781 10.0781 10.5219 10.5219 11.2175 11.2175 12.4512 12.4512 13.1138 13.1138 14.3315 14.3315 16.0761 16.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583 1.0943 ( 2094 PWs) bands (ev): -55.7839 -55.7839 -28.7081 -28.7081 -20.1204 -20.1204 -19.9846 -19.9846 3.0312 3.0312 5.1398 5.1398 6.1521 6.1521 8.6795 8.6795 9.8188 9.8188 10.5162 10.5162 11.3354 11.3354 12.6125 12.6125 13.0687 13.0687 14.3462 14.3462 15.8704 15.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583-0.5619 ( 2099 PWs) bands (ev): -55.7838 -55.7838 -28.7090 -28.7090 -20.1263 -20.1263 -19.9831 -19.9831 3.6348 3.6348 4.5071 4.5071 5.8982 5.8982 9.3192 9.3192 9.5086 9.5086 10.3475 10.3475 11.5172 11.5172 12.9729 12.9729 13.3711 13.3711 14.4842 14.4842 15.1829 15.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583-0.3549 ( 2102 PWs) bands (ev): -55.7837 -55.7837 -28.7098 -28.7098 -20.1304 -20.1304 -19.9834 -19.9834 3.4741 3.4741 4.6439 4.6439 6.7467 6.7467 8.6362 8.6362 9.4040 9.4040 10.2438 10.2438 10.9445 10.9445 13.1843 13.1843 13.3788 13.3788 14.2208 14.2208 15.1380 15.1380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583-0.1479 ( 2096 PWs) bands (ev): -55.7836 -55.7836 -28.7102 -28.7102 -20.1311 -20.1311 -19.9851 -19.9851 2.8652 2.8652 5.9382 5.9382 7.7336 7.7336 7.8450 7.8450 9.1395 9.1395 9.6685 9.6685 10.0698 10.0698 12.9874 12.9874 13.3703 13.3703 14.2479 14.2479 15.0728 15.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3583 0.0591 ( 2090 PWs) bands (ev): -55.7836 -55.7836 -28.7103 -28.7103 -20.1310 -20.1310 -19.9855 -19.9855 2.7549 2.7549 6.5220 6.5220 7.3255 7.3255 8.1842 8.1842 8.9399 8.9399 9.3359 9.3359 10.0135 10.0135 13.0005 13.0005 13.5701 13.5701 14.0148 14.0148 15.0008 15.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7289 ev ! total energy = -155.81342761 Ry Harris-Foulkes estimate = -155.81342761 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.80567683 Ry hartree contribution = 28.10068217 Ry xc contribution = -48.79992318 Ry ewald contribution = -96.30845653 Ry smearing contrib. (-TS) = -0.00005324 Ry convergence has been achieved in 8 iterations Writing output data file TaAl3.save init_run : 5.29s CPU 5.48s WALL ( 1 calls) electrons : 123.45s CPU 125.63s WALL ( 1 calls) Called by init_run: wfcinit : 5.10s CPU 5.22s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 101.14s CPU 103.09s WALL ( 9 calls) sum_band : 21.76s CPU 21.95s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.50s CPU 0.51s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 3971 calls) cegterg : 96.63s CPU 97.87s WALL ( 1881 calls) Called by sum_band: sum_band:bec : 7.51s CPU 7.53s WALL ( 1881 calls) addusdens : 0.22s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 74.02s CPU 74.76s WALL ( 7530 calls) s_psi : 3.29s CPU 3.26s WALL ( 7530 calls) g_psi : 0.06s CPU 0.07s WALL ( 5440 calls) cdiaghg : 19.46s CPU 19.81s WALL ( 7112 calls) cegterg:over : 1.38s CPU 1.46s WALL ( 5440 calls) cegterg:upda : 1.10s CPU 1.09s WALL ( 5440 calls) cegterg:last : 0.54s CPU 0.52s WALL ( 1931 calls) cdiaghg:chol : 1.09s CPU 1.10s WALL ( 7112 calls) cdiaghg:inve : 0.33s CPU 0.30s WALL ( 7112 calls) cdiaghg:para : 1.30s CPU 1.32s WALL ( 14224 calls) Called by h_psi: h_psi:vloc : 66.92s CPU 67.57s WALL ( 7530 calls) h_psi:vnl : 7.05s CPU 7.13s WALL ( 7530 calls) add_vuspsi : 3.84s CPU 3.89s WALL ( 7530 calls) General routines calbec : 4.24s CPU 4.27s WALL ( 9411 calls) fft : 0.10s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 75.02s CPU 75.88s WALL ( 739376 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 24.60s CPU 24.70s WALL ( 739721 calls) PWSCF : 2m14.27s CPU 2m21.25s WALL This run was terminated on: 18:33:59 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=