Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 22 6 2891 449 74 Max 76 23 7 2895 469 79 Sum 2723 805 239 104147 16577 2749 bravais-lattice index = 14 lattice parameter (alat) = 7.4097 a.u. unit-cell volume = 381.9145 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 7.409686 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.214884 celldm(5)= 0.214884 celldm(6)= 0.214884 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.214884 0.976640 0.000000 ) a(3) = ( 0.214884 0.172744 0.961241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.220024 -0.184008 ) b(2) = ( 0.000000 1.023919 -0.184008 ) b(3) = ( 0.000000 0.000000 1.040322 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1486174), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2972348), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4458522), wk = 0.0058309 k( 5) = ( 0.0000000 0.1462742 -0.0262868), wk = 0.0058309 k( 6) = ( 0.0000000 0.1462742 0.1223305), wk = 0.0058309 k( 7) = ( 0.0000000 0.1462742 0.2709479), wk = 0.0058309 k( 8) = ( 0.0000000 0.1462742 0.4195653), wk = 0.0058309 k( 9) = ( 0.0000000 0.1462742 -0.4721390), wk = 0.0058309 k( 10) = ( 0.0000000 0.1462742 -0.3235216), wk = 0.0058309 k( 11) = ( 0.0000000 0.1462742 -0.1749042), wk = 0.0058309 k( 12) = ( 0.0000000 0.2925483 -0.0525737), wk = 0.0058309 k( 13) = ( 0.0000000 0.2925483 0.0960437), wk = 0.0058309 k( 14) = ( 0.0000000 0.2925483 0.2446611), wk = 0.0058309 k( 15) = ( 0.0000000 0.2925483 0.3932785), wk = 0.0058309 k( 16) = ( 0.0000000 0.2925483 -0.4984259), wk = 0.0058309 k( 17) = ( 0.0000000 0.2925483 -0.3498085), wk = 0.0058309 k( 18) = ( 0.0000000 0.2925483 -0.2011911), wk = 0.0058309 k( 19) = ( 0.0000000 0.4388225 -0.0788605), wk = 0.0058309 k( 20) = ( 0.0000000 0.4388225 0.0697569), wk = 0.0058309 k( 21) = ( 0.0000000 0.4388225 0.2183742), wk = 0.0058309 k( 22) = ( 0.0000000 0.4388225 0.3669916), wk = 0.0058309 k( 23) = ( 0.0000000 0.4388225 -0.5247127), wk = 0.0058309 k( 24) = ( 0.0000000 0.4388225 -0.3760953), wk = 0.0058309 k( 25) = ( 0.0000000 0.4388225 -0.2274779), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0314319 -0.0262868), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0314319 0.1223305), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0314319 0.2709479), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0314319 0.4195653), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0314319 -0.4721390), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0314319 -0.3235216), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0314319 -0.1749042), wk = 0.0058309 k( 33) = ( 0.1428571 0.1148422 -0.0525737), wk = 0.0058309 k( 34) = ( 0.1428571 0.1148422 0.0960437), wk = 0.0058309 k( 35) = ( 0.1428571 0.1148422 0.2446611), wk = 0.0058309 k( 36) = ( 0.1428571 0.1148422 0.3932785), wk = 0.0058309 k( 37) = ( 0.1428571 0.1148422 -0.4984259), wk = 0.0058309 k( 38) = ( 0.1428571 0.1148422 -0.3498085), wk = 0.0058309 k( 39) = ( 0.1428571 0.1148422 -0.2011911), wk = 0.0058309 k( 40) = ( 0.1428571 0.2611164 -0.0788605), wk = 0.0058309 k( 41) = ( 0.1428571 0.2611164 0.0697569), wk = 0.0058309 k( 42) = ( 0.1428571 0.2611164 0.2183742), wk = 0.0058309 k( 43) = ( 0.1428571 0.2611164 0.3669916), wk = 0.0058309 k( 44) = ( 0.1428571 0.2611164 -0.5247127), wk = 0.0058309 k( 45) = ( 0.1428571 0.2611164 -0.3760953), wk = 0.0058309 k( 46) = ( 0.1428571 0.2611164 -0.2274779), wk = 0.0058309 k( 47) = ( 0.1428571 0.4073905 -0.1051474), wk = 0.0058309 k( 48) = ( 0.1428571 0.4073905 0.0434700), wk = 0.0058309 k( 49) = ( 0.1428571 0.4073905 0.1920874), wk = 0.0058309 k( 50) = ( 0.1428571 0.4073905 0.3407048), wk = 0.0058309 k( 51) = ( 0.1428571 0.4073905 -0.5509995), wk = 0.0058309 k( 52) = ( 0.1428571 0.4073905 -0.4023822), wk = 0.0058309 k( 53) = ( 0.1428571 0.4073905 -0.2537648), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4702544 0.0525737), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4702544 0.2011911), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4702544 0.3498085), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4702544 0.4984259), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4702544 -0.3932785), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4702544 -0.2446611), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4702544 -0.0960437), wk = 0.0058309 k( 61) = ( 0.1428571 -0.3239803 0.0262868), wk = 0.0058309 k( 62) = ( 0.1428571 -0.3239803 0.1749042), wk = 0.0058309 k( 63) = ( 0.1428571 -0.3239803 0.3235216), wk = 0.0058309 k( 64) = ( 0.1428571 -0.3239803 0.4721390), wk = 0.0058309 k( 65) = ( 0.1428571 -0.3239803 -0.4195653), wk = 0.0058309 k( 66) = ( 0.1428571 -0.3239803 -0.2709479), wk = 0.0058309 k( 67) = ( 0.1428571 -0.3239803 -0.1223305), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1777061 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1777061 0.1486174), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1777061 0.2972348), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1777061 0.4458522), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1777061 -0.4458522), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1777061 -0.2972348), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1777061 -0.1486174), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0628639 -0.0525737), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0628639 0.0960437), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0628639 0.2446611), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0628639 0.3932785), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0628639 -0.4984259), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0628639 -0.3498085), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0628639 -0.2011911), wk = 0.0058309 k( 82) = ( 0.2857143 0.0834103 -0.0788605), wk = 0.0058309 k( 83) = ( 0.2857143 0.0834103 0.0697569), wk = 0.0058309 k( 84) = ( 0.2857143 0.0834103 0.2183742), wk = 0.0058309 k( 85) = ( 0.2857143 0.0834103 0.3669916), wk = 0.0058309 k( 86) = ( 0.2857143 0.0834103 -0.5247127), wk = 0.0058309 k( 87) = ( 0.2857143 0.0834103 -0.3760953), wk = 0.0058309 k( 88) = ( 0.2857143 0.0834103 -0.2274779), wk = 0.0058309 k( 89) = ( 0.2857143 0.2296844 -0.1051474), wk = 0.0058309 k( 90) = ( 0.2857143 0.2296844 0.0434700), wk = 0.0058309 k( 91) = ( 0.2857143 0.2296844 0.1920874), wk = 0.0058309 k( 92) = ( 0.2857143 0.2296844 0.3407048), wk = 0.0058309 k( 93) = ( 0.2857143 0.2296844 -0.5509995), wk = 0.0058309 k( 94) = ( 0.2857143 0.2296844 -0.4023822), wk = 0.0058309 k( 95) = ( 0.2857143 0.2296844 -0.2537648), wk = 0.0058309 k( 96) = ( 0.2857143 0.3759586 -0.1314342), wk = 0.0058309 k( 97) = ( 0.2857143 0.3759586 0.0171832), wk = 0.0058309 k( 98) = ( 0.2857143 0.3759586 0.1658006), wk = 0.0058309 k( 99) = ( 0.2857143 0.3759586 0.3144179), wk = 0.0058309 k( 100) = ( 0.2857143 0.3759586 -0.5772864), wk = 0.0058309 k( 101) = ( 0.2857143 0.3759586 -0.4286690), wk = 0.0058309 k( 102) = ( 0.2857143 0.3759586 -0.2800516), wk = 0.0058309 k( 103) = ( 0.2857143 -0.5016864 0.0262868), wk = 0.0058309 k( 104) = ( 0.2857143 -0.5016864 0.1749042), wk = 0.0058309 k( 105) = ( 0.2857143 -0.5016864 0.3235216), wk = 0.0058309 k( 106) = ( 0.2857143 -0.5016864 0.4721390), wk = 0.0058309 k( 107) = ( 0.2857143 -0.5016864 -0.4195653), wk = 0.0058309 k( 108) = ( 0.2857143 -0.5016864 -0.2709479), wk = 0.0058309 k( 109) = ( 0.2857143 -0.5016864 -0.1223305), wk = 0.0058309 k( 110) = ( 0.2857143 -0.3554122 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.3554122 0.1486174), wk = 0.0058309 k( 112) = ( 0.2857143 -0.3554122 0.2972348), wk = 0.0058309 k( 113) = ( 0.2857143 -0.3554122 0.4458522), wk = 0.0058309 k( 114) = ( 0.2857143 -0.3554122 -0.4458522), wk = 0.0058309 k( 115) = ( 0.2857143 -0.3554122 -0.2972348), wk = 0.0058309 k( 116) = ( 0.2857143 -0.3554122 -0.1486174), wk = 0.0058309 k( 117) = ( 0.2857143 -0.2091380 -0.0262868), wk = 0.0058309 k( 118) = ( 0.2857143 -0.2091380 0.1223305), wk = 0.0058309 k( 119) = ( 0.2857143 -0.2091380 0.2709479), wk = 0.0058309 k( 120) = ( 0.2857143 -0.2091380 0.4195653), wk = 0.0058309 k( 121) = ( 0.2857143 -0.2091380 -0.4721390), wk = 0.0058309 k( 122) = ( 0.2857143 -0.2091380 -0.3235216), wk = 0.0058309 k( 123) = ( 0.2857143 -0.2091380 -0.1749042), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0942958 -0.0788605), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0942958 0.0697569), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0942958 0.2183742), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0942958 0.3669916), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0942958 -0.5247127), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0942958 -0.3760953), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0942958 -0.2274779), wk = 0.0058309 k( 131) = ( 0.4285714 0.0519783 -0.1051474), wk = 0.0058309 k( 132) = ( 0.4285714 0.0519783 0.0434700), wk = 0.0058309 k( 133) = ( 0.4285714 0.0519783 0.1920874), wk = 0.0058309 k( 134) = ( 0.4285714 0.0519783 0.3407048), wk = 0.0058309 k( 135) = ( 0.4285714 0.0519783 -0.5509995), wk = 0.0058309 k( 136) = ( 0.4285714 0.0519783 -0.4023822), wk = 0.0058309 k( 137) = ( 0.4285714 0.0519783 -0.2537648), wk = 0.0058309 k( 138) = ( 0.4285714 0.1982525 -0.1314342), wk = 0.0058309 k( 139) = ( 0.4285714 0.1982525 0.0171832), wk = 0.0058309 k( 140) = ( 0.4285714 0.1982525 0.1658006), wk = 0.0058309 k( 141) = ( 0.4285714 0.1982525 0.3144179), wk = 0.0058309 k( 142) = ( 0.4285714 0.1982525 -0.5772864), wk = 0.0058309 k( 143) = ( 0.4285714 0.1982525 -0.4286690), wk = 0.0058309 k( 144) = ( 0.4285714 0.1982525 -0.2800516), wk = 0.0058309 k( 145) = ( 0.4285714 0.3445267 -0.1577211), wk = 0.0058309 k( 146) = ( 0.4285714 0.3445267 -0.0091037), wk = 0.0058309 k( 147) = ( 0.4285714 0.3445267 0.1395137), wk = 0.0058309 k( 148) = ( 0.4285714 0.3445267 0.2881311), wk = 0.0058309 k( 149) = ( 0.4285714 0.3445267 -0.6035732), wk = 0.0058309 k( 150) = ( 0.4285714 0.3445267 -0.4549558), wk = 0.0058309 k( 151) = ( 0.4285714 0.3445267 -0.3063385), wk = 0.0058309 k( 152) = ( 0.4285714 -0.5331183 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.5331183 0.1486174), wk = 0.0058309 k( 154) = ( 0.4285714 -0.5331183 0.2972348), wk = 0.0058309 k( 155) = ( 0.4285714 -0.5331183 0.4458522), wk = 0.0058309 k( 156) = ( 0.4285714 -0.5331183 -0.4458522), wk = 0.0058309 k( 157) = ( 0.4285714 -0.5331183 -0.2972348), wk = 0.0058309 k( 158) = ( 0.4285714 -0.5331183 -0.1486174), wk = 0.0058309 k( 159) = ( 0.4285714 -0.3868441 -0.0262868), wk = 0.0058309 k( 160) = ( 0.4285714 -0.3868441 0.1223305), wk = 0.0058309 k( 161) = ( 0.4285714 -0.3868441 0.2709479), wk = 0.0058309 k( 162) = ( 0.4285714 -0.3868441 0.4195653), wk = 0.0058309 k( 163) = ( 0.4285714 -0.3868441 -0.4721390), wk = 0.0058309 k( 164) = ( 0.4285714 -0.3868441 -0.3235216), wk = 0.0058309 k( 165) = ( 0.4285714 -0.3868441 -0.1749042), wk = 0.0058309 k( 166) = ( 0.4285714 -0.2405700 -0.0525737), wk = 0.0058309 k( 167) = ( 0.4285714 -0.2405700 0.0960437), wk = 0.0058309 k( 168) = ( 0.4285714 -0.2405700 0.2446611), wk = 0.0058309 k( 169) = ( 0.4285714 -0.2405700 0.3932785), wk = 0.0058309 k( 170) = ( 0.4285714 -0.2405700 -0.4984259), wk = 0.0058309 k( 171) = ( 0.4285714 -0.2405700 -0.3498085), wk = 0.0058309 k( 172) = ( 0.4285714 -0.2405700 -0.2011911), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 104147 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16577 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 118, 42) NL pseudopotentials 0.08 Mb ( 59, 90) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2894) G-vector shells 0.02 Mb ( 2293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 118, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 90, 2, 42) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 33.99609, renormalised to 34.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -207.67709685 Ry Harris-Foulkes estimate = -209.15681779 Ry estimated scf accuracy < 1.87752993 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 3.1 total cpu time spent up to now is 22.1 secs total energy = -207.19822658 Ry Harris-Foulkes estimate = -212.11861217 Ry estimated scf accuracy < 18.13241374 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 3.3 total cpu time spent up to now is 31.2 secs total energy = -208.73839469 Ry Harris-Foulkes estimate = -208.86958182 Ry estimated scf accuracy < 0.44519873 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.4 total cpu time spent up to now is 40.4 secs total energy = -208.83240634 Ry Harris-Foulkes estimate = -208.85468651 Ry estimated scf accuracy < 0.12495639 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 1.4 total cpu time spent up to now is 47.5 secs total energy = -208.83709642 Ry Harris-Foulkes estimate = -208.84263998 Ry estimated scf accuracy < 0.02728652 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-05, avg # of iterations = 3.1 total cpu time spent up to now is 56.4 secs total energy = -208.83923657 Ry Harris-Foulkes estimate = -208.84643531 Ry estimated scf accuracy < 0.04697589 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-05, avg # of iterations = 1.2 total cpu time spent up to now is 63.2 secs total energy = -208.84189244 Ry Harris-Foulkes estimate = -208.84289464 Ry estimated scf accuracy < 0.00342631 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.9 total cpu time spent up to now is 72.0 secs total energy = -208.84236591 Ry Harris-Foulkes estimate = -208.84381921 Ry estimated scf accuracy < 0.01097159 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 78.7 secs total energy = -208.84261455 Ry Harris-Foulkes estimate = -208.84340485 Ry estimated scf accuracy < 0.00562972 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.0 secs total energy = -208.84298915 Ry Harris-Foulkes estimate = -208.84306088 Ry estimated scf accuracy < 0.00067386 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 1.1 total cpu time spent up to now is 91.3 secs total energy = -208.84303400 Ry Harris-Foulkes estimate = -208.84303521 Ry estimated scf accuracy < 0.00000811 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 3.8 total cpu time spent up to now is 104.0 secs total energy = -208.84304435 Ry Harris-Foulkes estimate = -208.84304542 Ry estimated scf accuracy < 0.00001492 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 110.3 secs total energy = -208.84304418 Ry Harris-Foulkes estimate = -208.84304461 Ry estimated scf accuracy < 0.00000352 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.6 total cpu time spent up to now is 117.3 secs total energy = -208.84304446 Ry Harris-Foulkes estimate = -208.84304451 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 128.0 secs total energy = -208.84304452 Ry Harris-Foulkes estimate = -208.84304453 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 1.3 total cpu time spent up to now is 134.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2045 PWs) bands (ev): -12.5506 -12.5506 -10.9620 -10.9620 -10.9550 -10.9550 -2.4132 -2.4132 -1.4681 -1.4681 -1.2306 -1.2306 -0.8629 -0.8629 0.4522 0.4522 0.5178 0.5178 0.9241 0.9241 1.5022 1.5022 1.5662 1.5662 3.8873 3.8873 3.9425 3.9425 4.2976 4.2976 5.9967 5.9967 6.1034 6.1034 6.1115 6.1115 6.6068 6.6068 8.7061 8.7061 8.7185 8.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1486 ( 2063 PWs) bands (ev): -12.4564 -12.4564 -10.9600 -10.9600 -10.9485 -10.9485 -2.5197 -2.5197 -1.5435 -1.5435 -1.3465 -1.3465 -0.9569 -0.9569 -0.6219 -0.6219 0.4808 0.4808 1.2995 1.2995 1.7486 1.7486 2.3405 2.3405 3.8980 3.8980 4.1156 4.1156 4.4399 4.4399 5.8648 5.8648 6.0389 6.0389 6.1144 6.1144 6.5472 6.5472 8.3888 8.3888 8.6351 8.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2972 ( 2070 PWs) bands (ev): -12.2273 -12.2273 -10.9601 -10.9601 -10.9331 -10.9331 -2.7667 -2.7667 -2.1724 -2.1724 -1.5750 -1.5750 -1.3502 -1.3502 -1.0571 -1.0571 0.4748 0.4748 1.6210 1.6210 2.2469 2.2469 3.4945 3.4945 3.8894 3.8894 4.2078 4.2078 4.9654 4.9654 5.4378 5.4378 5.8635 5.8635 6.1862 6.1862 6.4403 6.4403 7.5892 7.5892 8.4796 8.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4459 ( 2080 PWs) bands (ev): -12.0206 -12.0206 -10.9606 -10.9606 -10.9276 -10.9276 -3.0973 -3.0973 -2.7457 -2.7457 -1.6834 -1.6834 -1.4980 -1.4980 -1.1250 -1.1250 0.4714 0.4714 1.8415 1.8415 2.6879 2.6879 3.9745 3.9745 4.2421 4.2421 4.6084 4.6084 4.9282 4.9282 5.2615 5.2615 5.5971 5.5971 6.2476 6.2476 6.3765 6.3765 6.7670 6.7670 8.3728 8.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7186 0.7186 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463-0.0263 ( 2063 PWs) bands (ev): -12.4564 -12.4564 -10.9599 -10.9599 -10.9485 -10.9485 -2.5197 -2.5197 -1.5435 -1.5435 -1.3465 -1.3465 -0.9569 -0.9569 -0.6219 -0.6219 0.4808 0.4808 1.2995 1.2995 1.7486 1.7486 2.3405 2.3405 3.8980 3.8980 4.1157 4.1157 4.4399 4.4399 5.8648 5.8648 6.0389 6.0389 6.1144 6.1144 6.5472 6.5472 8.3888 8.3888 8.6351 8.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463 0.1223 ( 2066 PWs) bands (ev): -12.4023 -12.4023 -10.9756 -10.9756 -10.8656 -10.8656 -2.5833 -2.5833 -1.5803 -1.5803 -1.4406 -1.4406 -1.0345 -1.0345 -0.7512 -0.7512 -0.3241 -0.3241 1.5855 1.5855 2.1369 2.1369 2.3053 2.3053 3.8706 3.8706 4.2785 4.2785 4.6564 4.6564 5.9108 5.9108 5.9407 5.9407 6.2800 6.2800 6.5187 6.5187 8.3833 8.3833 8.6424 8.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463 0.2709 ( 2066 PWs) bands (ev): -12.1993 -12.1993 -10.9955 -10.9955 -10.7889 -10.7889 -2.8290 -2.8290 -2.1959 -2.1959 -1.5875 -1.5875 -1.3984 -1.3984 -1.1069 -1.1069 -0.3927 -0.3927 1.9158 1.9158 2.4630 2.4630 3.0201 3.0201 3.8867 3.8867 4.2625 4.2625 5.2700 5.2700 5.5716 5.5716 5.8922 5.8922 6.3934 6.3934 6.5483 6.5483 7.9083 7.9083 8.4722 8.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4260 0.4260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463 0.4196 ( 2076 PWs) bands (ev): -11.9735 -11.9735 -11.0247 -11.0247 -10.7753 -10.7753 -3.1414 -3.1414 -2.8236 -2.8236 -1.6324 -1.6324 -1.5693 -1.5693 -1.1596 -1.1596 -0.3711 -0.3711 2.1592 2.1592 2.8118 2.8118 3.6714 3.6714 4.0981 4.0981 4.4377 4.4377 5.0222 5.0222 5.6143 5.6143 5.6936 5.6936 6.4767 6.4767 6.5605 6.5605 7.2637 7.2637 8.2475 8.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463-0.4721 ( 2083 PWs) bands (ev): -11.8995 -11.8995 -11.0599 -11.0599 -10.8350 -10.8350 -3.1091 -3.1091 -2.9021 -2.9021 -1.6349 -1.6349 -1.5744 -1.5744 -1.1460 -1.1460 -0.3549 -0.3549 2.2085 2.2085 2.9072 2.9072 4.0731 4.0731 4.1101 4.1101 4.6104 4.6104 5.0143 5.0143 5.3424 5.3424 5.6552 5.6552 6.3574 6.3574 6.5547 6.5547 6.8963 6.8963 8.1615 8.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.9124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463-0.3235 ( 2073 PWs) bands (ev): -12.0701 -12.0701 -11.0604 -11.0604 -10.8951 -10.8951 -2.8892 -2.8892 -2.2922 -2.2922 -1.5673 -1.5673 -1.4376 -1.4376 -1.0794 -1.0794 -0.3183 -0.3183 2.0011 2.0011 2.7560 2.7560 3.6509 3.6509 4.0650 4.0650 4.4125 4.4125 5.0066 5.0066 5.4246 5.4246 5.7848 5.7848 6.1029 6.1029 6.5669 6.5669 7.1961 7.1961 8.2608 8.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1463-0.1749 ( 2078 PWs) bands (ev): -12.3220 -12.3220 -11.0194 -11.0194 -10.9319 -10.9319 -2.6722 -2.6722 -1.6310 -1.6310 -1.4304 -1.4304 -1.0226 -1.0226 -0.9479 -0.9479 -0.1133 -0.1133 1.6714 1.6714 2.4378 2.4378 2.7085 2.7085 4.0263 4.0263 4.0771 4.0771 4.8217 4.8217 5.5162 5.5162 5.9939 5.9939 6.0406 6.0406 6.5794 6.5794 7.8727 7.8727 8.4804 8.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2925-0.0526 ( 2070 PWs) bands (ev): -12.2273 -12.2273 -10.9600 -10.9600 -10.9332 -10.9332 -2.7667 -2.7667 -2.1724 -2.1724 -1.5750 -1.5750 -1.3502 -1.3502 -1.0571 -1.0571 0.4748 0.4748 1.6210 1.6210 2.2469 2.2469 3.4945 3.4945 3.8894 3.8894 4.2079 4.2079 4.9653 4.9653 5.4379 5.4379 5.8635 5.8635 6.1863 6.1863 6.4403 6.4403 7.5892 7.5892 8.4796 8.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2925 0.0960 ( 2066 PWs) bands (ev): -12.1993 -12.1993 -10.9955 -10.9955 -10.7889 -10.7889 -2.8290 -2.8290 -2.1959 -2.1959 -1.5875 -1.5875 -1.3984 -1.3984 -1.1069 -1.1069 -0.3926 -0.3926 1.9158 1.9158 2.4630 2.4630 3.0201 3.0201 3.8867 3.8867 4.2625 4.2625 5.2699 5.2699 5.5716 5.5716 5.8923 5.8923 6.3934 6.3934 6.5482 6.5482 7.9083 7.9083 8.4722 8.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4257 0.4257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2925 0.2447 ( 2068 PWs) bands (ev): -12.0198 -12.0198 -11.0390 -11.0390 -10.6375 -10.6375 -3.0409 -3.0409 -2.4346 -2.4346 -2.0563 -2.0563 -1.4754 -1.4754 -1.2290 -1.2290 -0.9037 -0.9037 2.2507 2.2507 2.7479 2.7479 2.9697 2.9697 3.9476 3.9476 4.2635 4.2635 5.4603 5.4603 5.5661 5.5661 5.9897 5.9897 6.6556 6.6556 7.0554 7.0554 7.6107 7.6107 8.4928 8.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2925 0.3933 ( 2069 PWs) bands (ev): -11.7958 -11.7958 -11.0965 -11.0965 -10.5737 -10.5737 -3.2703 -3.2703 -3.0073 -3.0073 -2.1985 -2.1985 -1.5476 -1.5476 -1.2410 -1.2410 -0.9762 -0.9762 2.4347 2.4347 2.9703 2.9703 3.2519 3.2519 4.0126 4.0126 4.4938 4.4938 5.1540 5.1540 5.5464 5.5464 6.1116 6.1116 6.7319 6.7319 7.2694 7.2694 7.4644 7.4644 8.2512 8.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2925-0.4984 ( 2078 PWs) bands (ev): -11.6759 -11.6759 -11.1577 -11.1577 -10.6628 -10.6628 -3.2285 -3.2285 -3.0917 -3.0917 -2.1546 -2.1546 -1.5752 -1.5752 -1.2060 -1.2060 -1.0197 -1.0197 2.4412 2.4412 3.1278 3.1278 3.7573 3.7573 3.9793 3.9793 4.7618 4.7618 4.9239 4.9239 5.3230 5.3230 5.9986 5.9986 6.6898 6.6898 7.2943 7.2943 7.3776 7.3776 7.8109 7.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2925-0.3498 ( 2080 PWs) bands (ev): -11.8099 -11.8099 -11.1438 -11.1438 -10.8027 -10.8027 -3.0730 -3.0730 -2.6140 -2.6140 -1.8881 -1.8881 -1.5589 -1.5589 -1.1138 -1.1138 -0.9711 -0.9711 2.2732 2.2732 3.1242 3.1242 3.8529 3.8529 4.2984 4.2984 4.3892 4.3892 4.9532 4.9532 5.3859 5.3859 5.8331 5.8331 6.5650 6.5650 6.7497 6.7497 7.2624 7.2624 7.8499 7.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2925-0.2012 ( 2073 PWs) bands (ev): -12.0700 -12.0700 -11.0604 -11.0604 -10.8951 -10.8951 -2.8892 -2.8892 -2.2922 -2.2922 -1.5673 -1.5673 -1.4376 -1.4376 -1.0794 -1.0794 -0.3182 -0.3182 2.0011 2.0011 2.7560 2.7560 3.6509 3.6509 4.0649 4.0649 4.4125 4.4125 5.0066 5.0066 5.4246 5.4246 5.7848 5.7848 6.1029 6.1029 6.5669 6.5669 7.1961 7.1961 8.2608 8.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4388-0.0789 ( 2080 PWs) bands (ev): -12.0206 -12.0206 -10.9606 -10.9606 -10.9277 -10.9277 -3.0974 -3.0974 -2.7457 -2.7457 -1.6835 -1.6835 -1.4980 -1.4980 -1.1250 -1.1250 0.4714 0.4714 1.8416 1.8416 2.6879 2.6879 3.9745 3.9745 4.2421 4.2421 4.6084 4.6084 4.9283 4.9283 5.2614 5.2614 5.5971 5.5971 6.2476 6.2476 6.3765 6.3765 6.7670 6.7670 8.3728 8.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7187 0.7187 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4388 0.0698 ( 2076 PWs) bands (ev): -11.9735 -11.9735 -11.0247 -11.0247 -10.7753 -10.7753 -3.1414 -3.1414 -2.8236 -2.8236 -1.6324 -1.6324 -1.5693 -1.5693 -1.1596 -1.1596 -0.3710 -0.3710 2.1593 2.1593 2.8118 2.8118 3.6714 3.6714 4.0981 4.0981 4.4378 4.4378 5.0222 5.0222 5.6143 5.6143 5.6936 5.6936 6.4767 6.4767 6.5605 6.5605 7.2637 7.2637 8.2475 8.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4388 0.2184 ( 2069 PWs) bands (ev): -11.7958 -11.7958 -11.0965 -11.0965 -10.5737 -10.5737 -3.2703 -3.2703 -3.0074 -3.0074 -2.1985 -2.1985 -1.5476 -1.5476 -1.2410 -1.2410 -0.9762 -0.9762 2.4347 2.4347 2.9703 2.9703 3.2519 3.2519 4.0126 4.0126 4.4938 4.4938 5.1539 5.1539 5.5465 5.5465 6.1116 6.1116 6.7319 6.7319 7.2694 7.2694 7.4644 7.4644 8.2512 8.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4388 0.3670 ( 2073 PWs) bands (ev): -11.5910 -11.5910 -11.1825 -11.1825 -10.4292 -10.4292 -3.4463 -3.4463 -3.2246 -3.2246 -2.7441 -2.7441 -1.5697 -1.5697 -1.3213 -1.3213 -0.9471 -0.9471 2.5220 2.5220 2.9507 2.9507 3.2187 3.2187 3.9914 3.9914 4.6194 4.6194 5.3677 5.3677 5.4410 5.4410 6.4063 6.4063 6.6978 6.6978 6.9237 6.9237 8.1559 8.1559 8.3669 8.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2232 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4388-0.5247 ( 2078 PWs) bands (ev): -11.5113 -11.5113 -11.2326 -11.2326 -10.4744 -10.4744 -3.4354 -3.4354 -3.2398 -3.2398 -2.7300 -2.7300 -1.5806 -1.5806 -1.3161 -1.3161 -0.9711 -0.9711 2.5172 2.5172 3.1270 3.1270 3.3105 3.3105 3.9799 3.9799 4.7354 4.7354 5.2034 5.2034 5.4255 5.4255 6.2688 6.2688 6.7027 6.7027 7.0467 7.0467 8.1157 8.1157 8.1398 8.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4388-0.3761 ( 2078 PWs) bands (ev): -11.6759 -11.6759 -11.1577 -11.1577 -10.6628 -10.6628 -3.2285 -3.2285 -3.0917 -3.0917 -2.1546 -2.1546 -1.5752 -1.5752 -1.2060 -1.2060 -1.0197 -1.0197 2.4412 2.4412 3.1278 3.1278 3.7573 3.7573 3.9793 3.9793 4.7618 4.7618 4.9239 4.9239 5.3231 5.3231 5.9986 5.9986 6.6898 6.6898 7.2943 7.2943 7.3776 7.3776 7.8108 7.8108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4388-0.2275 ( 2083 PWs) bands (ev): -11.8995 -11.8995 -11.0599 -11.0599 -10.8351 -10.8351 -3.1091 -3.1091 -2.9021 -2.9021 -1.6349 -1.6349 -1.5744 -1.5744 -1.1460 -1.1460 -0.3548 -0.3548 2.2085 2.2085 2.9072 2.9072 4.0731 4.0731 4.1101 4.1101 4.6104 4.6104 5.0143 5.0143 5.3424 5.3424 5.6551 5.6551 6.3574 6.3574 6.5547 6.5547 6.8963 6.8963 8.1614 8.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.9124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314-0.0263 ( 2063 PWs) bands (ev): -12.4564 -12.4564 -10.9599 -10.9599 -10.9485 -10.9485 -2.5197 -2.5197 -1.5435 -1.5435 -1.3465 -1.3465 -0.9569 -0.9569 -0.6219 -0.6219 0.4808 0.4808 1.2995 1.2995 1.7486 1.7486 2.3405 2.3405 3.8980 3.8980 4.1157 4.1157 4.4399 4.4399 5.8648 5.8648 6.0389 6.0389 6.1144 6.1144 6.5472 6.5472 8.3888 8.3888 8.6351 8.6351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314 0.1223 ( 2066 PWs) bands (ev): -12.4023 -12.4023 -10.9756 -10.9756 -10.8656 -10.8656 -2.5833 -2.5833 -1.5803 -1.5803 -1.4406 -1.4406 -1.0345 -1.0345 -0.7512 -0.7512 -0.3241 -0.3241 1.5855 1.5855 2.1369 2.1369 2.3053 2.3053 3.8706 3.8706 4.2785 4.2785 4.6564 4.6564 5.9108 5.9108 5.9407 5.9407 6.2800 6.2800 6.5187 6.5187 8.3833 8.3833 8.6424 8.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314 0.2709 ( 2066 PWs) bands (ev): -12.1993 -12.1993 -10.9955 -10.9955 -10.7889 -10.7889 -2.8290 -2.8290 -2.1959 -2.1959 -1.5875 -1.5875 -1.3984 -1.3984 -1.1069 -1.1069 -0.3927 -0.3927 1.9158 1.9158 2.4630 2.4630 3.0201 3.0201 3.8867 3.8867 4.2625 4.2625 5.2700 5.2700 5.5716 5.5716 5.8922 5.8922 6.3934 6.3934 6.5483 6.5483 7.9083 7.9083 8.4722 8.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4259 0.4259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314 0.4196 ( 2076 PWs) bands (ev): -11.9735 -11.9735 -11.0247 -11.0247 -10.7753 -10.7753 -3.1414 -3.1414 -2.8236 -2.8236 -1.6324 -1.6324 -1.5693 -1.5693 -1.1596 -1.1596 -0.3711 -0.3711 2.1592 2.1592 2.8118 2.8118 3.6714 3.6714 4.0981 4.0981 4.4378 4.4378 5.0222 5.0222 5.6143 5.6143 5.6936 5.6936 6.4767 6.4767 6.5605 6.5605 7.2637 7.2637 8.2475 8.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314-0.4721 ( 2083 PWs) bands (ev): -11.8995 -11.8995 -11.0599 -11.0599 -10.8350 -10.8350 -3.1091 -3.1091 -2.9021 -2.9021 -1.6349 -1.6349 -1.5744 -1.5744 -1.1460 -1.1460 -0.3549 -0.3549 2.2085 2.2085 2.9072 2.9072 4.0731 4.0731 4.1101 4.1101 4.6104 4.6104 5.0143 5.0143 5.3424 5.3424 5.6552 5.6552 6.3574 6.3574 6.5547 6.5547 6.8963 6.8963 8.1615 8.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.9124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314-0.3235 ( 2073 PWs) bands (ev): -12.0701 -12.0701 -11.0604 -11.0604 -10.8951 -10.8951 -2.8892 -2.8892 -2.2922 -2.2922 -1.5673 -1.5673 -1.4376 -1.4376 -1.0794 -1.0794 -0.3183 -0.3183 2.0011 2.0011 2.7560 2.7560 3.6509 3.6509 4.0650 4.0650 4.4125 4.4125 5.0066 5.0066 5.4246 5.4246 5.7848 5.7848 6.1029 6.1029 6.5669 6.5669 7.1961 7.1961 8.2608 8.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0314-0.1749 ( 2078 PWs) bands (ev): -12.3220 -12.3220 -11.0194 -11.0194 -10.9319 -10.9319 -2.6722 -2.6722 -1.6310 -1.6310 -1.4304 -1.4304 -1.0226 -1.0226 -0.9479 -0.9479 -0.1133 -0.1133 1.6714 1.6714 2.4378 2.4378 2.7085 2.7085 4.0263 4.0263 4.0771 4.0771 4.8217 4.8217 5.5162 5.5162 5.9939 5.9939 6.0406 6.0406 6.5794 6.5794 7.8727 7.8727 8.4804 8.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148-0.0526 ( 2066 PWs) bands (ev): -12.4023 -12.4023 -10.9756 -10.9756 -10.8657 -10.8657 -2.5833 -2.5833 -1.5803 -1.5803 -1.4406 -1.4406 -1.0345 -1.0345 -0.7512 -0.7512 -0.3241 -0.3241 1.5855 1.5855 2.1369 2.1369 2.3053 2.3053 3.8706 3.8706 4.2785 4.2785 4.6564 4.6564 5.9108 5.9108 5.9407 5.9407 6.2799 6.2799 6.5187 6.5187 8.3833 8.3833 8.6424 8.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148 0.0960 ( 2066 PWs) bands (ev): -12.3931 -12.3931 -10.8614 -10.8614 -10.8508 -10.8508 -2.5139 -2.5139 -1.6581 -1.6581 -1.5567 -1.5567 -1.1269 -1.1269 -0.7698 -0.7698 -0.7081 -0.7081 0.8895 0.8895 2.3358 2.3358 2.3991 2.3991 4.0547 4.0547 4.5495 4.5495 4.5845 4.5845 6.0529 6.0529 6.3103 6.3103 6.3318 6.3318 6.3704 6.3704 8.7001 8.7001 8.7112 8.7112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9856 0.9856 0.7999 0.7999 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148 0.2447 ( 2060 PWs) bands (ev): -12.2261 -12.2261 -10.8511 -10.8511 -10.7545 -10.7545 -2.7225 -2.7225 -2.1729 -2.1729 -1.7275 -1.7275 -1.5103 -1.5103 -1.1849 -1.1849 -0.7174 -0.7174 0.9976 0.9976 2.7487 2.7487 2.8031 2.8031 3.9885 3.9885 4.4282 4.4282 5.3452 5.3452 5.9592 5.9592 6.2811 6.2811 6.3380 6.3380 6.5939 6.5939 8.4069 8.4069 8.6295 8.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148 0.3933 ( 2070 PWs) bands (ev): -12.0026 -12.0026 -10.8542 -10.8542 -10.7667 -10.7667 -3.1510 -3.1510 -2.7112 -2.7112 -1.7854 -1.7854 -1.6674 -1.6674 -1.2161 -1.2161 -0.7074 -0.7074 1.1833 1.1833 3.3259 3.3259 3.4750 3.4750 4.0789 4.0789 4.2590 4.2590 5.5454 5.5454 5.5697 5.5697 6.3856 6.3856 6.4245 6.4245 6.6101 6.6101 7.6425 7.6425 8.4885 8.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5674 0.5674 0.0701 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148-0.4984 ( 2085 PWs) bands (ev): -11.8630 -11.8630 -10.9384 -10.9384 -10.8625 -10.8625 -3.1116 -3.1116 -2.8886 -2.8886 -1.7394 -1.7394 -1.6725 -1.6725 -1.1839 -1.1839 -0.7069 -0.7069 1.3349 1.3349 3.7583 3.7583 3.7794 3.7794 4.1397 4.1397 4.7265 4.7265 5.0769 5.0769 5.4425 5.4425 6.2568 6.2568 6.4232 6.4232 6.5234 6.5234 6.8136 6.8136 8.3913 8.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0765 0.0765 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148-0.3498 ( 2076 PWs) bands (ev): -11.9617 -11.9617 -11.0802 -11.0802 -10.8711 -10.8711 -2.9348 -2.9348 -2.3547 -2.3547 -1.6215 -1.6215 -1.5224 -1.5224 -1.1122 -1.1122 -0.7148 -0.7148 1.4768 1.4768 3.2557 3.2557 3.6778 3.6778 4.5866 4.5866 4.6416 4.6416 5.0122 5.0122 5.4455 5.4455 5.7001 5.7001 6.3870 6.3870 6.5907 6.5907 6.6683 6.6683 8.3942 8.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5420 0.5420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1148-0.2012 ( 2078 PWs) bands (ev): -12.2257 -12.2257 -11.0647 -11.0647 -10.8724 -10.8724 -2.7815 -2.7815 -1.6739 -1.6739 -1.5004 -1.5004 -1.1106 -1.1106 -0.9358 -0.9358 -0.7262 -0.7262 1.7253 1.7253 2.6303 2.6303 2.9395 2.9395 4.0043 4.0043 4.6768 4.6768 4.8400 4.8400 5.4982 5.4982 5.6260 5.6260 6.3110 6.3110 6.6016 6.6016 7.5604 7.5604 8.5002 8.5002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2611-0.0789 ( 2066 PWs) bands (ev): -12.1993 -12.1993 -10.9954 -10.9954 -10.7889 -10.7889 -2.8290 -2.8290 -2.1959 -2.1959 -1.5875 -1.5875 -1.3984 -1.3984 -1.1069 -1.1069 -0.3927 -0.3927 1.9158 1.9158 2.4631 2.4631 3.0201 3.0201 3.8867 3.8867 4.2625 4.2625 5.2699 5.2699 5.5716 5.5716 5.8922 5.8922 6.3933 6.3933 6.5483 6.5483 7.9083 7.9083 8.4722 8.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4264 0.4264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2611 0.0698 ( 2060 PWs) bands (ev): -12.2261 -12.2261 -10.8510 -10.8510 -10.7546 -10.7546 -2.7226 -2.7226 -2.1729 -2.1729 -1.7275 -1.7275 -1.5103 -1.5103 -1.1849 -1.1849 -0.7174 -0.7174 0.9977 0.9977 2.7487 2.7487 2.8031 2.8031 3.9885 3.9885 4.4282 4.4282 5.3451 5.3451 5.9592 5.9592 6.2811 6.2811 6.3381 6.3381 6.5939 6.5939 8.4069 8.4069 8.6294 8.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9773 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2611 0.2184 ( 2068 PWs) bands (ev): -12.0941 -12.0941 -10.8196 -10.8196 -10.6195 -10.6195 -2.8270 -2.8270 -2.4309 -2.4309 -2.0706 -2.0706 -1.6315 -1.6315 -1.4628 -1.4628 -1.1150 -1.1150 0.8912 0.8912 2.6875 2.6875 3.1070 3.1070 3.8790 3.8790 4.7277 4.7277 5.7581 5.7581 6.0725 6.0725 6.1713 6.1713 6.5731 6.5731 7.0859 7.0859 8.4112 8.4112 8.6435 8.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2611 0.3670 ( 2067 PWs) bands (ev): -11.8896 -11.8896 -10.8511 -10.8511 -10.5650 -10.5650 -3.2157 -3.2157 -2.8453 -2.8453 -2.2412 -2.2412 -1.7284 -1.7284 -1.4679 -1.4679 -1.1379 -1.1379 0.9571 0.9571 3.0024 3.0024 3.5261 3.5261 3.9437 3.9437 4.7212 4.7212 5.6470 5.6470 6.0617 6.0617 6.2097 6.2097 6.6855 6.6855 7.4764 7.4764 7.9616 7.9616 8.4856 8.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2611-0.5247 ( 2081 PWs) bands (ev): -11.7159 -11.7159 -10.9717 -10.9717 -10.6662 -10.6662 -3.1964 -3.1964 -3.0141 -3.0141 -2.2125 -2.2125 -1.7205 -1.7205 -1.4297 -1.4297 -1.0991 -1.0991 1.0594 1.0594 3.5312 3.5312 3.7345 3.7345 4.3684 4.3684 4.7204 4.7204 5.1971 5.1971 5.7769 5.7769 6.2281 6.2281 6.7208 6.7208 7.2899 7.2899 7.3664 7.3664 8.2763 8.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2611-0.3761 ( 2077 PWs) bands (ev): -11.7269 -11.7269 -11.1506 -11.1506 -10.7518 -10.7518 -3.0884 -3.0884 -2.6222 -2.6222 -1.9639 -1.9639 -1.6355 -1.6355 -1.3075 -1.3075 -1.0542 -1.0542 1.2504 1.2504 3.6195 3.6195 3.8226 3.8226 4.5055 4.5055 5.0169 5.0169 5.1397 5.1397 5.1912 5.1912 6.0403 6.0403 6.6257 6.6257 6.7301 6.7301 6.9947 6.9947 8.1874 8.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2611-0.2275 ( 2067 PWs) bands (ev): -11.9898 -11.9898 -11.1252 -11.1252 -10.7844 -10.7844 -2.9976 -2.9976 -2.3000 -2.3000 -1.6182 -1.6182 -1.4316 -1.4316 -1.1135 -1.1135 -0.8334 -0.8334 1.7039 1.7039 3.0367 3.0367 3.4670 3.4670 4.2787 4.2787 4.7737 4.7737 5.0934 5.0934 5.3858 5.3858 5.6342 5.6342 6.4199 6.4199 6.6592 6.6592 7.2245 7.2245 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0954 0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4074-0.1051 ( 2076 PWs) bands (ev): -11.9735 -11.9735 -11.0247 -11.0247 -10.7754 -10.7754 -3.1414 -3.1414 -2.8236 -2.8236 -1.6324 -1.6324 -1.5693 -1.5693 -1.1596 -1.1596 -0.3711 -0.3711 2.1593 2.1593 2.8119 2.8119 3.6714 3.6714 4.0981 4.0981 4.4377 4.4377 5.0222 5.0222 5.6143 5.6143 5.6936 5.6936 6.4767 6.4767 6.5605 6.5605 7.2637 7.2637 8.2475 8.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4074 0.0435 ( 2070 PWs) bands (ev): -12.0026 -12.0026 -10.8541 -10.8541 -10.7667 -10.7667 -3.1511 -3.1511 -2.7112 -2.7112 -1.7854 -1.7854 -1.6674 -1.6674 -1.2161 -1.2161 -0.7074 -0.7074 1.1834 1.1834 3.3259 3.3259 3.4750 3.4750 4.0789 4.0789 4.2591 4.2591 5.5454 5.5454 5.5696 5.5696 6.3857 6.3857 6.4245 6.4245 6.6101 6.6101 7.6425 7.6425 8.4885 8.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5664 0.5664 0.0701 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4074 0.1921 ( 2067 PWs) bands (ev): -11.8896 -11.8896 -10.8511 -10.8511 -10.5650 -10.5650 -3.2158 -3.2158 -2.8453 -2.8453 -2.2411 -2.2411 -1.7284 -1.7284 -1.4679 -1.4679 -1.1379 -1.1379 0.9571 0.9571 3.0024 3.0024 3.5261 3.5261 3.9437 3.9437 4.7212 4.7212 5.6470 5.6470 6.0617 6.0617 6.2098 6.2098 6.6855 6.6855 7.4764 7.4764 7.9616 7.9616 8.4856 8.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4074 0.3407 ( 2080 PWs) bands (ev): -11.7142 -11.7142 -10.9193 -10.9193 -10.4123 -10.4123 -3.3919 -3.3919 -3.1101 -3.1101 -2.7574 -2.7574 -1.7334 -1.7334 -1.5295 -1.5295 -1.1135 -1.1135 0.9441 0.9441 2.9067 2.9067 3.6631 3.6631 4.0879 4.0879 4.8610 4.8610 5.7259 5.7259 5.8648 5.8648 6.3795 6.3795 6.8350 6.8350 7.7013 7.7013 8.1563 8.1563 8.5018 8.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6730 0.6730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4074-0.5510 ( 2080 PWs) bands (ev): -11.5489 -11.5489 -11.0695 -11.0695 -10.4604 -10.4604 -3.4039 -3.4039 -3.1759 -3.1759 -2.7810 -2.7810 -1.7276 -1.7276 -1.4984 -1.4984 -1.0475 -1.0475 1.0042 1.0042 3.2049 3.2049 3.7967 3.7967 4.3907 4.3907 4.9482 4.9482 5.2557 5.2557 5.7955 5.7955 6.3092 6.3092 6.8738 6.8738 7.3651 7.3651 8.1015 8.1015 8.2705 8.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4074-0.4024 ( 2087 PWs) bands (ev): -11.5106 -11.5106 -11.2475 -11.2475 -10.6131 -10.6131 -3.2548 -3.2548 -3.1103 -3.1103 -2.2208 -2.2208 -1.6831 -1.6831 -1.3706 -1.3706 -1.0255 -1.0255 1.1930 1.1930 3.7623 3.7623 4.0425 4.0425 4.2483 4.2483 4.7325 4.7325 5.1454 5.1454 5.4479 5.4479 6.0688 6.0688 6.8166 6.8166 7.3050 7.3050 7.4095 7.4095 7.8351 7.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4074-0.2538 ( 2086 PWs) bands (ev): -11.7707 -11.7707 -11.1764 -11.1764 -10.7225 -10.7225 -3.1785 -3.1785 -2.9907 -2.9907 -1.6904 -1.6904 -1.5270 -1.5270 -1.1585 -1.1585 -0.8224 -0.8224 1.7110 1.7110 3.3863 3.3863 4.0533 4.0533 4.4106 4.4106 4.7470 4.7470 4.7809 4.7809 5.2133 5.2133 5.7821 5.7821 6.6411 6.6411 6.7143 6.7143 7.2951 7.2951 7.8212 7.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703 0.0526 ( 2083 PWs) bands (ev): -11.8995 -11.8995 -11.0599 -11.0599 -10.8351 -10.8351 -3.1091 -3.1091 -2.9021 -2.9021 -1.6349 -1.6349 -1.5744 -1.5744 -1.1460 -1.1460 -0.3549 -0.3549 2.2086 2.2086 2.9072 2.9072 4.0732 4.0732 4.1101 4.1101 4.6104 4.6104 5.0143 5.0143 5.3424 5.3424 5.6551 5.6551 6.3574 6.3574 6.5548 6.5548 6.8963 6.8963 8.1614 8.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9125 0.9125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703 0.2012 ( 2085 PWs) bands (ev): -11.8629 -11.8629 -10.9385 -10.9385 -10.8625 -10.8625 -3.1116 -3.1116 -2.8886 -2.8886 -1.7394 -1.7394 -1.6726 -1.6726 -1.1839 -1.1839 -0.7069 -0.7069 1.3349 1.3349 3.7584 3.7584 3.7794 3.7794 4.1398 4.1398 4.7265 4.7265 5.0769 5.0769 5.4425 5.4425 6.2568 6.2568 6.4232 6.4232 6.5235 6.5235 6.8136 6.8136 8.3913 8.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0762 0.0762 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703 0.3498 ( 2081 PWs) bands (ev): -11.7159 -11.7159 -10.9718 -10.9718 -10.6662 -10.6662 -3.1964 -3.1964 -3.0141 -3.0141 -2.2124 -2.2124 -1.7205 -1.7205 -1.4297 -1.4297 -1.0991 -1.0991 1.0595 1.0595 3.5312 3.5312 3.7345 3.7345 4.3684 4.3684 4.7205 4.7205 5.1970 5.1970 5.7769 5.7769 6.2282 6.2282 6.7208 6.7208 7.2899 7.2899 7.3664 7.3664 8.2763 8.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703 0.4984 ( 2080 PWs) bands (ev): -11.5489 -11.5489 -11.0695 -11.0695 -10.4603 -10.4603 -3.4039 -3.4039 -3.1759 -3.1759 -2.7810 -2.7810 -1.7276 -1.7276 -1.4984 -1.4984 -1.0475 -1.0475 1.0042 1.0042 3.2049 3.2049 3.7967 3.7967 4.3907 4.3907 4.9482 4.9482 5.2557 5.2557 5.7956 5.7956 6.3092 6.3092 6.8738 6.8738 7.3651 7.3651 8.1015 8.1015 8.2705 8.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703-0.3933 ( 2080 PWs) bands (ev): -11.4109 -11.4109 -11.2471 -11.2471 -10.4235 -10.4235 -3.4280 -3.4280 -3.2149 -3.2149 -2.8151 -2.8151 -1.6960 -1.6960 -1.4663 -1.4663 -0.9906 -0.9906 1.0515 1.0515 3.0985 3.0985 3.9412 3.9412 4.5366 4.5366 5.0016 5.0016 5.4051 5.4051 5.4254 5.4254 6.4129 6.4129 6.7832 6.7832 7.0111 7.0111 8.1622 8.1622 8.3762 8.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1502 0.1502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703-0.2447 ( 2086 PWs) bands (ev): -11.5206 -11.5206 -11.2808 -11.2808 -10.5592 -10.5592 -3.3080 -3.3080 -3.0653 -3.0653 -2.2803 -2.2803 -1.6395 -1.6395 -1.3614 -1.3614 -0.9967 -0.9967 1.2332 1.2332 3.3423 3.3423 4.1794 4.1794 4.3925 4.3925 4.7149 4.7149 5.2299 5.2299 5.4147 5.4147 6.1184 6.1184 6.8189 6.8189 6.9289 6.9289 7.4997 7.4997 8.1693 8.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4703-0.0960 ( 2086 PWs) bands (ev): -11.7707 -11.7707 -11.1764 -11.1764 -10.7225 -10.7225 -3.1785 -3.1785 -2.9907 -2.9907 -1.6904 -1.6904 -1.5270 -1.5270 -1.1585 -1.1585 -0.8224 -0.8224 1.7110 1.7110 3.3863 3.3863 4.0532 4.0532 4.4106 4.4106 4.7469 4.7469 4.7809 4.7809 5.2133 5.2133 5.7821 5.7821 6.6411 6.6411 6.7143 6.7143 7.2951 7.2951 7.8211 7.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240 0.0263 ( 2073 PWs) bands (ev): -12.0700 -12.0700 -11.0605 -11.0605 -10.8951 -10.8951 -2.8892 -2.8892 -2.2922 -2.2922 -1.5673 -1.5673 -1.4376 -1.4376 -1.0794 -1.0794 -0.3183 -0.3183 2.0012 2.0012 2.7560 2.7560 3.6509 3.6509 4.0650 4.0650 4.4125 4.4125 5.0066 5.0066 5.4245 5.4245 5.7848 5.7848 6.1029 6.1029 6.5669 6.5669 7.1961 7.1961 8.2608 8.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240 0.1749 ( 2076 PWs) bands (ev): -11.9616 -11.9616 -11.0803 -11.0803 -10.8711 -10.8711 -2.9348 -2.9348 -2.3548 -2.3548 -1.6215 -1.6215 -1.5224 -1.5224 -1.1122 -1.1122 -0.7148 -0.7148 1.4768 1.4768 3.2556 3.2556 3.6779 3.6779 4.5866 4.5866 4.6416 4.6416 5.0122 5.0122 5.4454 5.4454 5.7000 5.7000 6.3871 6.3871 6.5907 6.5907 6.6683 6.6683 8.3942 8.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5409 0.5409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240 0.3235 ( 2077 PWs) bands (ev): -11.7268 -11.7268 -11.1507 -11.1507 -10.7517 -10.7517 -3.0884 -3.0884 -2.6222 -2.6222 -1.9639 -1.9639 -1.6355 -1.6355 -1.3075 -1.3075 -1.0542 -1.0542 1.2504 1.2504 3.6194 3.6194 3.8226 3.8226 4.5055 4.5055 5.0168 5.0168 5.1396 5.1396 5.1913 5.1913 6.0403 6.0403 6.6257 6.6257 6.7301 6.7301 6.9947 6.9947 8.1873 8.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240 0.4721 ( 2087 PWs) bands (ev): -11.5106 -11.5106 -11.2476 -11.2476 -10.6130 -10.6130 -3.2548 -3.2548 -3.1103 -3.1103 -2.2208 -2.2208 -1.6831 -1.6831 -1.3706 -1.3706 -1.0255 -1.0255 1.1930 1.1930 3.7623 3.7623 4.0425 4.0425 4.2483 4.2483 4.7324 4.7324 5.1454 5.1454 5.4479 5.4479 6.0688 6.0688 6.8166 6.8166 7.3050 7.3050 7.4095 7.4095 7.8350 7.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240-0.4196 ( 2086 PWs) bands (ev): -11.5207 -11.5207 -11.2808 -11.2808 -10.5591 -10.5591 -3.3079 -3.3079 -3.0653 -3.0653 -2.2804 -2.2804 -1.6395 -1.6395 -1.3614 -1.3614 -0.9967 -0.9967 1.2332 1.2332 3.3423 3.3423 4.1794 4.1794 4.3925 4.3925 4.7149 4.7149 5.2299 5.2299 5.4148 5.4148 6.1184 6.1184 6.8189 6.8189 6.9289 6.9289 7.4997 7.4997 8.1693 8.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240-0.2709 ( 2074 PWs) bands (ev): -11.7637 -11.7637 -11.2029 -11.2029 -10.6424 -10.6424 -3.1735 -3.1735 -2.4417 -2.4417 -2.1969 -2.1969 -1.5399 -1.5399 -1.3140 -1.3140 -0.9927 -0.9927 1.3831 1.3831 3.1064 3.1064 3.8620 3.8620 4.4074 4.4074 4.9352 4.9352 5.2558 5.2558 5.3375 5.3375 5.9590 5.9590 6.6920 6.6920 6.8218 6.8218 7.0604 7.0604 8.3948 8.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3240-0.1223 ( 2067 PWs) bands (ev): -11.9898 -11.9898 -11.1252 -11.1252 -10.7844 -10.7844 -2.9976 -2.9976 -2.3000 -2.3000 -1.6182 -1.6182 -1.4316 -1.4316 -1.1135 -1.1135 -0.8334 -0.8334 1.7039 1.7039 3.0366 3.0366 3.4670 3.4670 4.2787 4.2787 4.7737 4.7737 5.0934 5.0934 5.3858 5.3858 5.6342 5.6342 6.4199 6.4199 6.6592 6.6592 7.2245 7.2245 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0951 0.0951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777 0.0000 ( 2078 PWs) bands (ev): -12.3220 -12.3220 -11.0194 -11.0194 -10.9319 -10.9319 -2.6722 -2.6722 -1.6311 -1.6311 -1.4304 -1.4304 -1.0226 -1.0226 -0.9479 -0.9479 -0.1133 -0.1133 1.6715 1.6715 2.4378 2.4378 2.7084 2.7084 4.0264 4.0264 4.0771 4.0771 4.8217 4.8217 5.5162 5.5162 5.9939 5.9939 6.0406 6.0406 6.5794 6.5794 7.8727 7.8727 8.4804 8.4804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777 0.1486 ( 2078 PWs) bands (ev): -12.2257 -12.2257 -11.0648 -11.0648 -10.8724 -10.8724 -2.7815 -2.7815 -1.6739 -1.6739 -1.5004 -1.5004 -1.1106 -1.1106 -0.9358 -0.9358 -0.7262 -0.7262 1.7253 1.7253 2.6303 2.6303 2.9395 2.9395 4.0044 4.0044 4.6768 4.6768 4.8400 4.8400 5.4982 5.4982 5.6259 5.6259 6.3111 6.3111 6.6016 6.6016 7.5604 7.5604 8.5001 8.5001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777 0.2972 ( 2067 PWs) bands (ev): -11.9898 -11.9898 -11.1252 -11.1252 -10.7844 -10.7844 -2.9976 -2.9976 -2.3000 -2.3000 -1.6182 -1.6182 -1.4315 -1.4315 -1.1135 -1.1135 -0.8335 -0.8335 1.7039 1.7039 3.0366 3.0366 3.4670 3.4670 4.2787 4.2787 4.7736 4.7736 5.0934 5.0934 5.3858 5.3858 5.6342 5.6342 6.4199 6.4199 6.6592 6.6592 7.2245 7.2245 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0951 0.0951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777 0.4459 ( 2086 PWs) bands (ev): -11.7708 -11.7708 -11.1764 -11.1764 -10.7225 -10.7225 -3.1785 -3.1785 -2.9906 -2.9906 -1.6904 -1.6904 -1.5270 -1.5270 -1.1585 -1.1585 -0.8225 -0.8225 1.7110 1.7110 3.3862 3.3862 4.0532 4.0532 4.4106 4.4106 4.7469 4.7469 4.7809 4.7809 5.2133 5.2133 5.7822 5.7822 6.6411 6.6411 6.7144 6.7144 7.2951 7.2951 7.8212 7.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777-0.4459 ( 2086 PWs) bands (ev): -11.7708 -11.7708 -11.1764 -11.1764 -10.7225 -10.7225 -3.1785 -3.1785 -2.9906 -2.9906 -1.6904 -1.6904 -1.5270 -1.5270 -1.1585 -1.1585 -0.8225 -0.8225 1.7110 1.7110 3.3862 3.3862 4.0532 4.0532 4.4106 4.4106 4.7469 4.7469 4.7809 4.7809 5.2133 5.2133 5.7822 5.7822 6.6411 6.6411 6.7144 6.7144 7.2951 7.2951 7.8212 7.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777-0.2972 ( 2067 PWs) bands (ev): -11.9898 -11.9898 -11.1252 -11.1252 -10.7844 -10.7844 -2.9976 -2.9976 -2.3000 -2.3000 -1.6182 -1.6182 -1.4315 -1.4315 -1.1135 -1.1135 -0.8335 -0.8335 1.7039 1.7039 3.0366 3.0366 3.4670 3.4670 4.2787 4.2787 4.7736 4.7736 5.0934 5.0934 5.3858 5.3858 5.6342 5.6342 6.4199 6.4199 6.6592 6.6592 7.2245 7.2245 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0951 0.0951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1777-0.1486 ( 2078 PWs) bands (ev): -12.2257 -12.2257 -11.0648 -11.0648 -10.8724 -10.8724 -2.7815 -2.7815 -1.6739 -1.6739 -1.5004 -1.5004 -1.1106 -1.1106 -0.9358 -0.9358 -0.7262 -0.7262 1.7253 1.7253 2.6303 2.6303 2.9395 2.9395 4.0044 4.0044 4.6768 4.6768 4.8400 4.8400 5.4982 5.4982 5.6259 5.6259 6.3111 6.3111 6.6016 6.6016 7.5604 7.5604 8.5002 8.5002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629-0.0526 ( 2070 PWs) bands (ev): -12.2273 -12.2273 -10.9600 -10.9600 -10.9332 -10.9332 -2.7667 -2.7667 -2.1724 -2.1724 -1.5750 -1.5750 -1.3502 -1.3502 -1.0571 -1.0571 0.4748 0.4748 1.6210 1.6210 2.2469 2.2469 3.4945 3.4945 3.8894 3.8894 4.2079 4.2079 4.9653 4.9653 5.4379 5.4379 5.8635 5.8635 6.1862 6.1862 6.4403 6.4403 7.5892 7.5892 8.4796 8.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629 0.0960 ( 2066 PWs) bands (ev): -12.1993 -12.1993 -10.9955 -10.9955 -10.7889 -10.7889 -2.8290 -2.8290 -2.1959 -2.1959 -1.5875 -1.5875 -1.3984 -1.3984 -1.1069 -1.1069 -0.3926 -0.3926 1.9158 1.9158 2.4630 2.4630 3.0201 3.0201 3.8867 3.8867 4.2625 4.2625 5.2699 5.2699 5.5716 5.5716 5.8923 5.8923 6.3934 6.3934 6.5482 6.5482 7.9083 7.9083 8.4722 8.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4256 0.4256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629 0.2447 ( 2068 PWs) bands (ev): -12.0198 -12.0198 -11.0390 -11.0390 -10.6375 -10.6375 -3.0409 -3.0409 -2.4346 -2.4346 -2.0563 -2.0563 -1.4754 -1.4754 -1.2290 -1.2290 -0.9037 -0.9037 2.2507 2.2507 2.7479 2.7479 2.9697 2.9697 3.9476 3.9476 4.2635 4.2635 5.4603 5.4603 5.5661 5.5661 5.9897 5.9897 6.6556 6.6556 7.0554 7.0554 7.6107 7.6107 8.4927 8.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629 0.3933 ( 2069 PWs) bands (ev): -11.7958 -11.7958 -11.0965 -11.0965 -10.5737 -10.5737 -3.2703 -3.2703 -3.0073 -3.0073 -2.1985 -2.1985 -1.5476 -1.5476 -1.2410 -1.2410 -0.9762 -0.9762 2.4347 2.4347 2.9703 2.9703 3.2519 3.2519 4.0126 4.0126 4.4938 4.4938 5.1540 5.1540 5.5464 5.5464 6.1116 6.1116 6.7319 6.7319 7.2694 7.2694 7.4644 7.4644 8.2512 8.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629-0.4984 ( 2078 PWs) bands (ev): -11.6759 -11.6759 -11.1577 -11.1577 -10.6628 -10.6628 -3.2285 -3.2285 -3.0917 -3.0917 -2.1546 -2.1546 -1.5752 -1.5752 -1.2060 -1.2060 -1.0197 -1.0197 2.4412 2.4412 3.1278 3.1278 3.7573 3.7573 3.9793 3.9793 4.7618 4.7618 4.9239 4.9239 5.3230 5.3230 5.9986 5.9986 6.6898 6.6898 7.2943 7.2943 7.3776 7.3776 7.8109 7.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629-0.3498 ( 2080 PWs) bands (ev): -11.8099 -11.8099 -11.1438 -11.1438 -10.8027 -10.8027 -3.0730 -3.0730 -2.6140 -2.6140 -1.8881 -1.8881 -1.5589 -1.5589 -1.1138 -1.1138 -0.9711 -0.9711 2.2732 2.2732 3.1242 3.1242 3.8529 3.8529 4.2984 4.2984 4.3892 4.3892 4.9532 4.9532 5.3859 5.3859 5.8331 5.8331 6.5650 6.5650 6.7497 6.7497 7.2624 7.2624 7.8499 7.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0629-0.2012 ( 2073 PWs) bands (ev): -12.0700 -12.0700 -11.0604 -11.0604 -10.8951 -10.8951 -2.8892 -2.8892 -2.2922 -2.2922 -1.5673 -1.5673 -1.4376 -1.4376 -1.0794 -1.0794 -0.3182 -0.3182 2.0011 2.0011 2.7560 2.7560 3.6509 3.6509 4.0649 4.0649 4.4125 4.4125 5.0066 5.0066 5.4246 5.4246 5.7848 5.7848 6.1029 6.1029 6.5669 6.5669 7.1961 7.1961 8.2608 8.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0834-0.0789 ( 2066 PWs) bands (ev): -12.1993 -12.1993 -10.9954 -10.9954 -10.7889 -10.7889 -2.8290 -2.8290 -2.1959 -2.1959 -1.5875 -1.5875 -1.3984 -1.3984 -1.1069 -1.1069 -0.3927 -0.3927 1.9158 1.9158 2.4631 2.4631 3.0201 3.0201 3.8867 3.8867 4.2625 4.2625 5.2699 5.2699 5.5716 5.5716 5.8922 5.8922 6.3933 6.3933 6.5483 6.5483 7.9083 7.9083 8.4722 8.4722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4264 0.4264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0834 0.0698 ( 2060 PWs) bands (ev): -12.2261 -12.2261 -10.8510 -10.8510 -10.7546 -10.7546 -2.7226 -2.7226 -2.1729 -2.1729 -1.7275 -1.7275 -1.5103 -1.5103 -1.1849 -1.1849 -0.7174 -0.7174 0.9977 0.9977 2.7487 2.7487 2.8031 2.8031 3.9885 3.9885 4.4282 4.4282 5.3451 5.3451 5.9592 5.9592 6.2811 6.2811 6.3381 6.3381 6.5939 6.5939 8.4069 8.4069 8.6295 8.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9773 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0834 0.2184 ( 2068 PWs) bands (ev): -12.0941 -12.0941 -10.8196 -10.8196 -10.6195 -10.6195 -2.8270 -2.8270 -2.4309 -2.4309 -2.0706 -2.0706 -1.6315 -1.6315 -1.4628 -1.4628 -1.1150 -1.1150 0.8912 0.8912 2.6875 2.6875 3.1070 3.1070 3.8790 3.8790 4.7277 4.7277 5.7581 5.7581 6.0725 6.0725 6.1713 6.1713 6.5731 6.5731 7.0859 7.0859 8.4112 8.4112 8.6435 8.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0834 0.3670 ( 2067 PWs) bands (ev): -11.8896 -11.8896 -10.8511 -10.8511 -10.5650 -10.5650 -3.2157 -3.2157 -2.8453 -2.8453 -2.2412 -2.2412 -1.7284 -1.7284 -1.4679 -1.4679 -1.1379 -1.1379 0.9571 0.9571 3.0024 3.0024 3.5261 3.5261 3.9437 3.9437 4.7212 4.7212 5.6470 5.6470 6.0617 6.0617 6.2097 6.2097 6.6855 6.6855 7.4764 7.4764 7.9616 7.9616 8.4856 8.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0834-0.5247 ( 2081 PWs) bands (ev): -11.7159 -11.7159 -10.9717 -10.9717 -10.6662 -10.6662 -3.1964 -3.1964 -3.0141 -3.0141 -2.2125 -2.2125 -1.7205 -1.7205 -1.4297 -1.4297 -1.0991 -1.0991 1.0594 1.0594 3.5312 3.5312 3.7345 3.7345 4.3684 4.3684 4.7204 4.7204 5.1971 5.1971 5.7770 5.7770 6.2281 6.2281 6.7208 6.7208 7.2899 7.2899 7.3664 7.3664 8.2763 8.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0834-0.3761 ( 2077 PWs) bands (ev): -11.7269 -11.7269 -11.1506 -11.1506 -10.7518 -10.7518 -3.0884 -3.0884 -2.6222 -2.6222 -1.9639 -1.9639 -1.6355 -1.6355 -1.3075 -1.3075 -1.0542 -1.0542 1.2504 1.2504 3.6195 3.6195 3.8226 3.8226 4.5055 4.5055 5.0169 5.0169 5.1397 5.1397 5.1912 5.1912 6.0403 6.0403 6.6257 6.6257 6.7301 6.7301 6.9947 6.9947 8.1874 8.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0834-0.2275 ( 2067 PWs) bands (ev): -11.9898 -11.9898 -11.1252 -11.1252 -10.7844 -10.7844 -2.9976 -2.9976 -2.3000 -2.3000 -1.6182 -1.6182 -1.4315 -1.4315 -1.1135 -1.1135 -0.8334 -0.8334 1.7039 1.7039 3.0367 3.0367 3.4670 3.4670 4.2787 4.2787 4.7737 4.7737 5.0934 5.0934 5.3858 5.3858 5.6342 5.6342 6.4199 6.4199 6.6592 6.6592 7.2245 7.2245 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0954 0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2297-0.1051 ( 2068 PWs) bands (ev): -12.0198 -12.0198 -11.0390 -11.0390 -10.6375 -10.6375 -3.0409 -3.0409 -2.4346 -2.4346 -2.0563 -2.0563 -1.4754 -1.4754 -1.2290 -1.2290 -0.9037 -0.9037 2.2507 2.2507 2.7479 2.7479 2.9697 2.9697 3.9477 3.9477 4.2635 4.2635 5.4603 5.4603 5.5661 5.5661 5.9896 5.9896 6.6556 6.6556 7.0554 7.0554 7.6107 7.6107 8.4928 8.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297 0.0435 ( 2068 PWs) bands (ev): -12.0941 -12.0941 -10.8196 -10.8196 -10.6195 -10.6195 -2.8271 -2.8271 -2.4309 -2.4309 -2.0706 -2.0706 -1.6315 -1.6315 -1.4628 -1.4628 -1.1150 -1.1150 0.8912 0.8912 2.6876 2.6876 3.1070 3.1070 3.8790 3.8790 4.7277 4.7277 5.7581 5.7581 6.0725 6.0725 6.1714 6.1714 6.5732 6.5732 7.0858 7.0858 8.4111 8.4111 8.6435 8.6435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2297 0.1921 ( 2087 PWs) bands (ev): -12.0090 -12.0090 -10.6124 -10.6124 -10.5926 -10.5926 -2.7590 -2.7590 -2.4388 -2.4388 -2.4349 -2.4349 -1.8395 -1.8395 -1.7912 -1.7912 -1.4959 -1.4959 0.2630 0.2630 2.8530 2.8530 2.8700 2.8700 3.7192 3.7192 5.7713 5.7713 5.7799 5.7799 6.1820 6.1820 6.5431 6.5431 7.0662 7.0662 7.1219 7.1219 8.7256 8.7256 8.7326 8.7326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2297 0.3407 ( 2095 PWs) bands (ev): -11.8403 -11.8403 -10.6005 -10.6005 -10.5293 -10.5293 -3.2334 -3.2334 -2.6563 -2.6563 -2.5145 -2.5145 -2.0551 -2.0551 -1.8673 -1.8673 -1.4144 -1.4144 0.1128 0.1128 3.0473 3.0473 3.1354 3.1354 3.6950 3.6950 5.7755 5.7755 6.0424 6.0424 6.0866 6.0866 6.7641 6.7641 7.0597 7.0597 7.6204 7.6204 8.4488 8.4488 8.6738 8.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2297-0.5510 ( 2087 PWs) bands (ev): -11.6617 -11.6617 -10.7521 -10.7521 -10.6109 -10.6109 -3.2349 -3.2349 -2.9163 -2.9163 -2.4765 -2.4765 -2.0598 -2.0598 -1.8244 -1.8244 -1.2107 -1.2107 0.1763 0.1763 3.3908 3.3908 3.5447 3.5447 3.9171 3.9171 5.6228 5.6228 5.8397 5.8397 5.8496 5.8496 6.8608 6.8608 7.0627 7.0627 7.4244 7.4244 7.7087 7.7087 8.5325 8.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2297-0.4024 ( 2082 PWs) bands (ev): -11.5512 -11.5512 -11.1398 -11.1398 -10.6310 -10.6310 -3.1353 -3.1353 -2.6879 -2.6879 -2.4087 -2.4087 -1.8459 -1.8459 -1.6282 -1.6282 -1.0739 -1.0739 0.5164 0.5164 3.4528 3.4528 3.8266 3.8266 4.6763 4.6763 5.2021 5.2021 5.2680 5.2680 5.9039 5.9039 6.4401 6.4401 6.8464 6.8464 6.8764 6.8764 7.0758 7.0758 8.4125 8.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2297-0.2538 ( 2074 PWs) bands (ev): -11.7637 -11.7637 -11.2029 -11.2029 -10.6425 -10.6425 -3.1735 -3.1735 -2.4417 -2.4417 -2.1969 -2.1969 -1.5399 -1.5399 -1.3140 -1.3140 -0.9927 -0.9927 1.3831 1.3831 3.1065 3.1065 3.8620 3.8620 4.4074 4.4074 4.9352 4.9352 5.2558 5.2558 5.3375 5.3375 5.9590 5.9590 6.6920 6.6920 6.8218 6.8218 7.0603 7.0603 8.3948 8.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3760-0.1314 ( 2069 PWs) bands (ev): -11.7957 -11.7957 -11.0965 -11.0965 -10.5738 -10.5738 -3.2703 -3.2703 -3.0074 -3.0074 -2.1985 -2.1985 -1.5476 -1.5476 -1.2410 -1.2410 -0.9762 -0.9762 2.4347 2.4347 2.9703 2.9703 3.2519 3.2519 4.0126 4.0126 4.4937 4.4937 5.1539 5.1539 5.5464 5.5464 6.1116 6.1116 6.7319 6.7319 7.2694 7.2694 7.4643 7.4643 8.2512 8.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3760 0.0172 ( 2067 PWs) bands (ev): -11.8896 -11.8896 -10.8510 -10.8510 -10.5650 -10.5650 -3.2158 -3.2158 -2.8453 -2.8453 -2.2412 -2.2412 -1.7284 -1.7284 -1.4679 -1.4679 -1.1379 -1.1379 0.9571 0.9571 3.0024 3.0024 3.5261 3.5261 3.9437 3.9437 4.7212 4.7212 5.6470 5.6470 6.0617 6.0617 6.2098 6.2098 6.6856 6.6856 7.4763 7.4763 7.9616 7.9616 8.4856 8.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3760 0.1658 ( 2095 PWs) bands (ev): -11.8403 -11.8403 -10.6005 -10.6005 -10.5293 -10.5293 -3.2334 -3.2334 -2.6564 -2.6564 -2.5145 -2.5145 -2.0551 -2.0551 -1.8673 -1.8673 -1.4144 -1.4144 0.1128 0.1128 3.0474 3.0474 3.1353 3.1353 3.6950 3.6950 5.7756 5.7756 6.0423 6.0423 6.0866 6.0866 6.7641 6.7641 7.0598 7.0598 7.6203 7.6203 8.4488 8.4488 8.6738 8.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3760 0.3144 ( 2085 PWs) bands (ev): -11.7188 -11.7188 -10.5939 -10.5939 -10.3848 -10.3848 -3.3837 -3.3837 -3.0148 -3.0148 -2.6778 -2.6778 -2.2219 -2.2219 -1.8610 -1.8610 -1.4916 -1.4916 -0.1535 -0.1535 2.9604 2.9604 3.2861 3.2861 3.6430 3.6430 5.9519 5.9519 6.0922 6.0922 6.3535 6.3535 6.9494 6.9494 7.1830 7.1830 8.1669 8.1669 8.4792 8.4792 8.6853 8.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9326 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3760-0.5773 ( 2090 PWs) bands (ev): -11.5789 -11.5789 -10.7319 -10.7319 -10.4263 -10.4263 -3.3903 -3.3903 -3.0122 -3.0122 -2.8924 -2.8924 -2.2035 -2.2035 -1.8310 -1.8310 -1.2716 -1.2716 -0.1274 -0.1274 3.1866 3.1866 3.5595 3.5595 3.7550 3.7550 5.7550 5.7550 5.9861 5.9861 6.2892 6.2892 6.9783 6.9783 7.1183 7.1183 8.0258 8.0258 8.1083 8.1083 8.5313 8.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857 0.3760-0.4287 ( 2088 PWs) bands (ev): -11.4412 -11.4412 -11.0945 -11.0945 -10.5128 -10.5128 -3.2546 -3.2546 -3.0933 -3.0933 -2.5829 -2.5829 -2.0086 -2.0086 -1.6539 -1.6539 -1.0814 -1.0814 0.2442 0.2442 3.4348 3.4348 3.8445 3.8445 4.2362 4.2362 5.1558 5.1558 5.7422 5.7422 6.1412 6.1412 6.5114 6.5114 6.9643 6.9643 7.3505 7.3505 7.6397 7.6397 8.2948 8.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3760-0.2801 ( 2086 PWs) bands (ev): -11.5206 -11.5206 -11.2808 -11.2808 -10.5592 -10.5592 -3.3080 -3.3080 -3.0653 -3.0653 -2.2804 -2.2804 -1.6395 -1.6395 -1.3614 -1.3614 -0.9967 -0.9967 1.2332 1.2332 3.3424 3.3424 4.1794 4.1794 4.3925 4.3925 4.7149 4.7149 5.2299 5.2299 5.4147 5.4147 6.1184 6.1184 6.8189 6.8189 6.9289 6.9289 7.4996 7.4996 8.1694 8.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5017 0.0263 ( 2078 PWs) bands (ev): -11.6758 -11.6758 -11.1577 -11.1577 -10.6629 -10.6629 -3.2285 -3.2285 -3.0917 -3.0917 -2.1547 -2.1547 -1.5752 -1.5752 -1.2060 -1.2060 -1.0197 -1.0197 2.4413 2.4413 3.1278 3.1278 3.7573 3.7573 3.9794 3.9794 4.7618 4.7618 4.9239 4.9239 5.3230 5.3230 5.9985 5.9985 6.6898 6.6898 7.2943 7.2943 7.3776 7.3776 7.8109 7.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5017 0.1749 ( 2081 PWs) bands (ev): -11.7159 -11.7159 -10.9718 -10.9718 -10.6662 -10.6662 -3.1964 -3.1964 -3.0141 -3.0141 -2.2125 -2.2125 -1.7205 -1.7205 -1.4297 -1.4297 -1.0991 -1.0991 1.0595 1.0595 3.5312 3.5312 3.7345 3.7345 4.3684 4.3684 4.7205 4.7205 5.1970 5.1970 5.7769 5.7769 6.2282 6.2282 6.7208 6.7208 7.2899 7.2899 7.3664 7.3664 8.2763 8.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5017 0.3235 ( 2087 PWs) bands (ev): -11.6617 -11.6617 -10.7521 -10.7521 -10.6108 -10.6108 -3.2349 -3.2349 -2.9163 -2.9163 -2.4765 -2.4765 -2.0597 -2.0597 -1.8244 -1.8244 -1.2106 -1.2106 0.1763 0.1763 3.3908 3.3908 3.5448 3.5448 3.9171 3.9171 5.6228 5.6228 5.8397 5.8397 5.8496 5.8496 6.8608 6.8608 7.0627 7.0627 7.4243 7.4243 7.7087 7.7087 8.5324 8.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.5017 0.4721 ( 2090 PWs) bands (ev): -11.5789 -11.5789 -10.7320 -10.7320 -10.4263 -10.4263 -3.3903 -3.3903 -3.0122 -3.0122 -2.8924 -2.8924 -2.2035 -2.2035 -1.8310 -1.8310 -1.2716 -1.2716 -0.1274 -0.1274 3.1866 3.1866 3.5596 3.5596 3.7550 3.7550 5.7549 5.7549 5.9862 5.9862 6.2892 6.2892 6.9783 6.9783 7.1183 7.1183 8.0258 8.0258 8.1083 8.1083 8.5312 8.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857-0.5017-0.4196 ( 2090 PWs) bands (ev): -11.5003 -11.5003 -10.8492 -10.8492 -10.3994 -10.3994 -3.3727 -3.3727 -3.0838 -3.0838 -2.9746 -2.9746 -2.1543 -2.1543 -1.7858 -1.7858 -1.1980 -1.1980 -0.1126 -0.1126 3.1736 3.1736 3.6954 3.6954 3.8770 3.8770 5.7364 5.7364 5.8207 5.8207 6.3954 6.3954 6.8528 6.8528 7.1068 7.1068 7.7609 7.7609 8.1486 8.1486 8.5349 8.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3890 0.3890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5017-0.2709 ( 2088 PWs) bands (ev): -11.4412 -11.4412 -11.0946 -11.0946 -10.5127 -10.5127 -3.2546 -3.2546 -3.0933 -3.0933 -2.5829 -2.5829 -2.0087 -2.0087 -1.6539 -1.6539 -1.0814 -1.0814 0.2442 0.2442 3.4348 3.4348 3.8445 3.8445 4.2362 4.2362 5.1558 5.1558 5.7422 5.7422 6.1412 6.1412 6.5114 6.5114 6.9643 6.9643 7.3506 7.3506 7.6397 7.6397 8.2948 8.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5017-0.1223 ( 2087 PWs) bands (ev): -11.5105 -11.5105 -11.2476 -11.2476 -10.6131 -10.6131 -3.2548 -3.2548 -3.1103 -3.1103 -2.2208 -2.2208 -1.6831 -1.6831 -1.3706 -1.3706 -1.0255 -1.0255 1.1930 1.1930 3.7623 3.7623 4.0425 4.0425 4.2483 4.2483 4.7324 4.7324 5.1454 5.1454 5.4479 5.4479 6.0688 6.0688 6.8166 6.8166 7.3050 7.3050 7.4095 7.4095 7.8351 7.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554-0.0000 ( 2080 PWs) bands (ev): -11.8098 -11.8098 -11.1439 -11.1439 -10.8027 -10.8027 -3.0730 -3.0730 -2.6140 -2.6140 -1.8881 -1.8881 -1.5589 -1.5589 -1.1138 -1.1138 -0.9711 -0.9711 2.2733 2.2733 3.1242 3.1242 3.8529 3.8529 4.2984 4.2984 4.3892 4.3892 4.9532 4.9532 5.3859 5.3859 5.8331 5.8331 6.5650 6.5650 6.7497 6.7497 7.2624 7.2624 7.8499 7.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554 0.1486 ( 2077 PWs) bands (ev): -11.7268 -11.7268 -11.1507 -11.1507 -10.7518 -10.7518 -3.0884 -3.0884 -2.6222 -2.6222 -1.9639 -1.9639 -1.6355 -1.6355 -1.3075 -1.3075 -1.0542 -1.0542 1.2504 1.2504 3.6194 3.6194 3.8226 3.8226 4.5056 4.5056 5.0169 5.0169 5.1396 5.1396 5.1912 5.1912 6.0403 6.0403 6.6257 6.6257 6.7301 6.7301 6.9947 6.9947 8.1873 8.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554 0.2972 ( 2082 PWs) bands (ev): -11.5512 -11.5512 -11.1399 -11.1399 -10.6309 -10.6309 -3.1353 -3.1353 -2.6879 -2.6879 -2.4086 -2.4086 -1.8459 -1.8459 -1.6282 -1.6282 -1.0739 -1.0739 0.5164 0.5164 3.4527 3.4527 3.8267 3.8267 4.6763 4.6763 5.2021 5.2021 5.2680 5.2680 5.9040 5.9040 6.4401 6.4401 6.8465 6.8465 6.8764 6.8764 7.0758 7.0758 8.4125 8.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554 0.4459 ( 2088 PWs) bands (ev): -11.4412 -11.4412 -11.0946 -11.0946 -10.5127 -10.5127 -3.2546 -3.2546 -3.0933 -3.0933 -2.5829 -2.5829 -2.0086 -2.0086 -1.6539 -1.6539 -1.0814 -1.0814 0.2442 0.2442 3.4348 3.4348 3.8445 3.8445 4.2362 4.2362 5.1558 5.1558 5.7422 5.7422 6.1413 6.1413 6.5114 6.5114 6.9643 6.9643 7.3506 7.3506 7.6397 7.6397 8.2947 8.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554-0.4459 ( 2088 PWs) bands (ev): -11.4412 -11.4412 -11.0946 -11.0946 -10.5127 -10.5127 -3.2546 -3.2546 -3.0933 -3.0933 -2.5829 -2.5829 -2.0086 -2.0086 -1.6539 -1.6539 -1.0814 -1.0814 0.2442 0.2442 3.4348 3.4348 3.8445 3.8445 4.2362 4.2362 5.1558 5.1558 5.7422 5.7422 6.1413 6.1413 6.5114 6.5114 6.9643 6.9643 7.3506 7.3506 7.6397 7.6397 8.2947 8.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554-0.2972 ( 2082 PWs) bands (ev): -11.5512 -11.5512 -11.1399 -11.1399 -10.6309 -10.6309 -3.1353 -3.1353 -2.6879 -2.6879 -2.4086 -2.4086 -1.8459 -1.8459 -1.6282 -1.6282 -1.0739 -1.0739 0.5164 0.5164 3.4527 3.4527 3.8267 3.8267 4.6763 4.6763 5.2021 5.2021 5.2680 5.2680 5.9040 5.9040 6.4401 6.4401 6.8465 6.8465 6.8764 6.8764 7.0758 7.0758 8.4125 8.4125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3554-0.1486 ( 2077 PWs) bands (ev): -11.7268 -11.7268 -11.1507 -11.1507 -10.7518 -10.7518 -3.0884 -3.0884 -2.6222 -2.6222 -1.9639 -1.9639 -1.6355 -1.6355 -1.3075 -1.3075 -1.0542 -1.0542 1.2504 1.2504 3.6194 3.6194 3.8226 3.8226 4.5056 4.5056 5.0169 5.0169 5.1396 5.1396 5.1912 5.1912 6.0403 6.0403 6.6257 6.6257 6.7301 6.7301 6.9947 6.9947 8.1873 8.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091-0.0263 ( 2073 PWs) bands (ev): -12.0700 -12.0700 -11.0605 -11.0605 -10.8951 -10.8951 -2.8892 -2.8892 -2.2922 -2.2922 -1.5673 -1.5673 -1.4376 -1.4376 -1.0794 -1.0794 -0.3183 -0.3183 2.0012 2.0012 2.7560 2.7560 3.6509 3.6509 4.0650 4.0650 4.4125 4.4125 5.0066 5.0066 5.4245 5.4245 5.7848 5.7848 6.1029 6.1029 6.5669 6.5669 7.1961 7.1961 8.2608 8.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091 0.1223 ( 2067 PWs) bands (ev): -11.9898 -11.9898 -11.1252 -11.1252 -10.7844 -10.7844 -2.9976 -2.9976 -2.3000 -2.3000 -1.6182 -1.6182 -1.4316 -1.4316 -1.1135 -1.1135 -0.8334 -0.8334 1.7039 1.7039 3.0366 3.0366 3.4670 3.4670 4.2787 4.2787 4.7736 4.7736 5.0934 5.0934 5.3858 5.3858 5.6342 5.6342 6.4199 6.4199 6.6592 6.6592 7.2245 7.2245 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0951 0.0951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091 0.2709 ( 2074 PWs) bands (ev): -11.7637 -11.7637 -11.2029 -11.2029 -10.6424 -10.6424 -3.1735 -3.1735 -2.4417 -2.4417 -2.1969 -2.1969 -1.5399 -1.5399 -1.3140 -1.3140 -0.9927 -0.9927 1.3831 1.3831 3.1064 3.1064 3.8620 3.8620 4.4074 4.4074 4.9352 4.9352 5.2558 5.2558 5.3375 5.3375 5.9590 5.9590 6.6920 6.6920 6.8218 6.8218 7.0604 7.0604 8.3948 8.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091 0.4196 ( 2086 PWs) bands (ev): -11.5207 -11.5207 -11.2808 -11.2808 -10.5591 -10.5591 -3.3079 -3.3079 -3.0653 -3.0653 -2.2804 -2.2804 -1.6395 -1.6395 -1.3614 -1.3614 -0.9967 -0.9967 1.2332 1.2332 3.3423 3.3423 4.1794 4.1794 4.3925 4.3925 4.7149 4.7149 5.2299 5.2299 5.4148 5.4148 6.1184 6.1184 6.8189 6.8189 6.9289 6.9289 7.4997 7.4997 8.1693 8.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091-0.4721 ( 2087 PWs) bands (ev): -11.5106 -11.5106 -11.2476 -11.2476 -10.6130 -10.6130 -3.2548 -3.2548 -3.1103 -3.1103 -2.2208 -2.2208 -1.6831 -1.6831 -1.3706 -1.3706 -1.0255 -1.0255 1.1930 1.1930 3.7623 3.7623 4.0425 4.0425 4.2483 4.2483 4.7324 4.7324 5.1454 5.1454 5.4479 5.4479 6.0688 6.0688 6.8166 6.8166 7.3050 7.3050 7.4095 7.4095 7.8350 7.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091-0.3235 ( 2077 PWs) bands (ev): -11.7268 -11.7268 -11.1507 -11.1507 -10.7517 -10.7517 -3.0884 -3.0884 -2.6222 -2.6222 -1.9639 -1.9639 -1.6355 -1.6355 -1.3075 -1.3075 -1.0542 -1.0542 1.2504 1.2504 3.6194 3.6194 3.8226 3.8226 4.5055 4.5055 5.0168 5.0168 5.1396 5.1396 5.1913 5.1913 6.0403 6.0403 6.6257 6.6257 6.7301 6.7301 6.9947 6.9947 8.1873 8.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2091-0.1749 ( 2076 PWs) bands (ev): -11.9616 -11.9616 -11.0803 -11.0803 -10.8711 -10.8711 -2.9348 -2.9348 -2.3548 -2.3548 -1.6215 -1.6215 -1.5224 -1.5224 -1.1122 -1.1122 -0.7148 -0.7148 1.4768 1.4768 3.2556 3.2556 3.6779 3.6779 4.5866 4.5866 4.6416 4.6416 5.0122 5.0122 5.4454 5.4454 5.7000 5.7000 6.3871 6.3871 6.5907 6.5907 6.6683 6.6683 8.3942 8.3942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5411 0.5411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943-0.0789 ( 2080 PWs) bands (ev): -12.0206 -12.0206 -10.9606 -10.9606 -10.9277 -10.9277 -3.0974 -3.0974 -2.7457 -2.7457 -1.6835 -1.6835 -1.4980 -1.4980 -1.1250 -1.1250 0.4714 0.4714 1.8416 1.8416 2.6879 2.6879 3.9745 3.9745 4.2421 4.2421 4.6084 4.6084 4.9283 4.9283 5.2614 5.2614 5.5971 5.5971 6.2476 6.2476 6.3765 6.3765 6.7670 6.7670 8.3728 8.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7187 0.7187 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943 0.0698 ( 2076 PWs) bands (ev): -11.9735 -11.9735 -11.0247 -11.0247 -10.7753 -10.7753 -3.1414 -3.1414 -2.8236 -2.8236 -1.6324 -1.6324 -1.5693 -1.5693 -1.1596 -1.1596 -0.3710 -0.3710 2.1593 2.1593 2.8118 2.8118 3.6714 3.6714 4.0981 4.0981 4.4378 4.4378 5.0222 5.0222 5.6143 5.6143 5.6936 5.6936 6.4767 6.4767 6.5605 6.5605 7.2637 7.2637 8.2475 8.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943 0.2184 ( 2069 PWs) bands (ev): -11.7958 -11.7958 -11.0965 -11.0965 -10.5737 -10.5737 -3.2703 -3.2703 -3.0074 -3.0074 -2.1985 -2.1985 -1.5476 -1.5476 -1.2410 -1.2410 -0.9762 -0.9762 2.4347 2.4347 2.9703 2.9703 3.2519 3.2519 4.0126 4.0126 4.4938 4.4938 5.1539 5.1539 5.5465 5.5465 6.1116 6.1116 6.7319 6.7319 7.2694 7.2694 7.4644 7.4644 8.2512 8.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943 0.3670 ( 2073 PWs) bands (ev): -11.5910 -11.5910 -11.1825 -11.1825 -10.4292 -10.4292 -3.4463 -3.4463 -3.2246 -3.2246 -2.7441 -2.7441 -1.5697 -1.5697 -1.3213 -1.3213 -0.9471 -0.9471 2.5220 2.5220 2.9507 2.9507 3.2187 3.2187 3.9914 3.9914 4.6195 4.6195 5.3677 5.3677 5.4410 5.4410 6.4063 6.4063 6.6978 6.6978 6.9237 6.9237 8.1559 8.1559 8.3669 8.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2231 0.2231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943-0.5247 ( 2078 PWs) bands (ev): -11.5113 -11.5113 -11.2326 -11.2326 -10.4744 -10.4744 -3.4353 -3.4353 -3.2398 -3.2398 -2.7300 -2.7300 -1.5806 -1.5806 -1.3161 -1.3161 -0.9711 -0.9711 2.5172 2.5172 3.1270 3.1270 3.3105 3.3105 3.9799 3.9799 4.7354 4.7354 5.2034 5.2034 5.4255 5.4255 6.2688 6.2688 6.7027 6.7027 7.0467 7.0467 8.1157 8.1157 8.1398 8.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943-0.3761 ( 2078 PWs) bands (ev): -11.6759 -11.6759 -11.1577 -11.1577 -10.6628 -10.6628 -3.2285 -3.2285 -3.0917 -3.0917 -2.1546 -2.1546 -1.5752 -1.5752 -1.2060 -1.2060 -1.0197 -1.0197 2.4412 2.4412 3.1278 3.1278 3.7573 3.7573 3.9793 3.9793 4.7618 4.7618 4.9239 4.9239 5.3231 5.3231 5.9986 5.9986 6.6898 6.6898 7.2943 7.2943 7.3776 7.3776 7.8108 7.8108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0943-0.2275 ( 2083 PWs) bands (ev): -11.8995 -11.8995 -11.0599 -11.0599 -10.8351 -10.8351 -3.1091 -3.1091 -2.9021 -2.9021 -1.6349 -1.6349 -1.5744 -1.5744 -1.1460 -1.1460 -0.3548 -0.3548 2.2085 2.2085 2.9072 2.9072 4.0731 4.0731 4.1101 4.1101 4.6104 4.6104 5.0143 5.0143 5.3424 5.3424 5.6551 5.6551 6.3574 6.3574 6.5547 6.5547 6.8963 6.8963 8.1615 8.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9124 0.9124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0520-0.1051 ( 2076 PWs) bands (ev): -11.9735 -11.9735 -11.0247 -11.0247 -10.7754 -10.7754 -3.1414 -3.1414 -2.8236 -2.8236 -1.6324 -1.6324 -1.5693 -1.5693 -1.1596 -1.1596 -0.3711 -0.3711 2.1593 2.1593 2.8119 2.8119 3.6714 3.6714 4.0981 4.0981 4.4377 4.4377 5.0222 5.0222 5.6143 5.6143 5.6936 5.6936 6.4767 6.4767 6.5605 6.5605 7.2637 7.2637 8.2475 8.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0520 0.0435 ( 2070 PWs) bands (ev): -12.0026 -12.0026 -10.8541 -10.8541 -10.7667 -10.7667 -3.1511 -3.1511 -2.7112 -2.7112 -1.7854 -1.7854 -1.6674 -1.6674 -1.2161 -1.2161 -0.7074 -0.7074 1.1834 1.1834 3.3259 3.3259 3.4750 3.4750 4.0789 4.0789 4.2591 4.2591 5.5454 5.5454 5.5696 5.5696 6.3857 6.3857 6.4245 6.4245 6.6101 6.6101 7.6425 7.6425 8.4885 8.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5665 0.5665 0.0701 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0520 0.1921 ( 2067 PWs) bands (ev): -11.8896 -11.8896 -10.8511 -10.8511 -10.5650 -10.5650 -3.2158 -3.2158 -2.8453 -2.8453 -2.2411 -2.2411 -1.7284 -1.7284 -1.4679 -1.4679 -1.1379 -1.1379 0.9571 0.9571 3.0024 3.0024 3.5261 3.5261 3.9437 3.9437 4.7212 4.7212 5.6470 5.6470 6.0617 6.0617 6.2098 6.2098 6.6855 6.6855 7.4764 7.4764 7.9616 7.9616 8.4856 8.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0520 0.3407 ( 2080 PWs) bands (ev): -11.7142 -11.7142 -10.9193 -10.9193 -10.4123 -10.4123 -3.3919 -3.3919 -3.1101 -3.1101 -2.7574 -2.7574 -1.7334 -1.7334 -1.5296 -1.5296 -1.1135 -1.1135 0.9441 0.9441 2.9067 2.9067 3.6631 3.6631 4.0879 4.0879 4.8610 4.8610 5.7259 5.7259 5.8648 5.8648 6.3795 6.3795 6.8350 6.8350 7.7013 7.7013 8.1563 8.1563 8.5018 8.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6729 0.6729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0520-0.5510 ( 2080 PWs) bands (ev): -11.5489 -11.5489 -11.0695 -11.0695 -10.4604 -10.4604 -3.4039 -3.4039 -3.1759 -3.1759 -2.7810 -2.7810 -1.7276 -1.7276 -1.4984 -1.4984 -1.0475 -1.0475 1.0042 1.0042 3.2049 3.2049 3.7967 3.7967 4.3907 4.3907 4.9481 4.9481 5.2557 5.2557 5.7955 5.7955 6.3092 6.3092 6.8738 6.8738 7.3651 7.3651 8.1015 8.1015 8.2705 8.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0520-0.4024 ( 2087 PWs) bands (ev): -11.5106 -11.5106 -11.2475 -11.2475 -10.6131 -10.6131 -3.2548 -3.2548 -3.1103 -3.1103 -2.2208 -2.2208 -1.6831 -1.6831 -1.3706 -1.3706 -1.0255 -1.0255 1.1930 1.1930 3.7623 3.7623 4.0425 4.0425 4.2483 4.2483 4.7325 4.7325 5.1454 5.1454 5.4479 5.4479 6.0688 6.0688 6.8166 6.8166 7.3050 7.3050 7.4095 7.4095 7.8351 7.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0520-0.2538 ( 2086 PWs) bands (ev): -11.7707 -11.7707 -11.1764 -11.1764 -10.7225 -10.7225 -3.1785 -3.1785 -2.9907 -2.9907 -1.6904 -1.6904 -1.5270 -1.5270 -1.1585 -1.1585 -0.8224 -0.8224 1.7110 1.7110 3.3863 3.3863 4.0533 4.0533 4.4106 4.4106 4.7469 4.7469 4.7809 4.7809 5.2133 5.2133 5.7821 5.7821 6.6411 6.6411 6.7143 6.7143 7.2951 7.2951 7.8212 7.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983-0.1314 ( 2069 PWs) bands (ev): -11.7957 -11.7957 -11.0965 -11.0965 -10.5738 -10.5738 -3.2703 -3.2703 -3.0074 -3.0074 -2.1985 -2.1985 -1.5476 -1.5476 -1.2410 -1.2410 -0.9762 -0.9762 2.4347 2.4347 2.9703 2.9703 3.2519 3.2519 4.0126 4.0126 4.4937 4.4937 5.1539 5.1539 5.5464 5.5464 6.1116 6.1116 6.7319 6.7319 7.2694 7.2694 7.4643 7.4643 8.2512 8.2512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 0.0172 ( 2067 PWs) bands (ev): -11.8896 -11.8896 -10.8510 -10.8510 -10.5650 -10.5650 -3.2158 -3.2158 -2.8453 -2.8453 -2.2412 -2.2412 -1.7284 -1.7284 -1.4679 -1.4679 -1.1379 -1.1379 0.9571 0.9571 3.0024 3.0024 3.5261 3.5261 3.9437 3.9437 4.7212 4.7212 5.6470 5.6470 6.0617 6.0617 6.2097 6.2097 6.6856 6.6856 7.4763 7.4763 7.9616 7.9616 8.4856 8.4856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1983 0.1658 ( 2095 PWs) bands (ev): -11.8403 -11.8403 -10.6005 -10.6005 -10.5293 -10.5293 -3.2334 -3.2334 -2.6564 -2.6564 -2.5145 -2.5145 -2.0551 -2.0551 -1.8673 -1.8673 -1.4144 -1.4144 0.1128 0.1128 3.0474 3.0474 3.1353 3.1353 3.6950 3.6950 5.7756 5.7756 6.0423 6.0423 6.0866 6.0866 6.7641 6.7641 7.0598 7.0598 7.6203 7.6203 8.4488 8.4488 8.6738 8.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.1983 0.3144 ( 2085 PWs) bands (ev): -11.7188 -11.7188 -10.5939 -10.5939 -10.3848 -10.3848 -3.3837 -3.3837 -3.0148 -3.0148 -2.6778 -2.6778 -2.2219 -2.2219 -1.8610 -1.8610 -1.4916 -1.4916 -0.1535 -0.1535 2.9604 2.9604 3.2861 3.2861 3.6430 3.6430 5.9519 5.9519 6.0922 6.0922 6.3535 6.3535 6.9494 6.9494 7.1830 7.1830 8.1669 8.1669 8.4792 8.4792 8.6853 8.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9326 0.9326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1983-0.5773 ( 2090 PWs) bands (ev): -11.5789 -11.5789 -10.7319 -10.7319 -10.4263 -10.4263 -3.3903 -3.3903 -3.0122 -3.0122 -2.8924 -2.8924 -2.2035 -2.2035 -1.8310 -1.8310 -1.2716 -1.2716 -0.1274 -0.1274 3.1866 3.1866 3.5595 3.5595 3.7550 3.7550 5.7550 5.7550 5.9861 5.9861 6.2892 6.2892 6.9783 6.9783 7.1182 7.1182 8.0258 8.0258 8.1083 8.1083 8.5313 8.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286 0.1983-0.4287 ( 2088 PWs) bands (ev): -11.4412 -11.4412 -11.0945 -11.0945 -10.5128 -10.5128 -3.2546 -3.2546 -3.0933 -3.0933 -2.5829 -2.5829 -2.0086 -2.0086 -1.6539 -1.6539 -1.0814 -1.0814 0.2442 0.2442 3.4348 3.4348 3.8445 3.8445 4.2362 4.2362 5.1558 5.1558 5.7422 5.7422 6.1412 6.1412 6.5114 6.5114 6.9643 6.9643 7.3505 7.3505 7.6397 7.6397 8.2948 8.2948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1983-0.2801 ( 2086 PWs) bands (ev): -11.5206 -11.5206 -11.2808 -11.2808 -10.5592 -10.5592 -3.3080 -3.3080 -3.0653 -3.0653 -2.2804 -2.2804 -1.6395 -1.6395 -1.3614 -1.3614 -0.9967 -0.9967 1.2332 1.2332 3.3424 3.3424 4.1794 4.1794 4.3925 4.3925 4.7149 4.7149 5.2299 5.2299 5.4147 5.4147 6.1184 6.1184 6.8189 6.8189 6.9289 6.9289 7.4996 7.4996 8.1694 8.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3445-0.1577 ( 2073 PWs) bands (ev): -11.5910 -11.5910 -11.1825 -11.1825 -10.4292 -10.4292 -3.4463 -3.4463 -3.2247 -3.2247 -2.7442 -2.7442 -1.5697 -1.5697 -1.3213 -1.3213 -0.9471 -0.9471 2.5221 2.5221 2.9507 2.9507 3.2187 3.2187 3.9915 3.9915 4.6194 4.6194 5.3677 5.3677 5.4410 5.4410 6.4062 6.4062 6.6978 6.6978 6.9237 6.9237 8.1559 8.1559 8.3669 8.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2239 0.2239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3445-0.0091 ( 2080 PWs) bands (ev): -11.7142 -11.7142 -10.9192 -10.9192 -10.4123 -10.4123 -3.3920 -3.3920 -3.1102 -3.1102 -2.7574 -2.7574 -1.7334 -1.7334 -1.5295 -1.5295 -1.1135 -1.1135 0.9441 0.9441 2.9067 2.9067 3.6631 3.6631 4.0879 4.0879 4.8610 4.8610 5.7259 5.7259 5.8648 5.8648 6.3794 6.3794 6.8350 6.8350 7.7013 7.7013 8.1563 8.1563 8.5018 8.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6739 0.6739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3445 0.1395 ( 2085 PWs) bands (ev): -11.7187 -11.7187 -10.5939 -10.5939 -10.3848 -10.3848 -3.3837 -3.3837 -3.0148 -3.0148 -2.6778 -2.6778 -2.2219 -2.2219 -1.8610 -1.8610 -1.4916 -1.4916 -0.1535 -0.1535 2.9605 2.9605 3.2861 3.2861 3.6430 3.6430 5.9519 5.9519 6.0922 6.0922 6.3535 6.3535 6.9494 6.9494 7.1830 7.1830 8.1668 8.1668 8.4791 8.4791 8.6854 8.6854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9329 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3445 0.2881 ( 2082 PWs) bands (ev): -11.6630 -11.6630 -10.3830 -10.3830 -10.3544 -10.3544 -3.4401 -3.4401 -3.2996 -3.2996 -2.6668 -2.6668 -2.1842 -2.1842 -2.1358 -2.1358 -1.8144 -1.8144 -0.5567 -0.5567 3.0095 3.0095 3.0789 3.0789 3.5458 3.5458 6.2865 6.2865 6.3586 6.3586 6.3594 6.3594 7.1139 7.1139 8.1374 8.1374 8.1865 8.1865 8.7828 8.7828 8.7848 8.7848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9055 0.9055 0.8998 0.8998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3445-0.6036 ( 2075 PWs) bands (ev): -11.5867 -11.5867 -10.4670 -10.4670 -10.3731 -10.3731 -3.4413 -3.4413 -3.3096 -3.3096 -2.6307 -2.6307 -2.5646 -2.5646 -1.9943 -1.9943 -1.5472 -1.5472 -0.5565 -0.5565 3.1192 3.1192 3.2545 3.2545 3.5725 3.5725 6.1465 6.1465 6.2763 6.2763 6.3746 6.3746 7.1620 7.1620 8.0697 8.0697 8.1519 8.1519 8.5036 8.5036 8.7143 8.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7459 0.7459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3445-0.4550 ( 2090 PWs) bands (ev): -11.5003 -11.5003 -10.8491 -10.8491 -10.3995 -10.3995 -3.3727 -3.3727 -3.0838 -3.0838 -2.9746 -2.9746 -2.1543 -2.1543 -1.7858 -1.7858 -1.1980 -1.1980 -0.1126 -0.1126 3.1737 3.1737 3.6954 3.6954 3.8770 3.8770 5.7364 5.7364 5.8208 5.8208 6.3954 6.3954 6.8528 6.8528 7.1069 7.1069 7.7609 7.7609 8.1486 8.1486 8.5349 8.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3900 0.3900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3445-0.3063 ( 2080 PWs) bands (ev): -11.4109 -11.4109 -11.2471 -11.2471 -10.4236 -10.4236 -3.4280 -3.4280 -3.2149 -3.2149 -2.8151 -2.8151 -1.6960 -1.6960 -1.4663 -1.4663 -0.9906 -0.9906 1.0515 1.0515 3.0986 3.0986 3.9413 3.9413 4.5365 4.5365 5.0017 5.0017 5.4050 5.4050 5.4254 5.4254 6.4128 6.4128 6.7832 6.7832 7.0111 7.0111 8.1622 8.1622 8.3762 8.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1507 0.1507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5331 0.0000 ( 2078 PWs) bands (ev): -11.5112 -11.5112 -11.2327 -11.2327 -10.4745 -10.4745 -3.4354 -3.4354 -3.2399 -3.2399 -2.7300 -2.7300 -1.5806 -1.5806 -1.3161 -1.3161 -0.9711 -0.9711 2.5173 2.5173 3.1271 3.1271 3.3105 3.3105 3.9800 3.9800 4.7354 4.7354 5.2033 5.2033 5.4255 5.4255 6.2687 6.2687 6.7027 6.7027 7.0468 7.0468 8.1157 8.1157 8.1399 8.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5331 0.1486 ( 2080 PWs) bands (ev): -11.5488 -11.5488 -11.0695 -11.0695 -10.4604 -10.4604 -3.4040 -3.4040 -3.1759 -3.1759 -2.7810 -2.7810 -1.7276 -1.7276 -1.4984 -1.4984 -1.0475 -1.0475 1.0042 1.0042 3.2049 3.2049 3.7967 3.7967 4.3907 4.3907 4.9482 4.9482 5.2557 5.2557 5.7956 5.7956 6.3092 6.3092 6.8738 6.8738 7.3651 7.3651 8.1014 8.1014 8.2705 8.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5331 0.2972 ( 2090 PWs) bands (ev): -11.5789 -11.5789 -10.7319 -10.7319 -10.4264 -10.4264 -3.3903 -3.3903 -3.0122 -3.0122 -2.8924 -2.8924 -2.2034 -2.2034 -1.8310 -1.8310 -1.2716 -1.2716 -0.1274 -0.1274 3.1866 3.1866 3.5596 3.5596 3.7550 3.7550 5.7550 5.7550 5.9862 5.9862 6.2892 6.2892 6.9783 6.9783 7.1183 7.1183 8.0258 8.0258 8.1083 8.1083 8.5313 8.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286-0.5331 0.4459 ( 2075 PWs) bands (ev): -11.5867 -11.5867 -10.4671 -10.4671 -10.3730 -10.3730 -3.4413 -3.4413 -3.3096 -3.3096 -2.6307 -2.6307 -2.5645 -2.5645 -1.9943 -1.9943 -1.5471 -1.5471 -0.5565 -0.5565 3.1192 3.1192 3.2546 3.2546 3.5725 3.5725 6.1465 6.1465 6.2763 6.2763 6.3747 6.3747 7.1620 7.1620 8.0696 8.0696 8.1520 8.1520 8.5036 8.5036 8.7143 8.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7451 0.7451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5331-0.4459 ( 2075 PWs) bands (ev): -11.5867 -11.5867 -10.4671 -10.4671 -10.3730 -10.3730 -3.4413 -3.4413 -3.3096 -3.3096 -2.6307 -2.6307 -2.5645 -2.5645 -1.9943 -1.9943 -1.5471 -1.5471 -0.5565 -0.5565 3.1192 3.1192 3.2545 3.2545 3.5725 3.5725 6.1465 6.1465 6.2763 6.2763 6.3747 6.3747 7.1620 7.1620 8.0696 8.0696 8.1520 8.1520 8.5036 8.5036 8.7143 8.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7452 0.7452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5331-0.2972 ( 2090 PWs) bands (ev): -11.5789 -11.5789 -10.7319 -10.7319 -10.4264 -10.4264 -3.3903 -3.3903 -3.0122 -3.0122 -2.8924 -2.8924 -2.2034 -2.2034 -1.8310 -1.8310 -1.2716 -1.2716 -0.1274 -0.1274 3.1866 3.1866 3.5596 3.5596 3.7550 3.7550 5.7550 5.7550 5.9862 5.9862 6.2892 6.2892 6.9783 6.9783 7.1183 7.1183 8.0258 8.0258 8.1083 8.1083 8.5313 8.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286-0.5331-0.1486 ( 2080 PWs) bands (ev): -11.5488 -11.5488 -11.0695 -11.0695 -10.4604 -10.4604 -3.4040 -3.4040 -3.1759 -3.1759 -2.7810 -2.7810 -1.7276 -1.7276 -1.4984 -1.4984 -1.0475 -1.0475 1.0042 1.0042 3.2049 3.2049 3.7967 3.7967 4.3907 4.3907 4.9482 4.9482 5.2557 5.2557 5.7956 5.7956 6.3092 6.3092 6.8738 6.8738 7.3651 7.3651 8.1014 8.1014 8.2705 8.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3868-0.0263 ( 2078 PWs) bands (ev): -11.6758 -11.6758 -11.1577 -11.1577 -10.6629 -10.6629 -3.2285 -3.2285 -3.0917 -3.0917 -2.1547 -2.1547 -1.5752 -1.5752 -1.2060 -1.2060 -1.0197 -1.0197 2.4413 2.4413 3.1278 3.1278 3.7573 3.7573 3.9794 3.9794 4.7618 4.7618 4.9239 4.9239 5.3230 5.3230 5.9985 5.9985 6.6899 6.6899 7.2943 7.2943 7.3776 7.3776 7.8109 7.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3868 0.1223 ( 2087 PWs) bands (ev): -11.5105 -11.5105 -11.2476 -11.2476 -10.6131 -10.6131 -3.2548 -3.2548 -3.1103 -3.1103 -2.2208 -2.2208 -1.6831 -1.6831 -1.3706 -1.3706 -1.0255 -1.0255 1.1930 1.1930 3.7623 3.7623 4.0425 4.0425 4.2483 4.2483 4.7324 4.7324 5.1454 5.1454 5.4479 5.4479 6.0688 6.0688 6.8166 6.8166 7.3050 7.3050 7.4095 7.4095 7.8351 7.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3868 0.2709 ( 2088 PWs) bands (ev): -11.4412 -11.4412 -11.0946 -11.0946 -10.5127 -10.5127 -3.2546 -3.2546 -3.0933 -3.0933 -2.5829 -2.5829 -2.0087 -2.0087 -1.6539 -1.6539 -1.0814 -1.0814 0.2442 0.2442 3.4348 3.4348 3.8445 3.8445 4.2362 4.2362 5.1558 5.1558 5.7422 5.7422 6.1412 6.1412 6.5114 6.5114 6.9643 6.9643 7.3506 7.3506 7.6397 7.6397 8.2947 8.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3868 0.4196 ( 2090 PWs) bands (ev): -11.5003 -11.5003 -10.8492 -10.8492 -10.3994 -10.3994 -3.3727 -3.3727 -3.0838 -3.0838 -2.9746 -2.9746 -2.1543 -2.1543 -1.7858 -1.7858 -1.1980 -1.1980 -0.1126 -0.1126 3.1736 3.1736 3.6954 3.6954 3.8770 3.8770 5.7364 5.7364 5.8207 5.8207 6.3954 6.3954 6.8528 6.8528 7.1068 7.1068 7.7609 7.7609 8.1486 8.1486 8.5349 8.5349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3889 0.3889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3868-0.4721 ( 2090 PWs) bands (ev): -11.5789 -11.5789 -10.7320 -10.7320 -10.4263 -10.4263 -3.3903 -3.3903 -3.0122 -3.0122 -2.8924 -2.8924 -2.2035 -2.2035 -1.8310 -1.8310 -1.2716 -1.2716 -0.1274 -0.1274 3.1866 3.1866 3.5595 3.5595 3.7550 3.7550 5.7549 5.7549 5.9862 5.9862 6.2892 6.2892 6.9783 6.9783 7.1183 7.1183 8.0258 8.0258 8.1083 8.1083 8.5312 8.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286-0.3868-0.3235 ( 2087 PWs) bands (ev): -11.6617 -11.6617 -10.7521 -10.7521 -10.6108 -10.6108 -3.2349 -3.2349 -2.9163 -2.9163 -2.4765 -2.4765 -2.0597 -2.0597 -1.8244 -1.8244 -1.2107 -1.2107 0.1763 0.1763 3.3908 3.3908 3.5448 3.5448 3.9171 3.9171 5.6228 5.6228 5.8397 5.8397 5.8496 5.8496 6.8608 6.8608 7.0627 7.0627 7.4243 7.4243 7.7087 7.7087 8.5324 8.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3868-0.1749 ( 2081 PWs) bands (ev): -11.7159 -11.7159 -10.9718 -10.9718 -10.6662 -10.6662 -3.1964 -3.1964 -3.0141 -3.0141 -2.2125 -2.2125 -1.7205 -1.7205 -1.4297 -1.4297 -1.0991 -1.0991 1.0595 1.0595 3.5312 3.5312 3.7345 3.7345 4.3684 4.3684 4.7205 4.7205 5.1970 5.1970 5.7769 5.7769 6.2281 6.2281 6.7208 6.7208 7.2899 7.2899 7.3664 7.3664 8.2763 8.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406-0.0526 ( 2083 PWs) bands (ev): -11.8995 -11.8995 -11.0599 -11.0599 -10.8351 -10.8351 -3.1091 -3.1091 -2.9021 -2.9021 -1.6349 -1.6349 -1.5744 -1.5744 -1.1460 -1.1460 -0.3549 -0.3549 2.2086 2.2086 2.9072 2.9072 4.0732 4.0732 4.1101 4.1101 4.6104 4.6104 5.0143 5.0143 5.3424 5.3424 5.6551 5.6551 6.3574 6.3574 6.5548 6.5548 6.8963 6.8963 8.1615 8.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9125 0.9125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406 0.0960 ( 2086 PWs) bands (ev): -11.7707 -11.7707 -11.1764 -11.1764 -10.7225 -10.7225 -3.1785 -3.1785 -2.9907 -2.9907 -1.6904 -1.6904 -1.5270 -1.5270 -1.1585 -1.1585 -0.8224 -0.8224 1.7110 1.7110 3.3863 3.3863 4.0532 4.0532 4.4106 4.4106 4.7469 4.7469 4.7809 4.7809 5.2133 5.2133 5.7821 5.7821 6.6411 6.6411 6.7143 6.7143 7.2951 7.2951 7.8211 7.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406 0.2447 ( 2086 PWs) bands (ev): -11.5206 -11.5206 -11.2808 -11.2808 -10.5592 -10.5592 -3.3080 -3.3080 -3.0653 -3.0653 -2.2803 -2.2803 -1.6395 -1.6395 -1.3614 -1.3614 -0.9967 -0.9967 1.2332 1.2332 3.3423 3.3423 4.1794 4.1794 4.3925 4.3925 4.7149 4.7149 5.2299 5.2299 5.4147 5.4147 6.1184 6.1184 6.8189 6.8189 6.9289 6.9289 7.4997 7.4997 8.1693 8.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406 0.3933 ( 2080 PWs) bands (ev): -11.4109 -11.4109 -11.2471 -11.2471 -10.4235 -10.4235 -3.4280 -3.4280 -3.2149 -3.2149 -2.8151 -2.8151 -1.6960 -1.6960 -1.4663 -1.4663 -0.9906 -0.9906 1.0515 1.0515 3.0985 3.0985 3.9412 3.9412 4.5366 4.5366 5.0016 5.0016 5.4051 5.4051 5.4254 5.4254 6.4129 6.4129 6.7832 6.7832 7.0111 7.0111 8.1622 8.1622 8.3762 8.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1501 0.1501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406-0.4984 ( 2080 PWs) bands (ev): -11.5489 -11.5489 -11.0695 -11.0695 -10.4603 -10.4603 -3.4039 -3.4039 -3.1759 -3.1759 -2.7810 -2.7810 -1.7276 -1.7276 -1.4984 -1.4984 -1.0475 -1.0475 1.0042 1.0042 3.2049 3.2049 3.7967 3.7967 4.3907 4.3907 4.9482 4.9482 5.2557 5.2557 5.7956 5.7956 6.3092 6.3092 6.8738 6.8738 7.3651 7.3651 8.1015 8.1015 8.2705 8.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406-0.3498 ( 2081 PWs) bands (ev): -11.7159 -11.7159 -10.9718 -10.9718 -10.6662 -10.6662 -3.1964 -3.1964 -3.0141 -3.0141 -2.2124 -2.2124 -1.7205 -1.7205 -1.4297 -1.4297 -1.0991 -1.0991 1.0595 1.0595 3.5312 3.5312 3.7345 3.7345 4.3684 4.3684 4.7205 4.7205 5.1970 5.1970 5.7769 5.7769 6.2282 6.2282 6.7208 6.7208 7.2899 7.2899 7.3664 7.3664 8.2763 8.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2406-0.2012 ( 2085 PWs) bands (ev): -11.8629 -11.8629 -10.9385 -10.9385 -10.8625 -10.8625 -3.1116 -3.1116 -2.8886 -2.8886 -1.7394 -1.7394 -1.6726 -1.6726 -1.1839 -1.1839 -0.7069 -0.7069 1.3349 1.3349 3.7584 3.7584 3.7794 3.7794 4.1398 4.1398 4.7265 4.7265 5.0769 5.0769 5.4425 5.4425 6.2568 6.2568 6.4232 6.4232 6.5235 6.5235 6.8136 6.8136 8.3913 8.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0762 0.0762 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3893 ev ! total energy = -208.84304452 Ry Harris-Foulkes estimate = -208.84304452 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.43611797 Ry hartree contribution = 57.25088503 Ry xc contribution = -48.99108347 Ry ewald contribution = -151.66641328 Ry smearing contrib. (-TS) = -0.00031482 Ry convergence has been achieved in 16 iterations Writing output data file CdCO3.save init_run : 2.81s CPU 3.10s WALL ( 1 calls) electrons : 119.48s CPU 130.26s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 2.52s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 99.73s CPU 109.77s WALL ( 16 calls) sum_band : 18.62s CPU 18.97s WALL ( 16 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.08s WALL ( 17 calls) newd : 0.99s CPU 1.02s WALL ( 17 calls) mix_rho : 0.06s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.39s WALL ( 5676 calls) cegterg : 96.18s CPU 98.86s WALL ( 2752 calls) Called by sum_band: sum_band:bec : 3.47s CPU 3.60s WALL ( 2752 calls) addusdens : 0.95s CPU 0.96s WALL ( 16 calls) Called by *egterg: h_psi : 56.89s CPU 58.76s WALL ( 8821 calls) s_psi : 2.44s CPU 2.60s WALL ( 8821 calls) g_psi : 0.11s CPU 0.12s WALL ( 5897 calls) cdiaghg : 30.64s CPU 31.22s WALL ( 8649 calls) cegterg:over : 2.48s CPU 2.64s WALL ( 5897 calls) cegterg:upda : 1.99s CPU 1.80s WALL ( 5897 calls) cegterg:last : 0.99s CPU 1.01s WALL ( 2752 calls) cdiaghg:chol : 1.62s CPU 1.71s WALL ( 8649 calls) cdiaghg:inve : 0.71s CPU 0.68s WALL ( 8649 calls) cdiaghg:para : 1.93s CPU 1.92s WALL ( 17298 calls) Called by h_psi: h_psi:vloc : 49.98s CPU 51.57s WALL ( 8821 calls) h_psi:vnl : 6.84s CPU 7.10s WALL ( 8821 calls) add_vuspsi : 3.35s CPU 3.32s WALL ( 8821 calls) General routines calbec : 4.79s CPU 5.13s WALL ( 11573 calls) fft : 0.19s CPU 0.17s WALL ( 511 calls) ffts : 0.02s CPU 0.01s WALL ( 132 calls) fftw : 54.45s CPU 56.05s WALL ( 1348704 calls) interpolate : 0.06s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 27.57s CPU 28.12s WALL ( 1349347 calls) PWSCF : 2m 8.40s CPU 2m32.10s WALL This run was terminated on: 16:53:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=