Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 24 9 763 325 73 Max 43 25 10 764 342 75 Sum 1521 867 325 27475 12095 2649 bravais-lattice index = 14 lattice parameter (alat) = 7.7977 a.u. unit-cell volume = 278.5252 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.797696 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.629923 celldm(5)= -0.629923 celldm(6)= 0.259847 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.259847 0.965650 0.000000 ) a(3) = ( -0.629923 -0.482825 0.608339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.269090 0.821910 ) b(2) = ( 0.000000 1.035572 0.821910 ) b(3) = ( 0.000000 0.000000 1.643819 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1643819), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3287639), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4931458), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6575278), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.8219097), wk = 0.0015625 k( 7) = ( 0.0000000 0.1294465 0.1027387), wk = 0.0031250 k( 8) = ( 0.0000000 0.1294465 0.2671207), wk = 0.0031250 k( 9) = ( 0.0000000 0.1294465 0.4315026), wk = 0.0031250 k( 10) = ( 0.0000000 0.1294465 0.5958846), wk = 0.0031250 k( 11) = ( 0.0000000 0.1294465 0.7602665), wk = 0.0031250 k( 12) = ( 0.0000000 0.1294465 -0.7191710), wk = 0.0031250 k( 13) = ( 0.0000000 0.1294465 -0.5547891), wk = 0.0031250 k( 14) = ( 0.0000000 0.1294465 -0.3904071), wk = 0.0031250 k( 15) = ( 0.0000000 0.1294465 -0.2260252), wk = 0.0031250 k( 16) = ( 0.0000000 0.1294465 -0.0616432), wk = 0.0031250 k( 17) = ( 0.0000000 0.2588930 0.2054774), wk = 0.0031250 k( 18) = ( 0.0000000 0.2588930 0.3698594), wk = 0.0031250 k( 19) = ( 0.0000000 0.2588930 0.5342413), wk = 0.0031250 k( 20) = ( 0.0000000 0.2588930 0.6986233), wk = 0.0031250 k( 21) = ( 0.0000000 0.2588930 0.8630052), wk = 0.0031250 k( 22) = ( 0.0000000 0.2588930 -0.6164323), wk = 0.0031250 k( 23) = ( 0.0000000 0.2588930 -0.4520504), wk = 0.0031250 k( 24) = ( 0.0000000 0.2588930 -0.2876684), wk = 0.0031250 k( 25) = ( 0.0000000 0.2588930 -0.1232865), wk = 0.0031250 k( 26) = ( 0.0000000 0.2588930 0.0410955), wk = 0.0031250 k( 27) = ( 0.0000000 0.3883395 0.3082161), wk = 0.0031250 k( 28) = ( 0.0000000 0.3883395 0.4725981), wk = 0.0031250 k( 29) = ( 0.0000000 0.3883395 0.6369800), wk = 0.0031250 k( 30) = ( 0.0000000 0.3883395 0.8013620), wk = 0.0031250 k( 31) = ( 0.0000000 0.3883395 0.9657439), wk = 0.0031250 k( 32) = ( 0.0000000 0.3883395 -0.5136936), wk = 0.0031250 k( 33) = ( 0.0000000 0.3883395 -0.3493116), wk = 0.0031250 k( 34) = ( 0.0000000 0.3883395 -0.1849297), wk = 0.0031250 k( 35) = ( 0.0000000 0.3883395 -0.0205477), wk = 0.0031250 k( 36) = ( 0.0000000 0.3883395 0.1438342), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5177860 -0.4109549), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5177860 -0.2465729), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5177860 -0.0821910), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0336362 0.1027387), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0336362 0.2671207), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0336362 0.4315026), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0336362 0.5958846), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0336362 0.7602665), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0336362 -0.7191710), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0336362 -0.5547891), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0336362 -0.3904071), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0336362 -0.2260252), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0336362 -0.0616432), wk = 0.0031250 k( 50) = ( 0.1250000 0.0958103 0.2054774), wk = 0.0031250 k( 51) = ( 0.1250000 0.0958103 0.3698594), wk = 0.0031250 k( 52) = ( 0.1250000 0.0958103 0.5342413), wk = 0.0031250 k( 53) = ( 0.1250000 0.0958103 0.6986233), wk = 0.0031250 k( 54) = ( 0.1250000 0.0958103 0.8630052), wk = 0.0031250 k( 55) = ( 0.1250000 0.0958103 -0.6164323), wk = 0.0031250 k( 56) = ( 0.1250000 0.0958103 -0.4520504), wk = 0.0031250 k( 57) = ( 0.1250000 0.0958103 -0.2876684), wk = 0.0031250 k( 58) = ( 0.1250000 0.0958103 -0.1232865), wk = 0.0031250 k( 59) = ( 0.1250000 0.0958103 0.0410955), wk = 0.0031250 k( 60) = ( 0.1250000 0.2252568 0.3082161), wk = 0.0031250 k( 61) = ( 0.1250000 0.2252568 0.4725981), wk = 0.0031250 k( 62) = ( 0.1250000 0.2252568 0.6369800), wk = 0.0031250 k( 63) = ( 0.1250000 0.2252568 0.8013620), wk = 0.0031250 k( 64) = ( 0.1250000 0.2252568 0.9657439), wk = 0.0031250 k( 65) = ( 0.1250000 0.2252568 -0.5136936), wk = 0.0031250 k( 66) = ( 0.1250000 0.2252568 -0.3493116), wk = 0.0031250 k( 67) = ( 0.1250000 0.2252568 -0.1849297), wk = 0.0031250 k( 68) = ( 0.1250000 0.2252568 -0.0205477), wk = 0.0031250 k( 69) = ( 0.1250000 0.2252568 0.1438342), wk = 0.0031250 k( 70) = ( 0.1250000 0.3547033 0.4109549), wk = 0.0062500 k( 71) = ( 0.1250000 0.3547033 0.5753368), wk = 0.0062500 k( 72) = ( 0.1250000 0.3547033 0.7397188), wk = 0.0062500 k( 73) = ( 0.1250000 0.3547033 -0.2465729), wk = 0.0062500 k( 74) = ( 0.1250000 0.3547033 -0.0821910), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5514222 -0.3082161), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5514222 -0.1438342), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5514222 0.0205477), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5514222 0.1849297), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5514222 0.3493116), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5514222 -1.1301259), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5514222 -0.9657439), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5514222 -0.8013620), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5514222 -0.6369800), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5514222 -0.4725981), wk = 0.0031250 k( 85) = ( 0.1250000 -0.4219757 -0.2054774), wk = 0.0031250 k( 86) = ( 0.1250000 -0.4219757 -0.0410955), wk = 0.0031250 k( 87) = ( 0.1250000 -0.4219757 0.1232865), wk = 0.0031250 k( 88) = ( 0.1250000 -0.4219757 0.2876684), wk = 0.0031250 k( 89) = ( 0.1250000 -0.4219757 0.4520504), wk = 0.0031250 k( 90) = ( 0.1250000 -0.4219757 -1.0273872), wk = 0.0031250 k( 91) = ( 0.1250000 -0.4219757 -0.8630052), wk = 0.0031250 k( 92) = ( 0.1250000 -0.4219757 -0.6986233), wk = 0.0031250 k( 93) = ( 0.1250000 -0.4219757 -0.5342413), wk = 0.0031250 k( 94) = ( 0.1250000 -0.4219757 -0.3698594), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2925292 -0.1027387), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2925292 0.0616432), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2925292 0.2260252), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2925292 0.3904071), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2925292 0.5547891), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2925292 -0.9246484), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2925292 -0.7602665), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2925292 -0.5958846), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2925292 -0.4315026), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2925292 -0.2671207), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1630827 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1630827 0.1643819), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1630827 0.3287639), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1630827 0.4931458), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1630827 0.6575278), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1630827 -0.8219097), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0672725 0.2054774), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0672725 0.3698594), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0672725 0.5342413), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0672725 0.6986233), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0672725 0.8630052), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0672725 -0.6164323), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0672725 -0.4520504), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0672725 -0.2876684), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0672725 -0.1232865), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0672725 0.0410955), wk = 0.0031250 k( 121) = ( 0.2500000 0.0621740 0.3082161), wk = 0.0031250 k( 122) = ( 0.2500000 0.0621740 0.4725981), wk = 0.0031250 k( 123) = ( 0.2500000 0.0621740 0.6369800), wk = 0.0031250 k( 124) = ( 0.2500000 0.0621740 0.8013620), wk = 0.0031250 k( 125) = ( 0.2500000 0.0621740 0.9657439), wk = 0.0031250 k( 126) = ( 0.2500000 0.0621740 -0.5136936), wk = 0.0031250 k( 127) = ( 0.2500000 0.0621740 -0.3493116), wk = 0.0031250 k( 128) = ( 0.2500000 0.0621740 -0.1849297), wk = 0.0031250 k( 129) = ( 0.2500000 0.0621740 -0.0205477), wk = 0.0031250 k( 130) = ( 0.2500000 0.0621740 0.1438342), wk = 0.0031250 k( 131) = ( 0.2500000 0.1916205 0.4109549), wk = 0.0062500 k( 132) = ( 0.2500000 0.1916205 0.5753368), wk = 0.0062500 k( 133) = ( 0.2500000 0.1916205 0.7397188), wk = 0.0062500 k( 134) = ( 0.2500000 0.1916205 -0.2465729), wk = 0.0062500 k( 135) = ( 0.2500000 0.1916205 -0.0821910), wk = 0.0062500 k( 136) = ( 0.2500000 0.3210670 0.5136936), wk = 0.0031250 k( 137) = ( 0.2500000 0.3210670 0.6780755), wk = 0.0031250 k( 138) = ( 0.2500000 0.3210670 0.8424575), wk = 0.0031250 k( 139) = ( 0.2500000 0.3210670 1.0068394), wk = 0.0031250 k( 140) = ( 0.2500000 0.3210670 1.1712214), wk = 0.0031250 k( 141) = ( 0.2500000 0.3210670 -0.3082161), wk = 0.0031250 k( 142) = ( 0.2500000 0.3210670 -0.1438342), wk = 0.0031250 k( 143) = ( 0.2500000 0.3210670 0.0205477), wk = 0.0031250 k( 144) = ( 0.2500000 0.3210670 0.1849297), wk = 0.0031250 k( 145) = ( 0.2500000 0.3210670 0.3493116), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5850584 -0.2054774), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5850584 -0.0410955), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5850584 0.1232865), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5850584 0.2876684), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5850584 0.4520504), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5850584 -1.0273872), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5850584 -0.8630052), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5850584 -0.6986233), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5850584 -0.5342413), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5850584 -0.3698594), wk = 0.0031250 k( 156) = ( 0.2500000 -0.4556119 -0.1027387), wk = 0.0031250 k( 157) = ( 0.2500000 -0.4556119 0.0616432), wk = 0.0031250 k( 158) = ( 0.2500000 -0.4556119 0.2260252), wk = 0.0031250 k( 159) = ( 0.2500000 -0.4556119 0.3904071), wk = 0.0031250 k( 160) = ( 0.2500000 -0.4556119 0.5547891), wk = 0.0031250 k( 161) = ( 0.2500000 -0.4556119 -0.9246484), wk = 0.0031250 k( 162) = ( 0.2500000 -0.4556119 -0.7602665), wk = 0.0031250 k( 163) = ( 0.2500000 -0.4556119 -0.5958846), wk = 0.0031250 k( 164) = ( 0.2500000 -0.4556119 -0.4315026), wk = 0.0031250 k( 165) = ( 0.2500000 -0.4556119 -0.2671207), wk = 0.0031250 k( 166) = ( 0.2500000 -0.3261655 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.3261655 0.1643819), wk = 0.0062500 k( 168) = ( 0.2500000 -0.3261655 0.3287639), wk = 0.0062500 k( 169) = ( 0.2500000 -0.3261655 0.4931458), wk = 0.0062500 k( 170) = ( 0.2500000 -0.3261655 0.6575278), wk = 0.0062500 k( 171) = ( 0.2500000 -0.3261655 -0.8219097), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1967190 0.1027387), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1967190 0.2671207), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1967190 0.4315026), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1967190 0.5958846), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1967190 0.7602665), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1967190 -0.7191710), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1967190 -0.5547891), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1967190 -0.3904071), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1967190 -0.2260252), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1967190 -0.0616432), wk = 0.0031250 k( 182) = ( 0.3750000 -0.1009087 0.3082161), wk = 0.0031250 k( 183) = ( 0.3750000 -0.1009087 0.4725981), wk = 0.0031250 k( 184) = ( 0.3750000 -0.1009087 0.6369800), wk = 0.0031250 k( 185) = ( 0.3750000 -0.1009087 0.8013620), wk = 0.0031250 k( 186) = ( 0.3750000 -0.1009087 0.9657439), wk = 0.0031250 k( 187) = ( 0.3750000 -0.1009087 -0.5136936), wk = 0.0031250 k( 188) = ( 0.3750000 -0.1009087 -0.3493116), wk = 0.0031250 k( 189) = ( 0.3750000 -0.1009087 -0.1849297), wk = 0.0031250 k( 190) = ( 0.3750000 -0.1009087 -0.0205477), wk = 0.0031250 k( 191) = ( 0.3750000 -0.1009087 0.1438342), wk = 0.0031250 k( 192) = ( 0.3750000 0.0285378 0.4109549), wk = 0.0062500 k( 193) = ( 0.3750000 0.0285378 0.5753368), wk = 0.0062500 k( 194) = ( 0.3750000 0.0285378 0.7397188), wk = 0.0062500 k( 195) = ( 0.3750000 0.0285378 -0.2465729), wk = 0.0062500 k( 196) = ( 0.3750000 0.0285378 -0.0821910), wk = 0.0062500 k( 197) = ( 0.3750000 0.1579843 0.5136936), wk = 0.0031250 k( 198) = ( 0.3750000 0.1579843 0.6780755), wk = 0.0031250 k( 199) = ( 0.3750000 0.1579843 0.8424575), wk = 0.0031250 k( 200) = ( 0.3750000 0.1579843 1.0068394), wk = 0.0031250 k( 201) = ( 0.3750000 0.1579843 1.1712214), wk = 0.0031250 k( 202) = ( 0.3750000 0.1579843 -0.3082161), wk = 0.0031250 k( 203) = ( 0.3750000 0.1579843 -0.1438342), wk = 0.0031250 k( 204) = ( 0.3750000 0.1579843 0.0205477), wk = 0.0031250 k( 205) = ( 0.3750000 0.1579843 0.1849297), wk = 0.0031250 k( 206) = ( 0.3750000 0.1579843 0.3493116), wk = 0.0031250 k( 207) = ( 0.3750000 0.2874308 0.6164323), wk = 0.0031250 k( 208) = ( 0.3750000 0.2874308 0.7808142), wk = 0.0031250 k( 209) = ( 0.3750000 0.2874308 0.9451962), wk = 0.0031250 k( 210) = ( 0.3750000 0.2874308 1.1095781), wk = 0.0031250 k( 211) = ( 0.3750000 0.2874308 1.2739601), wk = 0.0031250 k( 212) = ( 0.3750000 0.2874308 -0.2054774), wk = 0.0031250 k( 213) = ( 0.3750000 0.2874308 -0.0410955), wk = 0.0031250 k( 214) = ( 0.3750000 0.2874308 0.1232865), wk = 0.0031250 k( 215) = ( 0.3750000 0.2874308 0.2876684), wk = 0.0031250 k( 216) = ( 0.3750000 0.2874308 0.4520504), wk = 0.0031250 k( 217) = ( 0.3750000 -0.6186947 -0.1027387), wk = 0.0031250 k( 218) = ( 0.3750000 -0.6186947 0.0616432), wk = 0.0031250 k( 219) = ( 0.3750000 -0.6186947 0.2260252), wk = 0.0031250 k( 220) = ( 0.3750000 -0.6186947 0.3904071), wk = 0.0031250 k( 221) = ( 0.3750000 -0.6186947 0.5547891), wk = 0.0031250 k( 222) = ( 0.3750000 -0.6186947 -0.9246484), wk = 0.0031250 k( 223) = ( 0.3750000 -0.6186947 -0.7602665), wk = 0.0031250 k( 224) = ( 0.3750000 -0.6186947 -0.5958846), wk = 0.0031250 k( 225) = ( 0.3750000 -0.6186947 -0.4315026), wk = 0.0031250 k( 226) = ( 0.3750000 -0.6186947 -0.2671207), wk = 0.0031250 k( 227) = ( 0.3750000 -0.4892482 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.4892482 0.1643819), wk = 0.0062500 k( 229) = ( 0.3750000 -0.4892482 0.3287639), wk = 0.0062500 k( 230) = ( 0.3750000 -0.4892482 0.4931458), wk = 0.0062500 k( 231) = ( 0.3750000 -0.4892482 0.6575278), wk = 0.0062500 k( 232) = ( 0.3750000 -0.4892482 -0.8219097), wk = 0.0031250 k( 233) = ( 0.3750000 -0.3598017 0.1027387), wk = 0.0031250 k( 234) = ( 0.3750000 -0.3598017 0.2671207), wk = 0.0031250 k( 235) = ( 0.3750000 -0.3598017 0.4315026), wk = 0.0031250 k( 236) = ( 0.3750000 -0.3598017 0.5958846), wk = 0.0031250 k( 237) = ( 0.3750000 -0.3598017 0.7602665), wk = 0.0031250 k( 238) = ( 0.3750000 -0.3598017 -0.7191710), wk = 0.0031250 k( 239) = ( 0.3750000 -0.3598017 -0.5547891), wk = 0.0031250 k( 240) = ( 0.3750000 -0.3598017 -0.3904071), wk = 0.0031250 k( 241) = ( 0.3750000 -0.3598017 -0.2260252), wk = 0.0031250 k( 242) = ( 0.3750000 -0.3598017 -0.0616432), wk = 0.0031250 k( 243) = ( 0.3750000 -0.2303552 0.2054774), wk = 0.0031250 k( 244) = ( 0.3750000 -0.2303552 0.3698594), wk = 0.0031250 k( 245) = ( 0.3750000 -0.2303552 0.5342413), wk = 0.0031250 k( 246) = ( 0.3750000 -0.2303552 0.6986233), wk = 0.0031250 k( 247) = ( 0.3750000 -0.2303552 0.8630052), wk = 0.0031250 k( 248) = ( 0.3750000 -0.2303552 -0.6164323), wk = 0.0031250 k( 249) = ( 0.3750000 -0.2303552 -0.4520504), wk = 0.0031250 k( 250) = ( 0.3750000 -0.2303552 -0.2876684), wk = 0.0031250 k( 251) = ( 0.3750000 -0.2303552 -0.1232865), wk = 0.0031250 k( 252) = ( 0.3750000 -0.2303552 0.0410955), wk = 0.0031250 k( 253) = ( -0.5000000 0.1345449 -0.4109549), wk = 0.0031250 k( 254) = ( -0.5000000 0.1345449 -0.2465729), wk = 0.0062500 k( 255) = ( -0.5000000 0.1345449 -0.0821910), wk = 0.0062500 k( 256) = ( -0.5000000 0.2639914 -0.3082161), wk = 0.0031250 k( 257) = ( -0.5000000 0.2639914 -0.1438342), wk = 0.0031250 k( 258) = ( -0.5000000 0.2639914 0.0205477), wk = 0.0031250 k( 259) = ( -0.5000000 0.2639914 0.1849297), wk = 0.0031250 k( 260) = ( -0.5000000 0.2639914 0.3493116), wk = 0.0031250 k( 261) = ( -0.5000000 0.2639914 -1.1301259), wk = 0.0031250 k( 262) = ( -0.5000000 0.2639914 -0.9657439), wk = 0.0031250 k( 263) = ( -0.5000000 0.2639914 -0.8013620), wk = 0.0031250 k( 264) = ( -0.5000000 0.2639914 -0.6369800), wk = 0.0031250 k( 265) = ( -0.5000000 0.2639914 -0.4725981), wk = 0.0031250 k( 266) = ( -0.5000000 0.3934379 -0.2054774), wk = 0.0031250 k( 267) = ( -0.5000000 0.3934379 -0.0410955), wk = 0.0031250 k( 268) = ( -0.5000000 0.3934379 0.1232865), wk = 0.0031250 k( 269) = ( -0.5000000 0.3934379 0.2876684), wk = 0.0031250 k( 270) = ( -0.5000000 0.3934379 0.4520504), wk = 0.0031250 k( 271) = ( -0.5000000 0.3934379 -1.0273872), wk = 0.0031250 k( 272) = ( -0.5000000 0.3934379 -0.8630052), wk = 0.0031250 k( 273) = ( -0.5000000 0.3934379 -0.6986233), wk = 0.0031250 k( 274) = ( -0.5000000 0.3934379 -0.5342413), wk = 0.0031250 k( 275) = ( -0.5000000 0.3934379 -0.3698594), wk = 0.0031250 k( 276) = ( -0.5000000 0.5228844 -0.1027387), wk = 0.0031250 k( 277) = ( -0.5000000 0.5228844 0.0616432), wk = 0.0031250 k( 278) = ( -0.5000000 0.5228844 0.2260252), wk = 0.0031250 k( 279) = ( -0.5000000 0.5228844 0.3904071), wk = 0.0031250 k( 280) = ( -0.5000000 0.5228844 0.5547891), wk = 0.0031250 k( 281) = ( -0.5000000 0.5228844 -0.9246484), wk = 0.0031250 k( 282) = ( -0.5000000 0.5228844 -0.7602665), wk = 0.0031250 k( 283) = ( -0.5000000 0.5228844 -0.5958846), wk = 0.0031250 k( 284) = ( -0.5000000 0.5228844 -0.4315026), wk = 0.0031250 k( 285) = ( -0.5000000 0.5228844 -0.2671207), wk = 0.0031250 k( 286) = ( -0.5000000 -0.3832411 -0.8219097), wk = 0.0015625 k( 287) = ( -0.5000000 -0.3832411 -0.6575278), wk = 0.0031250 k( 288) = ( -0.5000000 -0.3832411 -0.4931458), wk = 0.0031250 k( 289) = ( -0.5000000 -0.3832411 -0.3287639), wk = 0.0031250 k( 290) = ( -0.5000000 -0.3832411 -0.1643819), wk = 0.0031250 k( 291) = ( -0.5000000 -0.3832411 -1.6438195), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 27475 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12095 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 88, 30) NL pseudopotentials 0.04 Mb ( 44, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 764) G-vector shells 0.00 Mb ( 360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 88, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 21.99240, renormalised to 22.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 19.1 secs total energy = -134.91450507 Ry Harris-Foulkes estimate = -135.21344310 Ry estimated scf accuracy < 0.44593135 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 4.7 total cpu time spent up to now is 32.9 secs total energy = -135.00774438 Ry Harris-Foulkes estimate = -135.24448068 Ry estimated scf accuracy < 0.48543974 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 3.1 total cpu time spent up to now is 42.2 secs total energy = -135.09530775 Ry Harris-Foulkes estimate = -135.09650282 Ry estimated scf accuracy < 0.00569260 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.59E-05, avg # of iterations = 5.8 total cpu time spent up to now is 59.3 secs total energy = -135.11917908 Ry Harris-Foulkes estimate = -135.12805601 Ry estimated scf accuracy < 0.02076158 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 4.1 total cpu time spent up to now is 72.2 secs total energy = -135.12220745 Ry Harris-Foulkes estimate = -135.12230670 Ry estimated scf accuracy < 0.00022682 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 4.4 total cpu time spent up to now is 84.4 secs total energy = -135.12226640 Ry Harris-Foulkes estimate = -135.12227016 Ry estimated scf accuracy < 0.00000689 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 3.5 total cpu time spent up to now is 95.8 secs total energy = -135.12227042 Ry Harris-Foulkes estimate = -135.12227121 Ry estimated scf accuracy < 0.00000152 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 105.4 secs total energy = -135.12227077 Ry Harris-Foulkes estimate = -135.12227077 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 4.1 total cpu time spent up to now is 118.7 secs total energy = -135.12227082 Ry Harris-Foulkes estimate = -135.12227083 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 1.1 total cpu time spent up to now is 125.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1557 PWs) bands (ev): -24.8461 -24.8461 -14.1390 -14.1390 -7.4516 -7.4516 -6.3127 -6.3127 -6.2912 -6.2912 -4.9008 -4.9008 1.7408 1.7408 4.2573 4.2573 4.3163 4.3163 8.0188 8.0188 8.0413 8.0413 12.6144 12.6144 13.5334 13.5334 16.1554 16.1554 16.3494 16.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1644 ( 1537 PWs) bands (ev): -24.8290 -24.8290 -14.1816 -14.1816 -7.4509 -7.4509 -6.3401 -6.3401 -6.2632 -6.2632 -4.9181 -4.9181 1.7963 1.7963 3.9073 3.9073 4.2681 4.2681 7.8808 7.8808 8.2449 8.2449 13.0764 13.0764 14.0413 14.0413 16.2193 16.2193 16.3052 16.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3288 ( 1512 PWs) bands (ev): -24.7860 -24.7860 -14.2536 -14.2536 -7.5054 -7.5054 -6.4558 -6.4558 -6.2670 -6.2670 -4.9106 -4.9106 1.9575 1.9575 3.3560 3.3560 4.2438 4.2438 7.5133 7.5133 8.7063 8.7063 14.3467 14.3467 14.9468 14.9468 16.2009 16.2009 16.3913 16.3913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4931 ( 1510 PWs) bands (ev): -24.7361 -24.7361 -14.2658 -14.2658 -7.6564 -7.6564 -6.6342 -6.6342 -6.4962 -6.4962 -4.8141 -4.8141 2.2311 2.2311 3.2963 3.2963 4.2645 4.2645 7.0970 7.0970 8.9939 8.9939 15.7131 15.7131 16.0446 16.0446 16.1430 16.1430 16.3117 16.3117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6575 ( 1508 PWs) bands (ev): -24.6986 -24.6986 -14.2095 -14.2095 -7.8562 -7.8562 -6.8795 -6.8795 -6.7414 -6.7414 -4.6836 -4.6836 2.4988 2.4988 3.6794 3.6794 4.3144 4.3144 6.7862 6.7862 8.9469 8.9469 15.9201 15.9201 16.1880 16.1880 16.2374 16.2374 16.9470 16.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8219 ( 1510 PWs) bands (ev): -24.6851 -24.6851 -14.1704 -14.1704 -7.9628 -7.9628 -7.0161 -7.0161 -6.8089 -6.8089 -4.6238 -4.6238 2.5971 2.5971 3.9376 3.9376 4.3421 4.3421 6.6729 6.6729 8.8664 8.8664 15.8768 15.8768 16.2025 16.2025 16.2295 16.2295 17.3978 17.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294 0.1027 ( 1537 PWs) bands (ev): -24.8309 -24.8309 -14.1755 -14.1755 -7.4523 -7.4523 -6.3130 -6.3130 -6.3001 -6.3001 -4.9517 -4.9517 1.8922 1.8922 4.0642 4.0642 4.1431 4.1431 8.0673 8.0673 8.1532 8.1532 12.9217 12.9217 13.9811 13.9811 15.3950 15.3950 16.8329 16.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294 0.2671 ( 1529 PWs) bands (ev): -24.7981 -24.7981 -14.2479 -14.2479 -7.4658 -7.4658 -6.3885 -6.3885 -6.2532 -6.2532 -4.9718 -4.9718 2.0031 2.0031 3.5080 3.5080 4.0812 4.0812 7.8169 7.8169 8.5282 8.5282 13.8734 13.8734 14.7743 14.7743 15.5137 15.5137 16.2141 16.2141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294 0.4315 ( 1517 PWs) bands (ev): -24.7519 -24.7519 -14.2889 -14.2889 -7.5697 -7.5697 -6.5365 -6.5365 -6.3770 -6.3770 -4.9134 -4.9134 2.2186 2.2186 3.2379 3.2379 4.0827 4.0827 7.4295 7.4295 8.9081 8.9081 15.1035 15.1035 15.3893 15.3893 15.9468 15.9468 16.0392 16.0392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294 0.5959 ( 1511 PWs) bands (ev): -24.7115 -24.7115 -14.2514 -14.2514 -7.7535 -7.7535 -6.7352 -6.7352 -6.6645 -6.6645 -4.7832 -4.7832 2.4991 2.4991 3.5051 3.5051 4.1276 4.1276 7.0891 7.0891 8.9396 8.9396 15.3028 15.3028 16.0524 16.0525 16.2910 16.2910 16.7255 16.7256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294 0.7603 ( 1512 PWs) bands (ev): -24.6902 -24.6902 -14.1934 -14.1934 -7.9137 -7.9137 -6.9512 -6.9512 -6.7791 -6.7791 -4.6849 -4.6849 2.6573 2.6573 3.8967 3.8967 4.1706 4.1706 6.9075 6.9075 8.8153 8.8153 15.4056 15.4056 16.1231 16.1232 16.3909 16.3909 17.0100 17.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294-0.7192 ( 1510 PWs) bands (ev): -24.6933 -24.6933 -14.2040 -14.2040 -7.8859 -7.8859 -6.9163 -6.9163 -6.7635 -6.7635 -4.7007 -4.7007 2.6344 2.6344 3.8260 3.8260 4.1631 4.1631 6.9343 6.9343 8.8397 8.8397 15.3924 15.3924 16.1190 16.1190 16.3958 16.3959 16.9584 16.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294-0.5548 ( 1512 PWs) bands (ev): -24.7201 -24.7201 -14.2665 -14.2665 -7.7038 -7.7038 -6.6754 -6.6754 -6.6018 -6.6018 -4.8173 -4.8173 2.4342 2.4342 3.4011 3.4011 4.1144 4.1144 7.1626 7.1626 8.9618 8.9618 15.2588 15.2588 15.9907 15.9908 16.2280 16.2280 16.5957 16.5957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294-0.3904 ( 1520 PWs) bands (ev): -24.7636 -24.7636 -14.2860 -14.2860 -7.5343 -7.5343 -6.4946 -6.4946 -6.3211 -6.3211 -4.9376 -4.9376 2.1533 2.1533 3.2510 3.2510 4.0774 4.0774 7.5276 7.5276 8.8404 8.8404 14.9228 14.9228 15.1415 15.1415 15.8436 15.8436 15.9848 15.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1294-0.2260 ( 1528 PWs) bands (ev): -24.8083 -24.8083 -14.2290 -14.2290 -7.4557 -7.4557 -6.3616 -6.3616 -6.2586 -6.2586 -4.9710 -4.9710 1.9666 1.9666 3.6509 3.6509 4.0885 4.0885 7.9024 7.9024 8.4117 8.4117 13.5694 13.5694 14.5825 14.5825 15.4616 15.4616 16.3551 16.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1294-0.0616 ( 1536 PWs) bands (ev): -24.8350 -24.8350 -14.1642 -14.1642 -7.4547 -7.4547 -6.3196 -6.3196 -6.2972 -6.2972 -4.9458 -4.9458 1.8794 1.8794 4.0989 4.0989 4.2148 4.2148 8.0474 8.0474 8.1533 8.1533 12.8085 12.8085 13.8447 13.8447 15.3872 15.3872 16.7519 16.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589 0.2055 ( 1522 PWs) bands (ev): -24.7940 -24.7940 -14.2638 -14.2638 -7.4549 -7.4549 -6.3510 -6.3510 -6.2796 -6.2796 -5.0706 -5.0706 2.2624 2.2624 3.6042 3.6042 3.7864 3.7864 8.2019 8.2019 8.4587 8.4587 13.7429 13.7429 14.3184 14.3184 15.4250 15.4250 16.0517 16.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589 0.3699 ( 1516 PWs) bands (ev): -24.7598 -24.7598 -14.3253 -14.3253 -7.4860 -7.4860 -6.4268 -6.4268 -6.2861 -6.2861 -5.0709 -5.0709 2.3901 2.3901 3.2240 3.2240 3.7055 3.7055 7.9989 7.9989 8.7825 8.7825 14.2714 14.2714 14.8512 14.8512 15.6282 15.6282 16.4252 16.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589 0.5342 ( 1509 PWs) bands (ev): -24.7259 -24.7259 -14.3136 -14.3136 -7.6169 -7.6169 -6.5698 -6.5698 -6.5088 -6.5088 -4.9668 -4.9668 2.6207 2.6207 3.3157 3.3157 3.7353 3.7353 7.7107 7.7107 8.8688 8.8688 14.3712 14.3712 15.5124 15.5124 16.1544 16.1544 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589 0.6986 ( 1518 PWs) bands (ev): -24.7043 -24.7043 -14.2500 -14.2500 -7.7879 -7.7879 -6.7972 -6.7972 -6.6697 -6.6697 -4.8421 -4.8421 2.7985 2.7985 3.7141 3.7141 3.8367 3.8367 7.5114 7.5114 8.6958 8.6958 14.5622 14.5622 15.8195 15.8195 16.3603 16.3603 16.9099 16.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589 0.8630 ( 1519 PWs) bands (ev): -24.6998 -24.6998 -14.2291 -14.2291 -7.8389 -7.8389 -6.8628 -6.8628 -6.6964 -6.6964 -4.8099 -4.8099 2.8335 2.8335 3.7680 3.7680 3.9465 3.9465 7.4685 7.4685 8.6360 8.6360 14.6092 14.6092 15.8815 15.8815 16.4173 16.4173 16.6999 16.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589-0.6164 ( 1517 PWs) bands (ev): -24.7131 -24.7131 -14.2828 -14.2828 -7.7055 -7.7055 -6.6791 -6.6791 -6.6165 -6.6165 -4.8989 -4.8989 2.7274 2.7274 3.5241 3.5241 3.7695 3.7695 7.5943 7.5943 8.7898 8.7898 14.4743 14.4743 15.6866 15.6866 16.3163 16.3163 16.7587 16.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589-0.4521 ( 1512 PWs) bands (ev): -24.7419 -24.7419 -14.3299 -14.3299 -7.5404 -7.5404 -6.4939 -6.4939 -6.3736 -6.3736 -5.0293 -5.0293 2.4962 2.4962 3.2027 3.2027 3.7128 3.7128 7.8504 7.8504 8.8765 8.8765 14.2954 14.2954 15.2879 15.2879 15.7846 15.7846 16.4930 16.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589-0.2877 ( 1520 PWs) bands (ev): -24.7779 -24.7779 -14.3005 -14.3005 -7.4581 -7.4581 -6.3752 -6.3752 -6.2633 -6.2633 -5.0833 -5.0833 2.3152 2.3152 3.3817 3.3817 3.7189 3.7189 8.1342 8.1342 8.6113 8.6113 14.1974 14.1974 14.3786 14.3786 15.6720 15.6720 16.0644 16.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589-0.1233 ( 1530 PWs) bands (ev): -24.8061 -24.8061 -14.2277 -14.2277 -7.4671 -7.4671 -6.3708 -6.3708 -6.2827 -6.2827 -5.0475 -5.0475 2.2261 2.2261 3.6966 3.6966 4.0042 4.0042 8.1208 8.1208 8.4540 8.4540 13.3650 13.3650 14.2455 14.2455 15.0419 15.0419 16.3405 16.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2589 0.0411 ( 1535 PWs) bands (ev): -24.8126 -24.8126 -14.2055 -14.2055 -7.4793 -7.4793 -6.3967 -6.3967 -6.2769 -6.2769 -5.0307 -5.0307 2.2072 2.2072 3.7197 3.7197 4.1834 4.1834 8.0367 8.0367 8.4871 8.4871 13.1633 13.1633 14.1330 14.1330 14.8609 14.8609 16.6318 16.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883 0.3082 ( 1518 PWs) bands (ev): -24.7565 -24.7565 -14.3524 -14.3524 -7.4590 -7.4590 -6.3871 -6.3871 -6.2540 -6.2540 -5.1847 -5.1847 2.6526 2.6526 3.1745 3.1745 3.4607 3.4607 8.4089 8.4089 8.7909 8.7909 13.6344 13.6344 14.6756 14.6756 15.4568 15.4568 16.7118 16.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883 0.4726 ( 1514 PWs) bands (ev): -24.7369 -24.7369 -14.3678 -14.3678 -7.5042 -7.5042 -6.4525 -6.4525 -6.3213 -6.3213 -5.1508 -5.1508 2.7790 2.7790 3.0962 3.0962 3.4236 3.4236 8.3334 8.3334 8.8455 8.8455 13.6258 13.6258 15.0309 15.0309 15.7390 15.7390 16.5170 16.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883 0.6370 ( 1519 PWs) bands (ev): -24.7237 -24.7237 -14.3114 -14.3114 -7.6367 -7.6367 -6.6320 -6.6320 -6.4760 -6.4760 -5.0300 -5.0300 2.9299 2.9299 3.3004 3.3004 3.6648 3.6648 8.2154 8.2154 8.6071 8.6071 13.8215 13.8215 15.3121 15.3121 15.8848 15.8848 16.5865 16.5865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883 0.8014 ( 1511 PWs) bands (ev): -24.7189 -24.7189 -14.2633 -14.2633 -7.7359 -7.7359 -6.7644 -6.7644 -6.5335 -6.5335 -4.9546 -4.9546 2.9755 2.9755 3.3787 3.3787 3.9886 3.9886 8.1732 8.1732 8.4124 8.4124 13.9384 13.9384 15.5794 15.5794 15.6580 15.6580 16.6434 16.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883 0.9657 ( 1519 PWs) bands (ev): -24.7217 -24.7217 -14.2944 -14.2944 -7.6718 -7.6718 -6.6811 -6.6811 -6.4992 -6.4992 -5.0020 -5.0020 2.9487 2.9487 3.3342 3.3342 3.7728 3.7728 8.1966 8.1966 8.5377 8.5377 13.8668 13.8668 15.3845 15.3845 15.8428 15.8428 16.6481 16.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883-0.5137 ( 1514 PWs) bands (ev): -24.7328 -24.7328 -14.3586 -14.3586 -7.5318 -7.5318 -6.4867 -6.4867 -6.3646 -6.3646 -5.1240 -5.1240 2.8278 2.8278 3.1358 3.1358 3.4497 3.4497 8.3004 8.3004 8.8068 8.8068 13.6654 13.6654 15.0942 15.0942 15.8265 15.8265 16.4952 16.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883-0.3493 ( 1515 PWs) bands (ev): -24.7514 -24.7514 -14.3640 -14.3640 -7.4599 -7.4599 -6.3919 -6.3919 -6.2521 -6.2521 -5.1887 -5.1887 2.6707 2.6707 3.1232 3.1232 3.4268 3.4268 8.4091 8.4091 8.8252 8.8252 13.6093 13.6093 14.8068 14.8068 15.4732 15.4732 16.6592 16.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883-0.1849 ( 1519 PWs) bands (ev): -24.7708 -24.7708 -14.3001 -14.3001 -7.4894 -7.4894 -6.4327 -6.4327 -6.2789 -6.2789 -5.1385 -5.1385 2.6172 2.6172 3.3120 3.3120 3.7434 3.7434 8.2686 8.2686 8.7515 8.7515 13.7253 13.7253 14.1877 14.1877 15.5811 15.5811 16.2134 16.2134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883-0.0205 ( 1517 PWs) bands (ev): -24.7806 -24.7806 -14.2499 -14.2499 -7.5381 -7.5381 -6.5138 -6.5138 -6.2881 -6.2881 -5.0850 -5.0850 2.5946 2.5946 3.3705 3.3705 4.1231 4.1231 8.0810 8.0810 8.7767 8.7767 13.7761 13.7761 13.8007 13.8007 15.2414 15.2414 16.2127 16.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3883 0.1438 ( 1515 PWs) bands (ev): -24.7745 -24.7745 -14.2822 -14.2822 -7.5053 -7.5053 -6.4601 -6.4601 -6.2833 -6.2833 -5.1198 -5.1198 2.6086 2.6086 3.3363 3.3363 3.8724 3.8724 8.2020 8.2020 8.7582 8.7582 13.7453 13.7453 14.0460 14.0460 15.5473 15.5473 16.0967 16.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5178-0.4110 ( 1506 PWs) bands (ev): -24.7409 -24.7409 -14.3892 -14.3892 -7.4611 -7.4611 -6.4008 -6.4008 -6.2426 -6.2426 -5.2308 -5.2308 2.8896 2.8896 2.9350 2.9350 3.3320 3.3320 8.5239 8.5239 8.9386 8.9386 13.3220 13.3220 14.8481 14.8481 15.5848 15.5848 16.5568 16.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5178-0.2466 ( 1510 PWs) bands (ev): -24.7430 -24.7430 -14.3498 -14.3498 -7.5139 -7.5139 -6.4754 -6.4754 -6.3105 -6.3105 -5.1683 -5.1683 2.9034 2.9034 3.0811 3.0811 3.5156 3.5156 8.4411 8.4411 8.8134 8.8134 13.4497 13.4497 14.8550 14.8550 15.5290 15.5290 16.5575 16.5575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5178-0.0822 ( 1510 PWs) bands (ev): -24.7465 -24.7465 -14.2843 -14.2843 -7.6108 -7.6108 -6.6211 -6.6211 -6.3678 -6.3678 -5.0746 -5.0746 2.9021 2.9021 3.2057 3.2057 3.9652 3.9652 8.2461 8.2461 8.7131 8.7131 13.6010 13.6010 14.6869 14.6869 15.5355 15.5355 16.3511 16.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336 0.1027 ( 1537 PWs) bands (ev): -24.8309 -24.8309 -14.1755 -14.1755 -7.4523 -7.4523 -6.3130 -6.3130 -6.3001 -6.3001 -4.9517 -4.9517 1.8922 1.8922 4.0642 4.0642 4.1431 4.1431 8.0673 8.0673 8.1532 8.1532 12.9217 12.9217 13.9811 13.9811 15.3950 15.3950 16.8334 16.8338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336 0.2671 ( 1529 PWs) bands (ev): -24.7981 -24.7981 -14.2479 -14.2479 -7.4658 -7.4658 -6.3885 -6.3885 -6.2532 -6.2532 -4.9718 -4.9718 2.0031 2.0031 3.5080 3.5080 4.0812 4.0812 7.8169 7.8169 8.5282 8.5282 13.8734 13.8734 14.7743 14.7743 15.5137 15.5137 16.2141 16.2141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336 0.4315 ( 1517 PWs) bands (ev): -24.7519 -24.7519 -14.2889 -14.2889 -7.5697 -7.5697 -6.5365 -6.5365 -6.3770 -6.3770 -4.9134 -4.9134 2.2186 2.2186 3.2379 3.2379 4.0827 4.0827 7.4295 7.4295 8.9081 8.9081 15.1035 15.1035 15.3893 15.3893 15.9468 15.9468 16.0392 16.0392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336 0.5959 ( 1511 PWs) bands (ev): -24.7115 -24.7115 -14.2514 -14.2514 -7.7535 -7.7535 -6.7352 -6.7352 -6.6645 -6.6645 -4.7832 -4.7832 2.4991 2.4991 3.5051 3.5051 4.1276 4.1276 7.0891 7.0891 8.9396 8.9396 15.3028 15.3028 16.0524 16.0525 16.2910 16.2910 16.7255 16.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336 0.7603 ( 1512 PWs) bands (ev): -24.6902 -24.6902 -14.1934 -14.1934 -7.9137 -7.9137 -6.9512 -6.9512 -6.7791 -6.7791 -4.6849 -4.6849 2.6573 2.6573 3.8967 3.8967 4.1706 4.1706 6.9075 6.9075 8.8153 8.8153 15.4056 15.4056 16.1232 16.1232 16.3909 16.3909 17.0100 17.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336-0.7192 ( 1510 PWs) bands (ev): -24.6933 -24.6933 -14.2040 -14.2040 -7.8859 -7.8859 -6.9163 -6.9163 -6.7635 -6.7635 -4.7007 -4.7007 2.6344 2.6344 3.8260 3.8260 4.1631 4.1631 6.9343 6.9343 8.8397 8.8397 15.3924 15.3924 16.1190 16.1190 16.3958 16.3958 16.9584 16.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336-0.5548 ( 1512 PWs) bands (ev): -24.7201 -24.7201 -14.2665 -14.2665 -7.7038 -7.7038 -6.6754 -6.6754 -6.6018 -6.6018 -4.8173 -4.8173 2.4342 2.4342 3.4011 3.4011 4.1144 4.1144 7.1626 7.1626 8.9618 8.9618 15.2588 15.2588 15.9907 15.9908 16.2280 16.2280 16.5957 16.5957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336-0.3904 ( 1520 PWs) bands (ev): -24.7636 -24.7636 -14.2860 -14.2860 -7.5343 -7.5343 -6.4946 -6.4946 -6.3211 -6.3211 -4.9376 -4.9376 2.1533 2.1533 3.2510 3.2510 4.0774 4.0774 7.5276 7.5276 8.8404 8.8404 14.9228 14.9228 15.1415 15.1415 15.8436 15.8436 15.9848 15.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336-0.2260 ( 1528 PWs) bands (ev): -24.8083 -24.8083 -14.2290 -14.2290 -7.4557 -7.4557 -6.3616 -6.3616 -6.2586 -6.2586 -4.9710 -4.9710 1.9666 1.9666 3.6509 3.6509 4.0885 4.0885 7.9024 7.9024 8.4117 8.4117 13.5694 13.5694 14.5825 14.5825 15.4616 15.4616 16.3551 16.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0336-0.0616 ( 1536 PWs) bands (ev): -24.8350 -24.8350 -14.1642 -14.1642 -7.4547 -7.4547 -6.3196 -6.3196 -6.2972 -6.2972 -4.9458 -4.9458 1.8794 1.8794 4.0989 4.0989 4.2148 4.2148 8.0474 8.0474 8.1533 8.1533 12.8085 12.8085 13.8447 13.8447 15.3872 15.3872 16.7519 16.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958 0.2055 ( 1533 PWs) bands (ev): -24.8134 -24.8134 -14.2025 -14.2025 -7.4812 -7.4812 -6.4006 -6.4006 -6.2760 -6.2760 -5.0283 -5.0283 2.2048 2.2048 3.7223 3.7223 4.2087 4.2087 8.0250 8.0250 8.4921 8.4921 13.1375 13.1375 14.1123 14.1123 14.8416 14.8416 16.6978 16.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958 0.3699 ( 1524 PWs) bands (ev): -24.7687 -24.7687 -14.2674 -14.2674 -7.5413 -7.5413 -6.4937 -6.4937 -6.2879 -6.2879 -5.0657 -5.0657 2.3455 2.3455 3.2767 3.2767 4.1782 4.1782 7.6707 7.6707 8.8209 8.8209 14.3627 14.3627 14.5781 14.5781 15.4463 15.4463 16.1862 16.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958 0.5342 ( 1508 PWs) bands (ev): -24.7227 -24.7227 -14.2599 -14.2599 -7.6969 -7.6969 -6.6793 -6.6793 -6.4974 -6.4974 -4.9964 -4.9964 2.5797 2.5797 3.3716 3.3716 4.1927 4.1927 7.3105 7.3105 8.8365 8.8365 14.5338 14.5338 15.8883 15.8883 16.1384 16.1384 16.4312 16.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958 0.6986 ( 1513 PWs) bands (ev): -24.6923 -24.6923 -14.1992 -14.1992 -7.8821 -7.8821 -6.9365 -6.9365 -6.6530 -6.6530 -4.8880 -4.8880 2.7595 2.7595 3.8068 3.8068 4.2293 4.2293 7.0714 7.0714 8.6235 8.6235 14.7366 14.7366 16.1978 16.1978 16.2268 16.2268 16.6191 16.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958 0.8630 ( 1514 PWs) bands (ev): -24.6858 -24.6858 -14.1787 -14.1787 -7.9361 -7.9361 -7.0038 -7.0038 -6.6834 -6.6834 -4.8585 -4.8585 2.7959 2.7959 3.9472 3.9472 4.2418 4.2418 7.0205 7.0205 8.5567 8.5567 14.7851 14.7851 16.1959 16.1959 16.2322 16.2322 16.6753 16.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958-0.6164 ( 1505 PWs) bands (ev): -24.7048 -24.7048 -14.2308 -14.2308 -7.7940 -7.7940 -6.8157 -6.8157 -6.5921 -6.5921 -4.9388 -4.9388 2.6867 2.6867 3.5835 3.5835 4.2111 4.2111 7.1702 7.1702 8.7327 8.7327 14.6454 14.6454 16.0870 16.0870 16.2148 16.2148 16.5636 16.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958-0.4521 ( 1523 PWs) bands (ev): -24.7447 -24.7447 -14.2742 -14.2742 -7.6092 -7.6092 -6.5708 -6.5708 -6.3797 -6.3797 -5.0436 -5.0436 2.4556 2.4556 3.2552 3.2552 4.1801 4.1801 7.4821 7.4821 8.8781 8.8781 14.4346 14.4346 15.4594 15.4594 15.6938 15.6938 16.2441 16.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958-0.2877 ( 1529 PWs) bands (ev): -24.7925 -24.7925 -14.2407 -14.2407 -7.4986 -7.4986 -6.4384 -6.4384 -6.2562 -6.2562 -5.0578 -5.0578 2.2637 2.2637 3.4441 3.4441 4.1886 4.1886 7.8584 7.8584 8.6754 8.6754 13.7834 13.7834 14.2840 14.2840 15.1220 15.1220 16.3623 16.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958-0.1233 ( 1538 PWs) bands (ev): -24.8290 -24.8290 -14.1656 -14.1656 -7.4814 -7.4814 -6.3804 -6.3804 -6.3117 -6.3117 -4.9942 -4.9942 2.1647 2.1647 4.0183 4.0183 4.2325 4.2325 8.1500 8.1500 8.3317 8.3317 12.6810 12.6810 13.8256 13.8256 14.7043 14.7043 16.8153 16.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0958 0.0411 ( 1525 PWs) bands (ev): -24.8373 -24.8373 -14.1431 -14.1431 -7.4867 -7.4867 -6.3802 -6.3802 -6.3283 -6.3283 -4.9722 -4.9722 2.1439 2.1439 4.1971 4.1971 4.2632 4.2632 8.2131 8.2131 8.2443 8.2443 12.4441 12.4441 13.6014 13.6014 14.6609 14.6609 16.6154 16.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.3082 ( 1517 PWs) bands (ev): -24.7775 -24.7775 -14.2669 -14.2669 -7.5202 -7.5202 -6.4852 -6.4852 -6.2859 -6.2859 -5.1034 -5.1034 2.6018 2.6018 3.3535 3.3535 3.9887 3.9887 8.1444 8.1444 8.7663 8.7663 13.7577 13.7577 13.9321 13.9321 15.4290 15.4290 16.1088 16.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.4726 ( 1510 PWs) bands (ev): -24.7354 -24.7354 -14.2909 -14.2909 -7.6104 -7.6104 -6.5688 -6.5688 -6.3906 -6.3906 -5.1504 -5.1504 2.7445 2.7445 3.2514 3.2514 3.9782 3.9782 7.8336 7.8336 8.7508 8.7508 13.8904 13.8904 15.3633 15.3633 15.8074 15.8074 16.3572 16.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.6370 ( 1514 PWs) bands (ev): -24.7027 -24.7027 -14.2416 -14.2416 -7.7786 -7.7786 -6.8047 -6.8047 -6.5313 -6.5313 -5.0889 -5.0889 2.8930 2.8930 3.6529 3.6529 4.0084 4.0084 7.5847 7.5847 8.4330 8.4330 14.1231 14.1231 15.9020 15.9020 16.2432 16.2432 16.7106 16.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.8014 ( 1519 PWs) bands (ev): -24.6891 -24.6891 -14.1961 -14.1961 -7.8947 -7.8947 -6.9588 -6.9588 -6.5855 -6.5855 -5.0330 -5.0330 2.9475 2.9475 3.9721 3.9721 4.0543 4.0543 7.4783 7.4783 8.2268 8.2268 14.2483 14.2483 16.0968 16.0968 16.3581 16.3581 16.4253 16.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.9657 ( 1517 PWs) bands (ev): -24.6973 -24.6973 -14.2257 -14.2257 -7.8200 -7.8200 -6.8631 -6.8631 -6.5526 -6.5526 -5.0690 -5.0690 2.9149 2.9149 3.7728 3.7728 4.0182 4.0182 7.5428 7.5428 8.3559 8.3559 14.1716 14.1716 15.9969 15.9969 16.2486 16.2486 16.6468 16.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.5137 ( 1510 PWs) bands (ev): -24.7259 -24.7259 -14.2837 -14.2837 -7.6482 -7.6482 -6.6150 -6.6150 -6.4340 -6.4340 -5.1424 -5.1424 2.7895 2.7895 3.3159 3.3159 3.9833 3.9833 7.7615 7.7615 8.6858 8.6858 13.9456 13.9456 15.5485 15.5485 16.0520 16.0520 16.4168 16.4168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.3493 ( 1519 PWs) bands (ev): -24.7670 -24.7670 -14.2805 -14.2805 -7.5326 -7.5326 -6.4959 -6.4959 -6.2932 -6.2932 -5.1262 -5.1262 2.6277 2.6277 3.2735 3.2735 3.9811 3.9811 8.0672 8.0672 8.8007 8.8007 13.7845 13.7845 14.2938 14.2938 15.5339 15.5339 16.1177 16.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.1849 ( 1525 PWs) bands (ev): -24.8052 -24.8052 -14.2103 -14.2103 -7.5183 -7.5183 -6.4823 -6.4823 -6.3157 -6.3157 -5.0176 -5.0176 2.5481 2.5481 3.7472 3.7472 4.0274 4.0274 8.3436 8.3436 8.5848 8.5848 12.9801 12.9801 13.7358 13.7358 14.8723 14.8723 16.4865 16.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253-0.0205 ( 1525 PWs) bands (ev): -24.8233 -24.8233 -14.1580 -14.1580 -7.5416 -7.5416 -6.5202 -6.5202 -6.3396 -6.3396 -4.9462 -4.9462 2.5165 2.5165 4.0418 4.0418 4.1912 4.1912 8.3927 8.3927 8.4956 8.4956 12.4104 12.4104 13.5955 13.5955 14.4072 14.4072 16.8283 16.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2253 0.1438 ( 1525 PWs) bands (ev): -24.8122 -24.8122 -14.1915 -14.1915 -7.5249 -7.5249 -6.4914 -6.4914 -6.3270 -6.3270 -4.9912 -4.9912 2.5358 2.5358 3.8878 3.8878 4.0460 4.0460 8.3898 8.3898 8.5266 8.5266 12.7573 12.7573 13.7046 13.7046 14.6910 14.6910 16.6688 16.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3547 0.4110 ( 1509 PWs) bands (ev): -24.7440 -24.7440 -14.3319 -14.3319 -7.5391 -7.5391 -6.5147 -6.5147 -6.3306 -6.3306 -5.1416 -5.1416 2.9032 2.9032 3.1263 3.1263 3.6265 3.6265 8.3926 8.3926 8.7756 8.7756 13.4977 13.4977 14.8262 14.8262 15.5316 15.5316 16.5501 16.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3547 0.5753 ( 1515 PWs) bands (ev): -24.7179 -24.7179 -14.3041 -14.3041 -7.6379 -7.6379 -6.5947 -6.5947 -6.4690 -6.4690 -5.1819 -5.1819 2.9616 2.9616 3.4033 3.4033 3.6707 3.6707 8.1873 8.1873 8.3907 8.3907 13.7361 13.7361 15.4196 15.4196 16.2993 16.2993 16.4910 16.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3547 0.7397 ( 1516 PWs) bands (ev): -24.7037 -24.7037 -14.2448 -14.2448 -7.7723 -7.7723 -6.7918 -6.7918 -6.5051 -6.5051 -5.1451 -5.1451 2.9798 2.9798 3.6318 3.6318 3.9797 3.9797 7.9537 7.9537 8.1380 8.1380 13.9251 13.9251 15.8199 15.8199 16.2219 16.2219 16.6994 16.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3547-0.2466 ( 1514 PWs) bands (ev): -24.7740 -24.7740 -14.2814 -14.2814 -7.5500 -7.5500 -6.5643 -6.5643 -6.3052 -6.3052 -5.0024 -5.0024 2.8597 2.8597 3.4022 3.4022 3.6870 3.6870 8.5631 8.5631 8.8249 8.8249 13.4183 13.4183 13.6905 13.6905 15.5677 15.5677 16.2428 16.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3547-0.0822 ( 1520 PWs) bands (ev): -24.7945 -24.7945 -14.2105 -14.2105 -7.6099 -7.6099 -6.6594 -6.6594 -6.3339 -6.3339 -4.8814 -4.8814 2.8463 2.8463 3.6480 3.6480 4.0241 4.0241 8.5555 8.5555 8.7872 8.7872 12.8492 12.8492 13.4765 13.4765 15.0357 15.0357 16.4421 16.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-0.3082 ( 1514 PWs) bands (ev): -24.7328 -24.7328 -14.3586 -14.3586 -7.5318 -7.5318 -6.4867 -6.4867 -6.3646 -6.3646 -5.1240 -5.1240 2.8278 2.8278 3.1358 3.1358 3.4497 3.4497 8.3004 8.3004 8.8068 8.8068 13.6654 13.6654 15.0942 15.0942 15.8265 15.8265 16.4952 16.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-0.1438 ( 1512 PWs) bands (ev): -24.7266 -24.7266 -14.2978 -14.2978 -7.6238 -7.6238 -6.5807 -6.5807 -6.4349 -6.4349 -5.1459 -5.1459 2.7949 2.7949 3.2988 3.2988 3.8712 3.8712 7.8429 7.8429 8.6990 8.6990 13.9103 13.9103 15.4568 15.4568 16.1176 16.1176 16.3872 16.3872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514 0.0205 ( 1513 PWs) bands (ev): -24.7252 -24.7252 -14.2679 -14.2679 -7.6767 -7.6767 -6.6513 -6.6513 -6.4334 -6.4334 -5.1367 -5.1367 2.7839 2.7839 3.3325 3.3325 4.1108 4.1108 7.6764 7.6764 8.6727 8.6727 13.9798 13.9798 15.6985 15.6985 15.8894 15.8894 16.4471 16.4471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514 0.1849 ( 1513 PWs) bands (ev): -24.7276 -24.7276 -14.3140 -14.3140 -7.5969 -7.5969 -6.5394 -6.5394 -6.4356 -6.4356 -5.1477 -5.1477 2.8017 2.8017 3.2746 3.2746 3.7447 3.7447 7.9449 7.9449 8.7171 8.7171 13.8627 13.8627 15.3614 15.3614 16.1249 16.1249 16.3805 16.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514 0.3493 ( 1515 PWs) bands (ev): -24.7353 -24.7353 -14.3669 -14.3669 -7.5227 -7.5227 -6.5003 -6.5003 -6.3252 -6.3252 -5.1024 -5.1024 2.8389 2.8389 3.0804 3.0804 3.4106 3.4106 8.4036 8.4036 8.8507 8.8507 13.5968 13.5968 15.0175 15.0175 15.6825 15.6825 16.5373 16.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-1.1301 ( 1516 PWs) bands (ev): -24.7487 -24.7487 -14.3478 -14.3478 -7.5617 -7.5617 -6.5969 -6.5969 -6.2791 -6.2791 -4.9575 -4.9575 2.9512 2.9512 3.0580 3.0580 3.4392 3.4392 8.6236 8.6236 8.9869 8.9869 13.4640 13.4640 14.4832 14.4832 15.3896 15.3896 16.7192 16.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-0.9657 ( 1509 PWs) bands (ev): -24.7619 -24.7619 -14.2744 -14.2744 -7.6647 -7.6647 -6.7489 -6.7489 -6.3295 -6.3295 -4.8026 -4.8026 3.0011 3.0011 3.2709 3.2709 3.7949 3.7949 8.6781 8.6781 8.8961 8.8961 13.5103 13.5103 13.7409 13.7409 15.5862 15.5862 16.3540 16.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-0.8014 ( 1510 PWs) bands (ev): -24.7665 -24.7665 -14.2410 -14.2410 -7.7094 -7.7094 -6.8195 -6.8195 -6.3448 -6.3448 -4.7491 -4.7491 3.0123 3.0123 3.3241 3.3241 4.0242 4.0242 8.6807 8.6807 8.8363 8.8363 13.4156 13.4156 13.6020 13.6020 15.4895 15.4895 16.1756 16.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-0.6370 ( 1506 PWs) bands (ev): -24.7591 -24.7591 -14.2930 -14.2930 -7.6395 -7.6395 -6.7102 -6.7102 -6.3186 -6.3186 -4.8355 -4.8355 2.9939 2.9939 3.2321 3.2321 3.6803 3.6803 8.6721 8.6721 8.9287 8.9287 13.5035 13.5035 13.8907 13.8907 15.5537 15.5537 16.5426 16.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5514-0.4726 ( 1509 PWs) bands (ev): -24.7450 -24.7450 -14.3603 -14.3603 -7.5419 -7.5419 -6.5668 -6.5668 -6.2735 -6.2735 -4.9996 -4.9996 2.9169 2.9169 3.0262 3.0262 3.4073 3.4073 8.5921 8.5921 8.9740 8.9740 13.4702 13.4702 14.6738 14.6738 15.3846 15.3846 16.6692 16.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-0.2055 ( 1517 PWs) bands (ev): -24.7508 -24.7508 -14.3304 -14.3304 -7.5100 -7.5100 -6.4590 -6.4590 -6.3218 -6.3218 -5.0535 -5.0535 2.4392 2.4392 3.1957 3.1957 3.7070 3.7070 7.9247 7.9247 8.8421 8.8421 14.2777 14.2777 15.0990 15.0990 15.6675 15.6675 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-0.0411 ( 1520 PWs) bands (ev): -24.7563 -24.7563 -14.2763 -14.2763 -7.5686 -7.5686 -6.5248 -6.5248 -6.3278 -6.3278 -5.0588 -5.0588 2.3990 2.3990 3.2453 3.2453 4.1534 4.1534 7.5908 7.5908 8.8614 8.8614 14.3928 14.3928 15.0174 15.0174 15.6197 15.6197 16.1579 16.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220 0.1233 ( 1516 PWs) bands (ev): -24.7543 -24.7543 -14.2972 -14.2972 -7.5431 -7.5431 -6.4946 -6.4946 -6.3299 -6.3299 -5.0600 -5.0600 2.4132 2.4132 3.2283 3.2283 3.9769 3.9769 7.7101 7.7101 8.8536 8.8536 14.3606 14.3606 15.0495 15.0495 15.7655 15.7655 16.1526 16.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220 0.2877 ( 1517 PWs) bands (ev): -24.7465 -24.7465 -14.3627 -14.3627 -7.4918 -7.4918 -6.4636 -6.4636 -6.2845 -6.2845 -5.0275 -5.0275 2.4746 2.4746 3.1445 3.1445 3.4684 3.4684 8.1784 8.1784 8.8391 8.8391 14.1461 14.1461 15.1127 15.1127 15.5797 15.5797 16.6421 16.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220 0.4521 ( 1512 PWs) bands (ev): -24.7396 -24.7396 -14.3799 -14.3799 -7.5422 -7.5422 -6.5765 -6.5765 -6.2594 -6.2594 -4.9019 -4.9019 2.6113 2.6113 3.0664 3.0664 3.3444 3.3444 8.4661 8.4661 8.9425 8.9425 13.9330 13.9330 15.0596 15.0596 15.4588 15.4588 16.6636 16.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-1.0274 ( 1510 PWs) bands (ev): -24.7373 -24.7373 -14.3220 -14.3220 -7.6758 -7.6758 -6.7692 -6.7692 -6.3564 -6.3564 -4.7354 -4.7354 2.8383 2.8383 3.1833 3.1833 3.5822 3.5822 8.4568 8.4568 8.9463 8.9463 14.0101 14.0101 14.7243 14.7243 15.5201 15.5201 16.8063 16.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-0.8630 ( 1509 PWs) bands (ev): -24.7376 -24.7376 -14.2638 -14.2638 -7.7769 -7.7769 -6.9232 -6.9232 -6.4130 -6.4130 -4.6361 -4.6361 2.9376 2.9376 3.2627 3.2627 3.9453 3.9453 8.4373 8.4373 8.8303 8.8303 14.1426 14.1426 14.3669 14.3669 15.6313 15.6313 16.5009 16.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-0.6986 ( 1511 PWs) bands (ev): -24.7374 -24.7374 -14.2862 -14.2862 -7.7391 -7.7391 -6.8655 -6.8655 -6.3944 -6.3944 -4.6713 -4.6713 2.9059 2.9059 3.2358 3.2358 3.7970 3.7970 8.4430 8.4430 8.8800 8.8800 14.0855 14.0855 14.5096 14.5096 15.5969 15.5969 16.7306 16.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-0.5342 ( 1515 PWs) bands (ev): -24.7379 -24.7379 -14.3575 -14.3575 -7.6046 -7.6046 -6.6653 -6.6653 -6.3041 -6.3041 -4.8170 -4.8170 2.7311 2.7311 3.1133 3.1133 3.4159 3.4159 8.4725 8.4725 8.9787 8.9787 13.9431 13.9431 14.9391 14.9391 15.4477 15.4477 16.7081 16.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4220-0.3699 ( 1519 PWs) bands (ev): -24.7426 -24.7426 -14.3816 -14.3816 -7.5021 -7.5021 -6.5082 -6.5082 -6.2514 -6.2514 -4.9757 -4.9757 2.5253 2.5253 3.0829 3.0829 3.3535 3.3535 8.3814 8.3814 8.8716 8.8716 14.0100 14.0100 15.0940 15.0940 15.5255 15.5255 16.6594 16.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925-0.1027 ( 1525 PWs) bands (ev): -24.7870 -24.7870 -14.2646 -14.2646 -7.4821 -7.4821 -6.4199 -6.4199 -6.2599 -6.2599 -4.9669 -4.9669 2.0458 2.0458 3.3889 3.3889 4.0767 4.0767 7.7240 7.7240 8.6438 8.6438 14.2110 14.2110 14.9291 14.9291 15.5948 15.5948 16.0991 16.0991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925 0.0616 ( 1526 PWs) bands (ev): -24.7894 -24.7894 -14.2538 -14.2538 -7.4902 -7.4902 -6.4303 -6.4303 -6.2563 -6.2563 -4.9666 -4.9666 2.0350 2.0350 3.3965 3.3965 4.1711 4.1711 7.6649 7.6649 8.6592 8.6592 14.1420 14.1420 14.8286 14.8286 15.5320 15.5320 16.2448 16.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925 0.2260 ( 1517 PWs) bands (ev): -24.7740 -24.7740 -14.3153 -14.3153 -7.4591 -7.4591 -6.4018 -6.4018 -6.2598 -6.2598 -4.9550 -4.9550 2.1077 2.1077 3.3396 3.3396 3.6713 3.6713 8.0166 8.0166 8.5806 8.5806 14.5812 14.5812 15.0661 15.0661 15.7013 15.7013 16.1720 16.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925 0.3904 ( 1521 PWs) bands (ev): -24.7497 -24.7497 -14.3647 -14.3647 -7.5027 -7.5027 -6.5111 -6.5111 -6.2622 -6.2622 -4.8680 -4.8680 2.2648 2.2648 3.1615 3.1615 3.4416 3.4416 8.1495 8.1495 8.7800 8.7800 14.7395 14.7395 15.2807 15.2807 15.5679 15.5679 16.7373 16.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925 0.5548 ( 1512 PWs) bands (ev): -24.7283 -24.7283 -14.3365 -14.3365 -7.6441 -7.6441 -6.7148 -6.7148 -6.4145 -6.4145 -4.7130 -4.7130 2.5347 2.5347 3.2789 3.2789 3.5082 3.5082 7.9530 7.9530 9.0032 9.0032 14.7567 14.7567 15.5441 15.5441 15.6829 15.6829 16.7644 16.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925-0.9246 ( 1515 PWs) bands (ev): -24.7164 -24.7164 -14.2689 -14.2689 -7.7972 -7.7972 -6.9324 -6.9324 -6.5431 -6.5431 -4.5833 -4.5833 2.7325 2.7325 3.4644 3.4644 3.8213 3.8213 7.8048 7.8048 8.9506 8.9506 14.9234 14.9234 15.4953 15.4953 15.7898 15.7898 16.9207 16.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925-0.7603 ( 1517 PWs) bands (ev): -24.7151 -24.7151 -14.2578 -14.2578 -7.8201 -7.8201 -6.9637 -6.9637 -6.5572 -6.5572 -4.5664 -4.5664 2.7544 2.7544 3.4791 3.4791 3.8911 3.8911 7.7868 7.7868 8.9334 8.9334 14.9470 14.9470 15.4732 15.4732 15.8032 15.8032 16.8334 16.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925-0.5959 ( 1513 PWs) bands (ev): -24.7243 -24.7243 -14.3196 -14.3196 -7.6864 -7.6864 -6.7750 -6.7750 -6.4566 -6.4566 -4.6740 -4.6740 2.5997 2.5997 3.3477 3.3477 3.5600 3.5600 7.9064 7.9064 9.0047 9.0047 14.8014 14.8014 15.5519 15.5519 15.7148 15.7148 16.8352 16.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925-0.4315 ( 1519 PWs) bands (ev): -24.7437 -24.7437 -14.3654 -14.3654 -7.5308 -7.5308 -6.5549 -6.5549 -6.2886 -6.2886 -4.8327 -4.8327 2.3241 2.3241 3.1508 3.1508 3.4435 3.4435 8.1061 8.1061 8.8673 8.8673 14.7102 14.7102 15.3865 15.3865 15.5847 15.5847 16.7119 16.7119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2925-0.2671 ( 1517 PWs) bands (ev): -24.7683 -24.7683 -14.3327 -14.3327 -7.4596 -7.4596 -6.4157 -6.4157 -6.2519 -6.2519 -4.9422 -4.9422 2.1376 2.1376 3.3050 3.3050 3.5581 3.5581 8.1114 8.1114 8.5791 8.5791 14.7190 14.7190 15.0425 15.0425 15.6261 15.6261 16.4164 16.4164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1631 0.0000 ( 1543 PWs) bands (ev): -24.8201 -24.8201 -14.2008 -14.2008 -7.4560 -7.4560 -6.3616 -6.3616 -6.2510 -6.2510 -4.9226 -4.9226 1.8268 1.8268 3.7492 3.7492 4.2594 4.2594 7.8035 7.8035 8.3516 8.3516 13.3272 13.3272 14.2658 14.2658 16.2561 16.2561 16.2826 16.2826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1631 0.1644 ( 1524 PWs) bands (ev): -24.8066 -24.8066 -14.2426 -14.2426 -7.4424 -7.4424 -6.3352 -6.3352 -6.2705 -6.2705 -4.9282 -4.9282 1.8782 1.8782 3.7052 3.7052 3.9165 3.9165 7.9872 7.9872 8.2861 8.2861 13.7157 13.7157 14.8305 14.8305 16.1782 16.1782 16.2619 16.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1631 0.3288 ( 1521 PWs) bands (ev): -24.7730 -24.7730 -14.3118 -14.3118 -7.4718 -7.4718 -6.4289 -6.4289 -6.2688 -6.2688 -4.8924 -4.8924 2.0271 2.0271 3.3124 3.3124 3.7462 3.7462 7.8739 7.8739 8.6260 8.6260 14.7007 14.7007 15.5910 15.5910 15.7441 15.7441 16.1319 16.1319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1631 0.4931 ( 1522 PWs) bands (ev): -24.7352 -24.7352 -14.3196 -14.3196 -7.6011 -7.6011 -6.6095 -6.6095 -6.4488 -6.4488 -4.7710 -4.7710 2.2910 2.2910 3.2540 3.2540 3.7740 3.7740 7.5396 7.5396 8.9836 8.9836 15.4324 15.4324 15.7269 15.7269 16.0270 16.0270 16.4327 16.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1631 0.6575 ( 1517 PWs) bands (ev): -24.7078 -24.7078 -14.2599 -14.2599 -7.7847 -7.7847 -6.8372 -6.8372 -6.6744 -6.6744 -4.6287 -4.6287 2.5575 2.5575 3.6374 3.6374 3.8428 3.8428 7.2772 7.2772 8.9911 8.9911 15.5515 15.5515 16.0127 16.0127 16.3495 16.3495 16.9769 16.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1631-0.8219 ( 1520 PWs) bands (ev): -24.6981 -24.6981 -14.2196 -14.2196 -7.8836 -7.8836 -6.9623 -6.9623 -6.7418 -6.7418 -4.5659 -4.5659 2.6539 2.6539 3.8432 3.8432 3.9395 3.9395 7.1801 7.1801 8.9276 8.9276 15.5768 15.5768 16.0260 16.0260 16.6522 16.6522 16.7037 16.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673 0.2055 ( 1522 PWs) bands (ev): -24.7940 -24.7940 -14.2638 -14.2638 -7.4549 -7.4549 -6.3510 -6.3510 -6.2796 -6.2796 -5.0706 -5.0706 2.2624 2.2624 3.6042 3.6042 3.7864 3.7864 8.2019 8.2019 8.4587 8.4587 13.7429 13.7429 14.3184 14.3184 15.4250 15.4250 16.0517 16.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673 0.3699 ( 1516 PWs) bands (ev): -24.7598 -24.7598 -14.3253 -14.3253 -7.4860 -7.4860 -6.4268 -6.4268 -6.2861 -6.2861 -5.0709 -5.0709 2.3901 2.3901 3.2240 3.2240 3.7055 3.7055 7.9989 7.9989 8.7825 8.7825 14.2714 14.2714 14.8512 14.8512 15.6282 15.6282 16.4252 16.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673 0.5342 ( 1509 PWs) bands (ev): -24.7259 -24.7259 -14.3136 -14.3136 -7.6169 -7.6169 -6.5698 -6.5698 -6.5088 -6.5088 -4.9668 -4.9668 2.6207 2.6207 3.3157 3.3157 3.7353 3.7353 7.7107 7.7107 8.8688 8.8688 14.3712 14.3712 15.5124 15.5124 16.1544 16.1544 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673 0.6986 ( 1518 PWs) bands (ev): -24.7043 -24.7043 -14.2500 -14.2500 -7.7879 -7.7879 -6.7972 -6.7972 -6.6697 -6.6697 -4.8421 -4.8421 2.7985 2.7985 3.7141 3.7141 3.8367 3.8367 7.5114 7.5114 8.6958 8.6958 14.5622 14.5622 15.8195 15.8195 16.3603 16.3603 16.9099 16.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673 0.8630 ( 1519 PWs) bands (ev): -24.6998 -24.6998 -14.2291 -14.2291 -7.8389 -7.8389 -6.8628 -6.8628 -6.6964 -6.6964 -4.8099 -4.8099 2.8335 2.8335 3.7680 3.7680 3.9465 3.9465 7.4685 7.4685 8.6360 8.6360 14.6092 14.6092 15.8815 15.8815 16.4173 16.4173 16.6999 16.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673-0.6164 ( 1517 PWs) bands (ev): -24.7131 -24.7131 -14.2828 -14.2828 -7.7055 -7.7055 -6.6791 -6.6791 -6.6165 -6.6165 -4.8989 -4.8989 2.7274 2.7274 3.5241 3.5241 3.7695 3.7695 7.5943 7.5943 8.7898 8.7898 14.4743 14.4743 15.6866 15.6866 16.3163 16.3163 16.7587 16.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673-0.4521 ( 1512 PWs) bands (ev): -24.7419 -24.7419 -14.3299 -14.3299 -7.5404 -7.5404 -6.4939 -6.4939 -6.3736 -6.3736 -5.0293 -5.0293 2.4962 2.4962 3.2027 3.2027 3.7128 3.7128 7.8504 7.8504 8.8765 8.8765 14.2954 14.2954 15.2879 15.2879 15.7846 15.7846 16.4930 16.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673-0.2877 ( 1520 PWs) bands (ev): -24.7779 -24.7779 -14.3005 -14.3005 -7.4581 -7.4581 -6.3752 -6.3752 -6.2633 -6.2633 -5.0833 -5.0833 2.3152 2.3152 3.3817 3.3817 3.7189 3.7189 8.1342 8.1342 8.6113 8.6113 14.1974 14.1974 14.3786 14.3786 15.6720 15.6720 16.0644 16.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673-0.1233 ( 1530 PWs) bands (ev): -24.8061 -24.8061 -14.2277 -14.2277 -7.4671 -7.4671 -6.3708 -6.3708 -6.2827 -6.2827 -5.0475 -5.0475 2.2261 2.2261 3.6966 3.6966 4.0042 4.0042 8.1208 8.1208 8.4540 8.4540 13.3650 13.3650 14.2455 14.2455 15.0419 15.0419 16.3405 16.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0673 0.0411 ( 1535 PWs) bands (ev): -24.8126 -24.8126 -14.2055 -14.2055 -7.4793 -7.4793 -6.3967 -6.3967 -6.2769 -6.2769 -5.0307 -5.0307 2.2072 2.2072 3.7197 3.7197 4.1834 4.1834 8.0367 8.0367 8.4871 8.4871 13.1633 13.1633 14.1330 14.1330 14.8609 14.8609 16.6318 16.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622 0.3082 ( 1517 PWs) bands (ev): -24.7775 -24.7775 -14.2669 -14.2669 -7.5202 -7.5202 -6.4852 -6.4852 -6.2859 -6.2859 -5.1034 -5.1034 2.6018 2.6018 3.3535 3.3535 3.9887 3.9887 8.1444 8.1444 8.7663 8.7663 13.7577 13.7577 13.9321 13.9321 15.4290 15.4290 16.1088 16.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622 0.4726 ( 1510 PWs) bands (ev): -24.7354 -24.7354 -14.2909 -14.2909 -7.6104 -7.6104 -6.5688 -6.5688 -6.3906 -6.3906 -5.1504 -5.1504 2.7445 2.7445 3.2514 3.2514 3.9782 3.9782 7.8336 7.8336 8.7508 8.7508 13.8904 13.8904 15.3633 15.3633 15.8074 15.8074 16.3572 16.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622 0.6370 ( 1514 PWs) bands (ev): -24.7027 -24.7027 -14.2416 -14.2416 -7.7786 -7.7786 -6.8047 -6.8047 -6.5313 -6.5313 -5.0889 -5.0889 2.8930 2.8930 3.6529 3.6529 4.0084 4.0084 7.5847 7.5847 8.4330 8.4330 14.1231 14.1231 15.9020 15.9020 16.2432 16.2432 16.7106 16.7106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622 0.8014 ( 1519 PWs) bands (ev): -24.6891 -24.6891 -14.1961 -14.1961 -7.8947 -7.8947 -6.9588 -6.9588 -6.5855 -6.5855 -5.0330 -5.0330 2.9475 2.9475 3.9721 3.9721 4.0543 4.0543 7.4783 7.4783 8.2268 8.2268 14.2483 14.2483 16.0968 16.0968 16.3581 16.3581 16.4253 16.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622 0.9657 ( 1517 PWs) bands (ev): -24.6973 -24.6973 -14.2257 -14.2257 -7.8200 -7.8200 -6.8631 -6.8631 -6.5526 -6.5526 -5.0690 -5.0690 2.9149 2.9149 3.7728 3.7728 4.0182 4.0182 7.5428 7.5428 8.3559 8.3559 14.1716 14.1716 15.9969 15.9969 16.2486 16.2486 16.6468 16.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622-0.5137 ( 1510 PWs) bands (ev): -24.7259 -24.7259 -14.2837 -14.2837 -7.6482 -7.6482 -6.6150 -6.6150 -6.4340 -6.4340 -5.1424 -5.1424 2.7895 2.7895 3.3159 3.3159 3.9833 3.9833 7.7615 7.7615 8.6858 8.6858 13.9456 13.9456 15.5485 15.5485 16.0519 16.0520 16.4167 16.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622-0.3493 ( 1519 PWs) bands (ev): -24.7670 -24.7670 -14.2805 -14.2805 -7.5326 -7.5326 -6.4959 -6.4959 -6.2932 -6.2932 -5.1262 -5.1262 2.6277 2.6277 3.2735 3.2735 3.9811 3.9811 8.0672 8.0672 8.8007 8.8007 13.7845 13.7845 14.2938 14.2938 15.5339 15.5339 16.1177 16.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622-0.1849 ( 1525 PWs) bands (ev): -24.8052 -24.8052 -14.2103 -14.2103 -7.5183 -7.5183 -6.4823 -6.4823 -6.3157 -6.3157 -5.0176 -5.0176 2.5481 2.5481 3.7472 3.7472 4.0274 4.0274 8.3436 8.3436 8.5848 8.5848 12.9801 12.9801 13.7358 13.7358 14.8723 14.8723 16.4865 16.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622-0.0205 ( 1525 PWs) bands (ev): -24.8233 -24.8233 -14.1580 -14.1580 -7.5416 -7.5416 -6.5202 -6.5202 -6.3396 -6.3396 -4.9462 -4.9462 2.5165 2.5165 4.0418 4.0418 4.1912 4.1912 8.3927 8.3927 8.4956 8.4956 12.4104 12.4104 13.5955 13.5955 14.4072 14.4072 16.8283 16.8283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0622 0.1438 ( 1525 PWs) bands (ev): -24.8122 -24.8122 -14.1915 -14.1915 -7.5249 -7.5249 -6.4914 -6.4914 -6.3270 -6.3270 -4.9912 -4.9912 2.5358 2.5358 3.8878 3.8878 4.0460 4.0460 8.3898 8.3898 8.5266 8.5266 12.7573 12.7573 13.7046 13.7046 14.6910 14.6910 16.6689 16.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1916 0.4110 ( 1512 PWs) bands (ev): -24.7470 -24.7470 -14.2729 -14.2729 -7.6289 -7.6289 -6.6457 -6.6457 -6.3746 -6.3746 -5.0592 -5.0592 2.9018 2.9018 3.2201 3.2201 4.0516 4.0516 8.2100 8.2100 8.7033 8.7033 13.6212 13.6212 14.6464 14.6464 15.5074 15.5074 16.2770 16.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1916 0.5753 ( 1517 PWs) bands (ev): -24.7092 -24.7092 -14.2490 -14.2490 -7.7558 -7.7558 -6.7569 -6.7569 -6.5020 -6.5020 -5.1344 -5.1344 2.9722 2.9722 3.5115 3.5115 4.0538 4.0538 7.9564 7.9564 8.2402 8.2402 13.8856 13.8856 15.7756 15.7756 16.1200 16.1200 16.5989 16.5989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1916 0.7397 ( 1517 PWs) bands (ev): -24.6877 -24.6877 -14.1919 -14.1919 -7.9004 -7.9004 -6.9796 -6.9796 -6.5190 -6.5190 -5.1248 -5.1248 3.0011 3.0011 3.9750 3.9750 4.0885 4.0885 7.8060 7.8060 7.8456 7.8456 14.0840 14.0840 16.1610 16.1610 16.2659 16.2659 16.3485 16.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1916-0.2466 ( 1511 PWs) bands (ev): -24.7885 -24.7885 -14.2188 -14.2188 -7.6114 -7.6114 -6.6691 -6.6691 -6.3266 -6.3266 -4.9025 -4.9025 2.8508 2.8508 3.5217 3.5217 4.0968 4.0968 8.4791 8.4791 8.8165 8.8165 13.0511 13.0511 13.4895 13.4895 15.0930 15.0930 16.3610 16.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1916-0.0822 ( 1525 PWs) bands (ev): -24.8159 -24.8159 -14.1464 -14.1464 -7.6559 -7.6559 -6.7136 -6.7136 -6.3645 -6.3645 -4.7776 -4.7776 2.8322 2.8322 4.0542 4.0542 4.1651 4.1651 8.6522 8.6522 8.7063 8.7063 12.1240 12.1240 13.3914 13.3914 14.4126 14.4126 16.8619 16.8619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 0.5137 ( 1514 PWs) bands (ev): -24.7203 -24.7203 -14.2797 -14.2797 -7.7019 -7.7019 -6.7214 -6.7214 -6.5164 -6.5164 -4.9791 -4.9791 2.9623 2.9623 3.3572 3.3572 3.8724 3.8724 8.1837 8.1837 8.4787 8.4787 13.9023 13.9023 15.4531 15.4531 15.7856 15.7856 16.6887 16.6887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 0.6781 ( 1517 PWs) bands (ev): -24.6966 -24.6966 -14.2251 -14.2251 -7.8268 -7.8268 -6.8648 -6.8648 -6.5768 -6.5768 -5.0470 -5.0470 2.9349 2.9349 3.8417 3.8417 3.9422 3.9422 7.6052 7.6052 8.3164 8.3164 14.1702 14.1702 15.9601 15.9601 16.2976 16.2976 16.6643 16.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 0.8425 ( 1520 PWs) bands (ev): -24.6898 -24.6898 -14.1968 -14.1968 -7.8877 -7.8877 -6.9582 -6.9582 -6.5597 -6.5597 -5.0554 -5.0554 2.9275 2.9275 3.8871 3.8871 4.1463 4.1463 7.4138 7.4138 8.2697 8.2697 14.2489 14.2489 16.1829 16.1829 16.2138 16.2138 16.4479 16.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 1.0068 ( 1518 PWs) bands (ev): -24.7010 -24.7010 -14.2402 -14.2402 -7.7940 -7.7940 -6.8112 -6.8112 -6.5843 -6.5843 -5.0382 -5.0382 2.9398 2.9398 3.7448 3.7448 3.8993 3.8993 7.7260 7.7260 8.3468 8.3468 14.1183 14.1183 15.8473 15.8473 16.2968 16.2968 16.7664 16.7664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 1.1712 ( 1514 PWs) bands (ev): -24.7283 -24.7283 -14.2860 -14.2860 -7.6817 -7.6817 -6.7314 -6.7314 -6.4608 -6.4608 -4.9471 -4.9471 2.9725 2.9725 3.2643 3.2643 3.8710 3.8710 8.3357 8.3357 8.5389 8.5389 13.8208 13.8208 15.1640 15.1640 15.6095 15.6095 16.6528 16.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211-0.3082 ( 1510 PWs) bands (ev): -24.7641 -24.7641 -14.2586 -14.2586 -7.6859 -7.6859 -6.7822 -6.7822 -6.3374 -6.3374 -4.7765 -4.7765 3.0066 3.0066 3.2981 3.2981 3.9005 3.9005 8.6807 8.6807 8.8675 8.8675 13.4926 13.4926 13.6452 13.6452 15.5726 15.5726 16.2360 16.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211-0.1438 ( 1511 PWs) bands (ev): -24.7942 -24.7942 -14.1803 -14.1803 -7.7718 -7.7718 -6.8313 -6.8313 -6.3672 -6.3672 -4.6157 -4.6157 3.0248 3.0248 3.8145 3.8145 3.9796 3.9796 8.8421 8.8421 8.9400 8.9400 12.3640 12.3640 13.5077 13.5077 15.0098 15.0098 16.6893 16.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 0.0205 ( 1519 PWs) bands (ev): -24.8039 -24.8039 -14.1458 -14.1458 -7.8097 -7.8097 -6.8644 -6.8644 -6.3822 -6.3822 -4.5619 -4.5619 3.0314 3.0314 3.9728 3.9728 4.1167 4.1167 8.8787 8.8787 8.9281 8.9281 12.0084 12.0084 13.4702 13.4702 14.6608 14.6608 17.0138 17.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 0.1849 ( 1507 PWs) bands (ev): -24.7881 -24.7881 -14.1997 -14.1997 -7.7502 -7.7502 -6.8165 -6.8165 -6.3571 -6.3571 -4.6490 -4.6490 3.0208 3.0208 3.6800 3.6800 3.9555 3.9555 8.8122 8.8122 8.9435 8.9435 12.5922 12.5922 13.5235 13.5235 15.1995 15.1995 16.4868 16.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3211 0.3493 ( 1503 PWs) bands (ev): -24.7551 -24.7551 -14.2730 -14.2730 -7.6726 -7.6726 -6.7718 -6.7718 -6.3476 -6.3476 -4.8226 -4.8226 3.0013 3.0013 3.2241 3.2241 3.8877 3.8877 8.6238 8.6238 8.7969 8.7969 13.6081 13.6081 13.9587 13.9587 15.5575 15.5575 16.3452 16.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-0.2055 ( 1517 PWs) bands (ev): -24.7131 -24.7131 -14.2828 -14.2828 -7.7055 -7.7055 -6.6791 -6.6791 -6.6165 -6.6165 -4.8989 -4.8989 2.7274 2.7274 3.5241 3.5241 3.7695 3.7695 7.5943 7.5943 8.7898 8.7898 14.4743 14.4743 15.6866 15.6866 16.3163 16.3164 16.7587 16.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-0.0411 ( 1506 PWs) bands (ev): -24.7052 -24.7052 -14.2335 -14.2335 -7.7891 -7.7891 -6.8083 -6.8083 -6.5946 -6.5946 -4.9376 -4.9376 2.6884 2.6884 3.5816 3.5816 4.1882 4.1882 7.1883 7.1883 8.7350 8.7350 14.6391 14.6391 16.0716 16.0716 16.2203 16.2203 16.5929 16.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851 0.1233 ( 1514 PWs) bands (ev): -24.7078 -24.7078 -14.2528 -14.2528 -7.7546 -7.7546 -6.7513 -6.7513 -6.6135 -6.6135 -4.9264 -4.9264 2.7019 2.7019 3.5660 3.5660 4.0212 4.0212 7.3298 7.3298 8.7537 8.7537 14.5865 14.5865 15.9126 15.9126 16.3183 16.3183 16.7744 16.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851 0.2877 ( 1514 PWs) bands (ev): -24.7211 -24.7211 -14.3103 -14.3103 -7.6687 -7.6687 -6.7103 -6.7103 -6.5033 -6.5033 -4.8495 -4.8495 2.7624 2.7624 3.3853 3.3853 3.6138 3.6138 7.9392 7.9392 8.8413 8.8413 14.3039 14.3039 15.4606 15.4606 15.9008 15.9008 16.7082 16.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851 0.4521 ( 1509 PWs) bands (ev): -24.7435 -24.7435 -14.3153 -14.3153 -7.6963 -7.6963 -6.7846 -6.7846 -6.3332 -6.3332 -4.6902 -4.6902 2.8761 2.8761 3.1769 3.1769 3.5887 3.5887 8.5913 8.5913 8.9881 8.9881 13.9193 13.9193 14.3950 14.3950 15.5347 15.5347 16.8440 16.8441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-1.0274 ( 1510 PWs) bands (ev): -24.7673 -24.7673 -14.2475 -14.2475 -7.8230 -7.8230 -6.8555 -6.8555 -6.3451 -6.3451 -4.5121 -4.5121 3.0162 3.0162 3.4554 3.4554 3.7041 3.7041 8.8780 8.8780 9.1039 9.1039 13.0637 13.0637 13.8855 13.8855 15.7861 15.7861 16.3489 16.3489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-0.8630 ( 1510 PWs) bands (ev): -24.7808 -24.7808 -14.1854 -14.1854 -7.9119 -7.9119 -6.9399 -6.9399 -6.3726 -6.3726 -4.4114 -4.4114 3.0672 3.0672 3.6244 3.6244 4.0249 4.0249 8.9942 8.9942 9.0501 9.0501 12.4365 12.4365 13.8683 13.8683 15.3343 15.3343 16.5046 16.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-0.6986 ( 1509 PWs) bands (ev): -24.7760 -24.7760 -14.2090 -14.2090 -7.8797 -7.8797 -6.9047 -6.9047 -6.3640 -6.3640 -4.4468 -4.4468 3.0505 3.0505 3.5812 3.5812 3.8754 3.8754 8.9436 8.9436 9.0897 9.0897 12.6540 12.6540 13.8734 13.8734 15.5755 15.5755 16.3779 16.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-0.5342 ( 1506 PWs) bands (ev): -24.7559 -24.7559 -14.2873 -14.2873 -7.7556 -7.7556 -6.8148 -6.8148 -6.3254 -6.3254 -4.5973 -4.5973 2.9583 2.9583 3.2684 3.2684 3.6231 3.6231 8.7755 8.7755 9.0670 9.0670 13.5932 13.5932 13.9589 13.9589 15.6596 15.6596 16.6784 16.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5851-0.3699 ( 1507 PWs) bands (ev): -24.7314 -24.7314 -14.3233 -14.3233 -7.6639 -7.6639 -6.7518 -6.7518 -6.3939 -6.3939 -4.7779 -4.7779 2.8079 2.8079 3.2232 3.2232 3.5825 3.5825 8.2975 8.2975 8.9076 8.9076 14.1051 14.1051 15.0457 15.0457 15.5542 15.5542 16.7674 16.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556-0.1027 ( 1511 PWs) bands (ev): -24.7299 -24.7299 -14.2786 -14.2786 -7.6555 -7.6555 -6.6259 -6.6259 -6.5246 -6.5246 -4.8516 -4.8516 2.3630 2.3630 3.3171 3.3171 4.1019 4.1019 7.2449 7.2449 8.9672 8.9672 15.2119 15.2119 15.8951 15.8951 16.1364 16.1364 16.3928 16.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556 0.0616 ( 1510 PWs) bands (ev): -24.7298 -24.7298 -14.2686 -14.2686 -7.6691 -7.6691 -6.6434 -6.6434 -6.5210 -6.5210 -4.8575 -4.8575 2.3539 2.3539 3.3246 3.3246 4.1927 4.1927 7.1715 7.1715 8.9664 8.9664 15.2369 15.2369 15.9459 15.9459 16.1778 16.1778 16.3388 16.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556 0.2260 ( 1511 PWs) bands (ev): -24.7310 -24.7310 -14.3240 -14.3240 -7.6084 -7.6084 -6.6170 -6.6170 -6.4607 -6.4607 -4.8086 -4.8086 2.4138 2.4138 3.2733 3.2733 3.6966 3.6966 7.6465 7.6465 8.9725 8.9725 14.9785 14.9785 15.6691 15.6691 15.8836 15.8836 16.6437 16.6437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556 0.3904 ( 1516 PWs) bands (ev): -24.7361 -24.7361 -14.3608 -14.3608 -7.6337 -7.6337 -6.7021 -6.7021 -6.3032 -6.3032 -4.6783 -4.6783 2.5320 2.5320 3.1417 3.1417 3.3945 3.3945 8.3473 8.3473 9.0040 9.0040 14.4820 14.4820 15.1264 15.1264 15.6000 15.6000 16.7694 16.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556 0.5548 ( 1509 PWs) bands (ev): -24.7459 -24.7459 -14.3193 -14.3193 -7.7743 -7.7743 -6.8134 -6.8134 -6.3070 -6.3070 -4.5009 -4.5009 2.7604 2.7604 3.2003 3.2003 3.4841 3.4841 8.7168 8.7168 9.1095 9.1095 14.0260 14.0260 14.4048 14.4048 15.7221 15.7221 16.9265 16.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556-0.9246 ( 1508 PWs) bands (ev): -24.7548 -24.7548 -14.2442 -14.2442 -7.9083 -7.9083 -6.9658 -6.9658 -6.3583 -6.3583 -4.3652 -4.3652 2.9281 2.9281 3.3363 3.3363 3.8583 3.8583 8.7907 8.7907 9.1120 9.1120 13.3221 13.3221 14.4163 14.4163 15.9104 15.9104 16.3261 16.3261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556-0.7603 ( 1509 PWs) bands (ev): -24.7560 -24.7560 -14.2323 -14.2323 -7.9264 -7.9264 -6.9914 -6.9914 -6.3638 -6.3638 -4.3479 -4.3479 2.9455 2.9455 3.3516 3.3516 3.9334 3.9334 8.7980 8.7980 9.1003 9.1003 13.2302 13.2302 14.4247 14.4247 15.9046 15.9046 16.2291 16.2291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556-0.5959 ( 1512 PWs) bands (ev): -24.7485 -24.7485 -14.2999 -14.2999 -7.8137 -7.8137 -6.8512 -6.8512 -6.3228 -6.3228 -4.4594 -4.4594 2.8174 2.8174 3.2438 3.2438 3.5587 3.5587 8.7468 8.7468 9.1258 9.1258 13.8205 13.8205 14.3872 14.3872 15.7808 15.7808 16.8301 16.8302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556-0.4315 ( 1519 PWs) bands (ev): -24.7383 -24.7383 -14.3579 -14.3579 -7.6617 -7.6617 -6.7256 -6.7256 -6.2883 -6.2883 -4.6353 -4.6353 2.5784 2.5784 3.1268 3.1268 3.3910 3.3910 8.4873 8.4873 9.0243 9.0243 14.3875 14.3875 14.8946 14.8946 15.6085 15.6085 16.7961 16.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4556-0.2671 ( 1515 PWs) bands (ev): -24.7318 -24.7318 -14.3388 -14.3388 -7.6015 -7.6015 -6.6357 -6.6357 -6.4145 -6.4145 -4.7839 -4.7839 2.4371 2.4371 3.2483 3.2483 3.5703 3.5703 7.8214 7.8214 8.9761 8.9761 14.8534 14.8534 15.6096 15.6096 15.7557 15.7557 16.6883 16.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3262 0.0000 ( 1520 PWs) bands (ev): -24.7606 -24.7606 -14.2705 -14.2705 -7.5701 -7.5701 -6.5393 -6.5393 -6.3532 -6.3532 -4.8727 -4.8727 2.0817 2.0817 3.2525 3.2525 4.2481 4.2481 7.3003 7.3003 8.8957 8.8957 15.2006 15.2006 15.3543 15.3543 16.1385 16.1385 16.2426 16.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3262 0.1644 ( 1524 PWs) bands (ev): -24.7559 -24.7559 -14.3094 -14.3094 -7.5347 -7.5347 -6.5125 -6.5125 -6.3463 -6.3463 -4.8540 -4.8540 2.1228 2.1228 3.2256 3.2256 3.8992 3.8992 7.5702 7.5702 8.8635 8.8635 15.2180 15.2180 15.6274 15.6274 15.9331 15.9331 16.1003 16.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3262 0.3288 ( 1523 PWs) bands (ev): -24.7458 -24.7458 -14.3695 -14.3695 -7.5337 -7.5337 -6.5686 -6.5686 -6.2642 -6.2642 -4.7677 -4.7677 2.2363 2.2363 3.1463 3.1463 3.4098 3.4098 8.1601 8.1601 8.8181 8.8181 14.9659 14.9659 15.2953 15.2953 15.9803 15.9803 16.3882 16.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3262 0.4931 ( 1521 PWs) bands (ev): -24.7375 -24.7375 -14.3646 -14.3646 -7.6507 -7.6507 -6.7140 -6.7140 -6.2826 -6.2826 -4.6091 -4.6091 2.4591 2.4591 3.1260 3.1260 3.3725 3.3725 8.4025 8.4025 8.9975 8.9975 14.6977 14.6977 14.9961 14.9961 15.8971 15.8971 16.6933 16.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3262 0.6575 ( 1517 PWs) bands (ev): -24.7342 -24.7342 -14.2954 -14.2954 -7.8092 -7.8092 -6.9224 -6.9224 -6.3838 -6.3838 -4.4518 -4.4518 2.7151 2.7151 3.2668 3.2668 3.6743 3.6743 8.3391 8.3391 9.0993 9.0993 14.4786 14.4786 14.8083 14.8083 15.9197 15.9197 16.8128 16.8128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3262-0.8219 ( 1520 PWs) bands (ev): -24.7337 -24.7337 -14.2522 -14.2522 -7.8846 -7.8846 -7.0386 -7.0386 -6.4220 -6.4220 -4.3859 -4.3859 2.8058 2.8058 3.3205 3.3205 3.9386 3.9386 8.3028 8.3028 9.0724 9.0724 14.2313 14.2313 14.8773 14.8773 15.9534 15.9534 16.5111 16.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967 0.1027 ( 1525 PWs) bands (ev): -24.7870 -24.7870 -14.2646 -14.2646 -7.4821 -7.4821 -6.4199 -6.4199 -6.2599 -6.2599 -4.9669 -4.9669 2.0458 2.0458 3.3889 3.3889 4.0767 4.0767 7.7240 7.7240 8.6438 8.6438 14.2110 14.2110 14.9291 14.9291 15.5948 15.5948 16.0991 16.0991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967 0.2671 ( 1517 PWs) bands (ev): -24.7683 -24.7683 -14.3327 -14.3327 -7.4596 -7.4596 -6.4157 -6.4157 -6.2519 -6.2519 -4.9422 -4.9422 2.1376 2.1376 3.3050 3.3050 3.5581 3.5581 8.1114 8.1114 8.5791 8.5791 14.7190 14.7190 15.0425 15.0425 15.6261 15.6261 16.4164 16.4164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967 0.4315 ( 1519 PWs) bands (ev): -24.7437 -24.7437 -14.3654 -14.3654 -7.5308 -7.5308 -6.5549 -6.5549 -6.2886 -6.2886 -4.8327 -4.8327 2.3241 2.3241 3.1508 3.1508 3.4435 3.4435 8.1061 8.1061 8.8673 8.8673 14.7102 14.7102 15.3865 15.3865 15.5847 15.5847 16.7120 16.7124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967 0.5959 ( 1513 PWs) bands (ev): -24.7243 -24.7243 -14.3196 -14.3196 -7.6864 -7.6864 -6.7750 -6.7750 -6.4566 -6.4566 -4.6740 -4.6740 2.5997 2.5997 3.3477 3.3477 3.5600 3.5600 7.9064 7.9064 9.0047 9.0047 14.8014 14.8014 15.5519 15.5519 15.7148 15.7148 16.8352 16.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967 0.7603 ( 1517 PWs) bands (ev): -24.7151 -24.7151 -14.2578 -14.2578 -7.8201 -7.8201 -6.9637 -6.9637 -6.5572 -6.5572 -4.5664 -4.5664 2.7544 2.7544 3.4791 3.4791 3.8911 3.8911 7.7868 7.7868 8.9334 8.9334 14.9470 14.9470 15.4732 15.4732 15.8032 15.8032 16.8334 16.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967-0.7192 ( 1515 PWs) bands (ev): -24.7164 -24.7164 -14.2689 -14.2689 -7.7972 -7.7972 -6.9324 -6.9324 -6.5431 -6.5431 -4.5833 -4.5833 2.7325 2.7325 3.4644 3.4644 3.8213 3.8213 7.8048 7.8048 8.9506 8.9506 14.9234 14.9234 15.4953 15.4953 15.7898 15.7898 16.9207 16.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967-0.5548 ( 1512 PWs) bands (ev): -24.7283 -24.7283 -14.3365 -14.3365 -7.6441 -7.6441 -6.7148 -6.7148 -6.4145 -6.4145 -4.7130 -4.7130 2.5347 2.5347 3.2789 3.2789 3.5082 3.5082 7.9530 7.9530 9.0032 9.0032 14.7567 14.7567 15.5441 15.5441 15.6829 15.6829 16.7644 16.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967-0.3904 ( 1521 PWs) bands (ev): -24.7497 -24.7497 -14.3647 -14.3647 -7.5027 -7.5027 -6.5111 -6.5111 -6.2622 -6.2622 -4.8680 -4.8680 2.2648 2.2648 3.1615 3.1615 3.4416 3.4416 8.1495 8.1495 8.7800 8.7800 14.7395 14.7395 15.2807 15.2807 15.5679 15.5679 16.7373 16.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967-0.2260 ( 1517 PWs) bands (ev): -24.7740 -24.7740 -14.3153 -14.3153 -7.4591 -7.4591 -6.4018 -6.4018 -6.2598 -6.2598 -4.9550 -4.9550 2.1077 2.1077 3.3396 3.3396 3.6713 3.6713 8.0166 8.0166 8.5806 8.5806 14.5812 14.5812 15.0661 15.0661 15.7013 15.7013 16.1720 16.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1967-0.0616 ( 1526 PWs) bands (ev): -24.7894 -24.7894 -14.2538 -14.2538 -7.4902 -7.4902 -6.4303 -6.4303 -6.2563 -6.2563 -4.9666 -4.9666 2.0350 2.0350 3.3965 3.3965 4.1711 4.1711 7.6649 7.6649 8.6592 8.6592 14.1420 14.1420 14.8286 14.8286 15.5320 15.5320 16.2448 16.2449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009 0.3082 ( 1518 PWs) bands (ev): -24.7565 -24.7565 -14.3524 -14.3524 -7.4590 -7.4590 -6.3871 -6.3871 -6.2540 -6.2540 -5.1847 -5.1847 2.6526 2.6526 3.1745 3.1745 3.4607 3.4607 8.4089 8.4089 8.7909 8.7909 13.6344 13.6344 14.6756 14.6756 15.4568 15.4568 16.7118 16.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009 0.4726 ( 1514 PWs) bands (ev): -24.7369 -24.7369 -14.3678 -14.3678 -7.5042 -7.5042 -6.4525 -6.4525 -6.3213 -6.3213 -5.1508 -5.1508 2.7790 2.7790 3.0962 3.0962 3.4236 3.4236 8.3334 8.3334 8.8455 8.8455 13.6258 13.6258 15.0309 15.0309 15.7390 15.7390 16.5170 16.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009 0.6370 ( 1519 PWs) bands (ev): -24.7237 -24.7237 -14.3114 -14.3114 -7.6367 -7.6367 -6.6320 -6.6320 -6.4760 -6.4760 -5.0300 -5.0300 2.9299 2.9299 3.3004 3.3004 3.6648 3.6648 8.2154 8.2154 8.6071 8.6071 13.8215 13.8215 15.3121 15.3121 15.8848 15.8848 16.5865 16.5865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009 0.8014 ( 1511 PWs) bands (ev): -24.7189 -24.7189 -14.2633 -14.2633 -7.7359 -7.7359 -6.7644 -6.7644 -6.5335 -6.5335 -4.9546 -4.9546 2.9755 2.9755 3.3787 3.3787 3.9886 3.9886 8.1732 8.1732 8.4124 8.4124 13.9384 13.9384 15.5794 15.5794 15.6580 15.6580 16.6434 16.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009 0.9657 ( 1519 PWs) bands (ev): -24.7217 -24.7217 -14.2944 -14.2944 -7.6718 -7.6718 -6.6811 -6.6811 -6.4992 -6.4992 -5.0020 -5.0020 2.9487 2.9487 3.3342 3.3342 3.7728 3.7728 8.1966 8.1966 8.5377 8.5377 13.8668 13.8668 15.3845 15.3845 15.8428 15.8428 16.6481 16.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009-0.5137 ( 1514 PWs) bands (ev): -24.7328 -24.7328 -14.3586 -14.3586 -7.5318 -7.5318 -6.4867 -6.4867 -6.3646 -6.3646 -5.1240 -5.1240 2.8278 2.8278 3.1358 3.1358 3.4497 3.4497 8.3004 8.3004 8.8068 8.8068 13.6654 13.6654 15.0942 15.0942 15.8265 15.8265 16.4952 16.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009-0.3493 ( 1515 PWs) bands (ev): -24.7514 -24.7514 -14.3640 -14.3640 -7.4599 -7.4599 -6.3919 -6.3919 -6.2521 -6.2521 -5.1887 -5.1887 2.6707 2.6707 3.1232 3.1232 3.4268 3.4268 8.4091 8.4091 8.8252 8.8252 13.6093 13.6093 14.8068 14.8068 15.4732 15.4732 16.6592 16.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009-0.1849 ( 1519 PWs) bands (ev): -24.7708 -24.7708 -14.3001 -14.3001 -7.4894 -7.4894 -6.4327 -6.4327 -6.2789 -6.2789 -5.1385 -5.1385 2.6172 2.6172 3.3120 3.3120 3.7434 3.7434 8.2686 8.2686 8.7515 8.7515 13.7253 13.7253 14.1877 14.1877 15.5811 15.5811 16.2134 16.2134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009-0.0205 ( 1517 PWs) bands (ev): -24.7806 -24.7806 -14.2499 -14.2499 -7.5381 -7.5381 -6.5138 -6.5138 -6.2881 -6.2881 -5.0850 -5.0850 2.5946 2.5946 3.3705 3.3705 4.1231 4.1231 8.0810 8.0810 8.7767 8.7767 13.7761 13.7761 13.8007 13.8007 15.2414 15.2414 16.2127 16.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1009 0.1438 ( 1515 PWs) bands (ev): -24.7745 -24.7745 -14.2822 -14.2822 -7.5053 -7.5053 -6.4601 -6.4601 -6.2833 -6.2833 -5.1198 -5.1198 2.6086 2.6086 3.3363 3.3363 3.8724 3.8724 8.2020 8.2020 8.7582 8.7582 13.7453 13.7453 14.0460 14.0460 15.5473 15.5473 16.0967 16.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0285 0.4110 ( 1509 PWs) bands (ev): -24.7440 -24.7440 -14.3319 -14.3319 -7.5391 -7.5391 -6.5147 -6.5147 -6.3306 -6.3306 -5.1416 -5.1416 2.9032 2.9032 3.1263 3.1263 3.6265 3.6265 8.3926 8.3926 8.7756 8.7756 13.4977 13.4977 14.8262 14.8262 15.5316 15.5316 16.5501 16.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0285 0.5753 ( 1515 PWs) bands (ev): -24.7179 -24.7179 -14.3041 -14.3041 -7.6379 -7.6379 -6.5947 -6.5947 -6.4690 -6.4690 -5.1819 -5.1819 2.9616 2.9616 3.4033 3.4033 3.6707 3.6707 8.1873 8.1873 8.3907 8.3907 13.7361 13.7361 15.4196 15.4196 16.2993 16.2993 16.4910 16.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0285 0.7397 ( 1516 PWs) bands (ev): -24.7037 -24.7037 -14.2448 -14.2448 -7.7723 -7.7723 -6.7918 -6.7918 -6.5051 -6.5051 -5.1451 -5.1451 2.9798 2.9798 3.6318 3.6318 3.9797 3.9797 7.9537 7.9537 8.1380 8.1380 13.9251 13.9251 15.8199 15.8199 16.2219 16.2219 16.6994 16.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0285-0.2466 ( 1514 PWs) bands (ev): -24.7740 -24.7740 -14.2814 -14.2814 -7.5500 -7.5500 -6.5643 -6.5643 -6.3052 -6.3052 -5.0024 -5.0024 2.8597 2.8597 3.4022 3.4022 3.6870 3.6870 8.5631 8.5631 8.8249 8.8249 13.4183 13.4183 13.6905 13.6905 15.5677 15.5677 16.2428 16.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0285-0.0822 ( 1520 PWs) bands (ev): -24.7945 -24.7945 -14.2105 -14.2105 -7.6099 -7.6099 -6.6594 -6.6594 -6.3339 -6.3339 -4.8814 -4.8814 2.8463 2.8463 3.6480 3.6480 4.0241 4.0241 8.5555 8.5555 8.7872 8.7872 12.8492 12.8492 13.4765 13.4765 15.0357 15.0357 16.4421 16.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 0.5137 ( 1514 PWs) bands (ev): -24.7203 -24.7203 -14.2797 -14.2797 -7.7019 -7.7019 -6.7214 -6.7214 -6.5164 -6.5164 -4.9791 -4.9791 2.9623 2.9623 3.3572 3.3572 3.8724 3.8724 8.1837 8.1837 8.4787 8.4787 13.9023 13.9023 15.4531 15.4531 15.7856 15.7856 16.6886 16.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 0.6781 ( 1517 PWs) bands (ev): -24.6966 -24.6966 -14.2251 -14.2251 -7.8268 -7.8268 -6.8648 -6.8648 -6.5768 -6.5768 -5.0470 -5.0470 2.9349 2.9349 3.8417 3.8417 3.9422 3.9422 7.6052 7.6052 8.3164 8.3164 14.1702 14.1702 15.9601 15.9601 16.2976 16.2976 16.6643 16.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 0.8425 ( 1520 PWs) bands (ev): -24.6898 -24.6898 -14.1968 -14.1968 -7.8877 -7.8877 -6.9582 -6.9582 -6.5597 -6.5597 -5.0554 -5.0554 2.9275 2.9275 3.8871 3.8871 4.1463 4.1463 7.4138 7.4138 8.2697 8.2697 14.2489 14.2489 16.1829 16.1829 16.2138 16.2138 16.4479 16.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 1.0068 ( 1518 PWs) bands (ev): -24.7010 -24.7010 -14.2402 -14.2402 -7.7940 -7.7940 -6.8112 -6.8112 -6.5843 -6.5843 -5.0382 -5.0382 2.9398 2.9398 3.7448 3.7448 3.8993 3.8993 7.7260 7.7260 8.3468 8.3468 14.1183 14.1183 15.8473 15.8473 16.2968 16.2968 16.7664 16.7664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 1.1712 ( 1514 PWs) bands (ev): -24.7283 -24.7283 -14.2860 -14.2860 -7.6817 -7.6817 -6.7314 -6.7314 -6.4608 -6.4608 -4.9471 -4.9471 2.9725 2.9725 3.2643 3.2643 3.8710 3.8710 8.3357 8.3357 8.5389 8.5389 13.8208 13.8208 15.1640 15.1640 15.6095 15.6095 16.6528 16.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580-0.3082 ( 1510 PWs) bands (ev): -24.7641 -24.7641 -14.2586 -14.2586 -7.6859 -7.6859 -6.7822 -6.7822 -6.3374 -6.3374 -4.7765 -4.7765 3.0066 3.0066 3.2981 3.2981 3.9005 3.9005 8.6807 8.6807 8.8675 8.8675 13.4926 13.4926 13.6452 13.6452 15.5726 15.5726 16.2360 16.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580-0.1438 ( 1511 PWs) bands (ev): -24.7942 -24.7942 -14.1803 -14.1803 -7.7718 -7.7718 -6.8313 -6.8313 -6.3672 -6.3672 -4.6157 -4.6157 3.0248 3.0248 3.8145 3.8145 3.9796 3.9796 8.8421 8.8421 8.9400 8.9400 12.3640 12.3640 13.5077 13.5077 15.0098 15.0098 16.6894 16.6895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 0.0205 ( 1519 PWs) bands (ev): -24.8039 -24.8039 -14.1458 -14.1458 -7.8097 -7.8097 -6.8644 -6.8644 -6.3822 -6.3822 -4.5619 -4.5619 3.0314 3.0314 3.9728 3.9728 4.1167 4.1167 8.8787 8.8787 8.9281 8.9281 12.0084 12.0084 13.4702 13.4703 14.6608 14.6608 17.0138 17.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 0.1849 ( 1507 PWs) bands (ev): -24.7881 -24.7881 -14.1997 -14.1997 -7.7502 -7.7502 -6.8165 -6.8165 -6.3571 -6.3571 -4.6490 -4.6490 3.0208 3.0208 3.6800 3.6800 3.9555 3.9555 8.8122 8.8122 8.9435 8.9435 12.5922 12.5922 13.5235 13.5235 15.1995 15.1995 16.4868 16.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1580 0.3493 ( 1503 PWs) bands (ev): -24.7551 -24.7551 -14.2730 -14.2730 -7.6726 -7.6726 -6.7718 -6.7718 -6.3476 -6.3476 -4.8226 -4.8226 3.0013 3.0013 3.2241 3.2241 3.8877 3.8877 8.6238 8.6238 8.7969 8.7969 13.6081 13.6081 13.9587 13.9587 15.5575 15.5575 16.3452 16.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 0.6164 ( 1517 PWs) bands (ev): -24.6992 -24.6992 -14.2262 -14.2262 -7.8459 -7.8459 -6.8712 -6.8712 -6.6998 -6.6998 -4.8057 -4.8057 2.8378 2.8378 3.7722 3.7722 3.9645 3.9645 7.4631 7.4631 8.6280 8.6280 14.6151 14.6151 15.8884 15.8884 16.4322 16.4322 16.6640 16.6640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 0.7808 ( 1509 PWs) bands (ev): -24.6856 -24.6856 -14.1785 -14.1785 -7.9383 -7.9383 -7.0042 -7.0042 -6.6899 -6.6899 -4.8529 -4.8529 2.8020 2.8020 3.9650 3.9650 4.2217 4.2217 7.0330 7.0330 8.5512 8.5512 14.7842 14.7842 16.1797 16.1797 16.2547 16.2547 16.6828 16.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 0.9452 ( 1515 PWs) bands (ev): -24.6902 -24.6902 -14.1973 -14.1973 -7.9015 -7.9015 -6.9434 -6.9434 -6.7070 -6.7070 -4.8384 -4.8384 2.8143 2.8143 3.9519 3.9519 4.0630 4.0630 7.1818 7.1818 8.5776 8.5776 14.7285 14.7285 16.0669 16.0669 16.4361 16.4361 16.6457 16.6457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 1.1096 ( 1516 PWs) bands (ev): -24.7123 -24.7123 -14.2521 -14.2521 -7.7966 -7.7966 -6.8811 -6.8811 -6.5925 -6.5925 -4.7510 -4.7510 2.8710 2.8710 3.4989 3.4989 3.9560 3.9560 7.8376 7.8376 8.6976 8.6976 14.4474 14.4474 15.7124 15.7124 15.7468 15.7468 16.7403 16.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 1.2740 ( 1511 PWs) bands (ev): -24.7468 -24.7468 -14.2530 -14.2530 -7.7974 -7.7974 -6.9382 -6.9382 -6.3813 -6.3813 -4.5853 -4.5853 2.9720 2.9720 3.2628 3.2628 3.9761 3.9761 8.6103 8.6103 8.8667 8.8667 13.8940 13.8940 14.0691 14.0691 15.6570 15.6570 16.3288 16.3288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874-0.2055 ( 1512 PWs) bands (ev): -24.7814 -24.7814 -14.1822 -14.1822 -7.9161 -7.9161 -6.9449 -6.9449 -6.3735 -6.3735 -4.4068 -4.4068 3.0693 3.0693 3.6292 3.6292 4.0466 4.0466 9.0091 9.0091 9.0358 9.0358 12.4087 12.4087 13.8673 13.8673 15.2999 15.2999 16.5231 16.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874-0.0411 ( 1518 PWs) bands (ev): -24.8002 -24.8002 -14.1192 -14.1192 -8.0034 -8.0034 -6.9747 -6.9747 -6.4080 -6.4080 -4.3072 -4.3072 3.1086 3.1086 4.0549 4.0549 4.1328 4.1328 9.0860 9.0860 9.1127 9.1127 11.6872 11.6872 13.7813 13.7813 14.6947 14.6947 16.9780 16.9781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 0.1233 ( 1506 PWs) bands (ev): -24.7936 -24.7936 -14.1431 -14.1431 -7.9718 -7.9718 -6.9593 -6.9593 -6.3960 -6.3960 -4.3422 -4.3422 3.0953 3.0953 3.8983 3.8983 4.0881 4.0881 9.0630 9.0630 9.0930 9.0930 11.9343 11.9343 13.8176 13.8176 14.9255 14.9255 17.0590 17.0590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 0.2877 ( 1511 PWs) bands (ev): -24.7651 -24.7651 -14.2232 -14.2232 -7.8510 -7.8510 -6.9414 -6.9414 -6.3579 -6.3579 -4.4918 -4.4918 3.0295 3.0295 3.3814 3.3814 4.0067 4.0067 8.8750 8.8750 8.9509 8.9509 13.0763 13.0763 13.9420 13.9420 15.6295 15.6295 16.2013 16.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2874 0.4521 ( 1517 PWs) bands (ev): -24.7286 -24.7286 -14.2630 -14.2630 -7.7767 -7.7767 -6.9181 -6.9181 -6.4643 -6.4643 -4.6753 -4.6753 2.9143 2.9143 3.3092 3.3092 3.9593 3.9593 8.2442 8.2442 8.7798 8.7798 14.2492 14.2492 14.8103 14.8103 15.6356 15.6356 16.5968 16.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187-0.1027 ( 1510 PWs) bands (ev): -24.6933 -24.6933 -14.2040 -14.2040 -7.8859 -7.8859 -6.9163 -6.9163 -6.7635 -6.7635 -4.7007 -4.7007 2.6344 2.6344 3.8260 3.8260 4.1631 4.1631 6.9343 6.9343 8.8397 8.8397 15.3924 15.3924 16.1190 16.1190 16.3958 16.3958 16.9584 16.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187 0.0616 ( 1507 PWs) bands (ev): -24.6914 -24.6914 -14.1945 -14.1945 -7.9022 -7.9022 -6.9429 -6.9429 -6.7566 -6.7566 -4.7090 -4.7090 2.6257 2.6257 3.8307 3.8307 4.2503 4.2503 6.8534 6.8534 8.8297 8.8297 15.4250 15.4250 16.1774 16.1774 16.2978 16.2978 16.9567 16.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187 0.2260 ( 1520 PWs) bands (ev): -24.7046 -24.7046 -14.2460 -14.2460 -7.8207 -7.8207 -6.8903 -6.8903 -6.6807 -6.6807 -4.6462 -4.6462 2.6837 2.6837 3.7182 3.7182 3.8431 3.8431 7.3853 7.3853 8.8959 8.8959 15.1710 15.1710 15.8846 15.8846 16.3256 16.3256 16.8950 16.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187 0.3904 ( 1511 PWs) bands (ev): -24.7309 -24.7309 -14.2748 -14.2748 -7.8137 -7.8137 -6.9609 -6.9609 -6.4268 -6.4268 -4.5024 -4.5024 2.7958 2.7958 3.3037 3.3037 3.8242 3.8242 8.2462 8.2462 9.0132 9.0132 14.5451 14.5451 14.7201 14.7201 15.7656 15.7656 16.7677 16.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187 0.5548 ( 1509 PWs) bands (ev): -24.7625 -24.7625 -14.2255 -14.2255 -7.9488 -7.9488 -6.9655 -6.9655 -6.3613 -6.3613 -4.3207 -4.3207 2.9712 2.9712 3.4215 3.4215 3.8768 3.8768 8.9135 8.9135 9.1439 9.1439 12.9594 12.9594 14.3658 14.3658 15.9171 15.9171 16.2545 16.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187-0.9246 ( 1507 PWs) bands (ev): -24.7857 -24.7857 -14.1465 -14.1465 -8.0834 -8.0834 -6.9974 -6.9974 -6.4034 -6.4034 -4.1860 -4.1860 3.0755 3.0755 3.8818 3.8818 3.9867 3.9867 9.1483 9.1483 9.2217 9.2217 11.9443 11.9443 14.2785 14.2785 15.1995 15.1995 16.9925 16.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187-0.7603 ( 1503 PWs) bands (ev): -24.7886 -24.7886 -14.1343 -14.1343 -8.1010 -8.1010 -7.0076 -7.0076 -6.4090 -6.4090 -4.1690 -4.1690 3.0865 3.0865 3.9259 3.9259 4.0415 4.0415 9.1720 9.1720 9.2220 9.2220 11.8234 11.8234 14.2689 14.2689 15.0712 15.0712 17.1592 17.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187-0.5959 ( 1515 PWs) bands (ev): -24.7697 -24.7697 -14.2046 -14.2046 -7.9888 -7.9888 -6.9682 -6.9682 -6.3712 -6.3712 -4.2792 -4.2792 3.0073 3.0073 3.5353 3.5353 3.8979 3.8979 9.0049 9.0049 9.1733 9.1733 12.6347 12.6347 14.3313 14.3313 15.7741 15.7741 16.3598 16.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187-0.4315 ( 1512 PWs) bands (ev): -24.7388 -24.7388 -14.2697 -14.2697 -7.8379 -7.8379 -6.9661 -6.9661 -6.3888 -6.3888 -4.4575 -4.4575 2.8357 2.8357 3.2767 3.2767 3.8316 3.8316 8.4519 8.4519 9.0460 9.0460 14.1330 14.1330 14.5823 14.5823 15.7915 15.7915 16.6347 16.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6187-0.2671 ( 1518 PWs) bands (ev): -24.7101 -24.7101 -14.2590 -14.2590 -7.8048 -7.8048 -6.9112 -6.9112 -6.6127 -6.6127 -4.6173 -4.6173 2.7067 2.7067 3.5870 3.5870 3.8265 3.8265 7.5878 7.5878 8.9219 8.9219 15.0544 15.0544 15.8143 15.8143 15.9470 15.9470 16.9267 16.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4892-0.0000 ( 1504 PWs) bands (ev): -24.7061 -24.7061 -14.2262 -14.2262 -7.8075 -7.8075 -6.8129 -6.8129 -6.7009 -6.7009 -4.7134 -4.7134 2.4446 2.4446 3.5678 3.5678 4.3019 4.3019 6.8479 6.8479 8.9765 8.9765 15.9433 15.9433 16.1193 16.1193 16.2489 16.2489 16.7615 16.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4892 0.1644 ( 1517 PWs) bands (ev): -24.7106 -24.7106 -14.2620 -14.2620 -7.7567 -7.7567 -6.7570 -6.7570 -6.6898 -6.6898 -4.6805 -4.6805 2.4833 2.4833 3.5424 3.5424 3.9662 3.9662 7.1646 7.1646 8.9988 8.9988 15.6808 15.6808 16.0495 16.0495 16.3365 16.3365 16.8882 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4892 0.3288 ( 1513 PWs) bands (ev): -24.7245 -24.7245 -14.3124 -14.3124 -7.7296 -7.7296 -6.8430 -6.8430 -6.4474 -6.4474 -4.5686 -4.5686 2.5858 2.5858 3.3491 3.3491 3.5826 3.5826 7.9403 7.9403 9.0580 9.0580 15.0370 15.0370 15.3325 15.3325 15.9230 15.9230 16.8973 16.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4892 0.4931 ( 1516 PWs) bands (ev): -24.7458 -24.7458 -14.2951 -14.2951 -7.8472 -7.8472 -6.8864 -6.8864 -6.3325 -6.3325 -4.3950 -4.3950 2.7702 2.7702 3.2512 3.2512 3.5928 3.5928 8.6944 8.6944 9.1450 9.1450 13.8766 13.8766 14.6101 14.6101 15.9608 15.9608 16.6990 16.6990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4892 0.6575 ( 1508 PWs) bands (ev): -24.7662 -24.7662 -14.2174 -14.2174 -8.0093 -8.0093 -6.9536 -6.9536 -6.3687 -6.3687 -4.2342 -4.2342 2.9628 2.9628 3.5399 3.5399 3.7692 3.7692 9.0177 9.0177 9.2248 9.2248 12.7210 12.7210 14.5379 14.5379 16.0314 16.0314 16.3329 16.3329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4892-0.8219 ( 1510 PWs) bands (ev): -24.7748 -24.7748 -14.1717 -14.1717 -8.0800 -8.0800 -7.0166 -7.0166 -6.3875 -6.3875 -4.1685 -4.1685 3.0233 3.0233 3.6319 3.6319 4.0251 4.0251 9.0992 9.0992 9.2127 9.2127 12.2823 12.2823 14.5441 14.5441 15.5323 15.5323 16.5792 16.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598 0.1027 ( 1511 PWs) bands (ev): -24.7299 -24.7299 -14.2786 -14.2786 -7.6555 -7.6555 -6.6259 -6.6259 -6.5246 -6.5246 -4.8516 -4.8516 2.3630 2.3630 3.3171 3.3171 4.1019 4.1019 7.2449 7.2449 8.9672 8.9672 15.2119 15.2119 15.8951 15.8951 16.1364 16.1364 16.3928 16.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598 0.2671 ( 1515 PWs) bands (ev): -24.7318 -24.7318 -14.3388 -14.3388 -7.6015 -7.6015 -6.6357 -6.6357 -6.4145 -6.4145 -4.7839 -4.7839 2.4371 2.4371 3.2483 3.2483 3.5703 3.5703 7.8214 7.8214 8.9761 8.9761 14.8534 14.8534 15.6096 15.6096 15.7557 15.7557 16.6883 16.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598 0.4315 ( 1519 PWs) bands (ev): -24.7383 -24.7383 -14.3579 -14.3579 -7.6617 -7.6617 -6.7256 -6.7256 -6.2883 -6.2883 -4.6353 -4.6353 2.5784 2.5784 3.1268 3.1268 3.3910 3.3910 8.4873 8.4873 9.0243 9.0243 14.3875 14.3875 14.8946 14.8946 15.6085 15.6085 16.7961 16.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598 0.5959 ( 1512 PWs) bands (ev): -24.7485 -24.7485 -14.2999 -14.2999 -7.8137 -7.8137 -6.8512 -6.8512 -6.3228 -6.3228 -4.4594 -4.4594 2.8174 2.8174 3.2438 3.2438 3.5587 3.5587 8.7468 8.7468 9.1258 9.1258 13.8205 13.8205 14.3872 14.3872 15.7808 15.7808 16.8297 16.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598 0.7603 ( 1509 PWs) bands (ev): -24.7560 -24.7560 -14.2323 -14.2323 -7.9264 -7.9264 -6.9914 -6.9914 -6.3638 -6.3638 -4.3479 -4.3479 2.9455 2.9455 3.3516 3.3516 3.9334 3.9334 8.7980 8.7980 9.1003 9.1003 13.2302 13.2302 14.4247 14.4247 15.9046 15.9046 16.2291 16.2291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598-0.7192 ( 1508 PWs) bands (ev): -24.7548 -24.7548 -14.2442 -14.2442 -7.9083 -7.9083 -6.9658 -6.9658 -6.3583 -6.3583 -4.3652 -4.3652 2.9281 2.9281 3.3363 3.3363 3.8583 3.8583 8.7907 8.7907 9.1120 9.1120 13.3221 13.3221 14.4163 14.4163 15.9104 15.9104 16.3261 16.3261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598-0.5548 ( 1509 PWs) bands (ev): -24.7459 -24.7459 -14.3193 -14.3193 -7.7743 -7.7743 -6.8134 -6.8134 -6.3070 -6.3070 -4.5009 -4.5009 2.7604 2.7604 3.2003 3.2003 3.4841 3.4841 8.7168 8.7168 9.1095 9.1095 14.0260 14.0260 14.4048 14.4048 15.7221 15.7221 16.9265 16.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598-0.3904 ( 1516 PWs) bands (ev): -24.7361 -24.7361 -14.3608 -14.3608 -7.6337 -7.6337 -6.7021 -6.7021 -6.3032 -6.3032 -4.6783 -4.6783 2.5320 2.5320 3.1417 3.1417 3.3945 3.3945 8.3473 8.3473 9.0040 9.0040 14.4820 14.4820 15.1264 15.1264 15.6000 15.6000 16.7693 16.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598-0.2260 ( 1511 PWs) bands (ev): -24.7310 -24.7310 -14.3240 -14.3240 -7.6084 -7.6084 -6.6170 -6.6170 -6.4607 -6.4607 -4.8086 -4.8086 2.4138 2.4138 3.2733 3.2733 3.6966 3.6966 7.6465 7.6465 8.9725 8.9725 14.9785 14.9785 15.6691 15.6691 15.8836 15.8836 16.6437 16.6437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3598-0.0616 ( 1510 PWs) bands (ev): -24.7298 -24.7298 -14.2686 -14.2686 -7.6691 -7.6691 -6.6434 -6.6434 -6.5210 -6.5210 -4.8575 -4.8575 2.3539 2.3539 3.3246 3.3246 4.1927 4.1927 7.1715 7.1715 8.9664 8.9664 15.2369 15.2369 15.9459 15.9459 16.1778 16.1778 16.3388 16.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304 0.2055 ( 1517 PWs) bands (ev): -24.7508 -24.7508 -14.3304 -14.3304 -7.5100 -7.5100 -6.4590 -6.4590 -6.3218 -6.3218 -5.0535 -5.0535 2.4392 2.4392 3.1957 3.1957 3.7070 3.7070 7.9247 7.9247 8.8421 8.8421 14.2777 14.2777 15.0990 15.0990 15.6675 15.6675 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304 0.3699 ( 1519 PWs) bands (ev): -24.7426 -24.7426 -14.3816 -14.3816 -7.5021 -7.5021 -6.5082 -6.5082 -6.2514 -6.2514 -4.9757 -4.9757 2.5253 2.5253 3.0829 3.0829 3.3535 3.3535 8.3814 8.3814 8.8716 8.8716 14.0100 14.0100 15.0940 15.0940 15.5255 15.5255 16.6594 16.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304 0.5342 ( 1515 PWs) bands (ev): -24.7379 -24.7379 -14.3575 -14.3575 -7.6046 -7.6046 -6.6653 -6.6653 -6.3041 -6.3041 -4.8170 -4.8170 2.7311 2.7311 3.1133 3.1133 3.4159 3.4159 8.4725 8.4725 8.9787 8.9787 13.9431 13.9431 14.9391 14.9391 15.4477 15.4477 16.7081 16.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304 0.6986 ( 1511 PWs) bands (ev): -24.7374 -24.7374 -14.2862 -14.2862 -7.7391 -7.7391 -6.8655 -6.8655 -6.3944 -6.3944 -4.6713 -4.6713 2.9059 2.9059 3.2358 3.2358 3.7970 3.7970 8.4430 8.4430 8.8800 8.8800 14.0855 14.0855 14.5096 14.5096 15.5969 15.5969 16.7306 16.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304 0.8630 ( 1509 PWs) bands (ev): -24.7376 -24.7376 -14.2638 -14.2638 -7.7769 -7.7769 -6.9232 -6.9232 -6.4130 -6.4130 -4.6361 -4.6361 2.9376 2.9376 3.2627 3.2627 3.9453 3.9453 8.4373 8.4373 8.8303 8.8303 14.1426 14.1426 14.3669 14.3669 15.6313 15.6313 16.5009 16.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304-0.6164 ( 1510 PWs) bands (ev): -24.7373 -24.7373 -14.3220 -14.3220 -7.6758 -7.6758 -6.7692 -6.7692 -6.3564 -6.3564 -4.7354 -4.7354 2.8383 2.8383 3.1833 3.1833 3.5822 3.5822 8.4568 8.4568 8.9463 8.9463 14.0101 14.0101 14.7243 14.7243 15.5201 15.5201 16.8063 16.8063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304-0.4521 ( 1512 PWs) bands (ev): -24.7396 -24.7396 -14.3799 -14.3799 -7.5422 -7.5422 -6.5765 -6.5765 -6.2594 -6.2594 -4.9019 -4.9019 2.6113 2.6113 3.0664 3.0664 3.3444 3.3444 8.4661 8.4661 8.9425 8.9425 13.9330 13.9330 15.0596 15.0596 15.4588 15.4588 16.6636 16.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304-0.2877 ( 1517 PWs) bands (ev): -24.7465 -24.7465 -14.3627 -14.3627 -7.4918 -7.4918 -6.4636 -6.4636 -6.2845 -6.2845 -5.0275 -5.0275 2.4746 2.4746 3.1445 3.1445 3.4684 3.4684 8.1784 8.1784 8.8391 8.8391 14.1461 14.1461 15.1127 15.1127 15.5797 15.5797 16.6421 16.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304-0.1233 ( 1516 PWs) bands (ev): -24.7543 -24.7543 -14.2972 -14.2972 -7.5431 -7.5431 -6.4946 -6.4946 -6.3299 -6.3299 -5.0600 -5.0600 2.4132 2.4132 3.2283 3.2283 3.9769 3.9769 7.7101 7.7101 8.8536 8.8536 14.3606 14.3606 15.0495 15.0495 15.7655 15.7655 16.1526 16.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2304 0.0411 ( 1520 PWs) bands (ev): -24.7563 -24.7563 -14.2763 -14.2763 -7.5686 -7.5686 -6.5248 -6.5248 -6.3278 -6.3278 -5.0588 -5.0588 2.3990 2.3990 3.2453 3.2453 4.1534 4.1534 7.5908 7.5908 8.8614 8.8614 14.3928 14.3928 15.0174 15.0174 15.6197 15.6197 16.1579 16.1579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1345-0.4110 ( 1506 PWs) bands (ev): -24.7409 -24.7409 -14.3892 -14.3892 -7.4611 -7.4611 -6.4008 -6.4008 -6.2426 -6.2426 -5.2308 -5.2308 2.8896 2.8896 2.9350 2.9350 3.3320 3.3320 8.5239 8.5239 8.9386 8.9386 13.3220 13.3220 14.8481 14.8481 15.5848 15.5848 16.5568 16.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1345-0.2466 ( 1510 PWs) bands (ev): -24.7430 -24.7430 -14.3498 -14.3498 -7.5139 -7.5139 -6.4754 -6.4754 -6.3105 -6.3105 -5.1683 -5.1683 2.9034 2.9034 3.0811 3.0811 3.5156 3.5156 8.4411 8.4411 8.8134 8.8134 13.4497 13.4497 14.8550 14.8550 15.5290 15.5290 16.5575 16.5575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1345-0.0822 ( 1510 PWs) bands (ev): -24.7465 -24.7465 -14.2843 -14.2843 -7.6108 -7.6108 -6.6211 -6.6211 -6.3678 -6.3678 -5.0746 -5.0746 2.9021 2.9021 3.2057 3.2057 3.9652 3.9652 8.2461 8.2461 8.7131 8.7131 13.6010 13.6010 14.6869 14.6869 15.5355 15.5355 16.3511 16.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-0.3082 ( 1514 PWs) bands (ev): -24.7328 -24.7328 -14.3586 -14.3586 -7.5318 -7.5318 -6.4867 -6.4867 -6.3646 -6.3646 -5.1240 -5.1240 2.8278 2.8278 3.1358 3.1358 3.4497 3.4497 8.3004 8.3004 8.8068 8.8068 13.6654 13.6654 15.0942 15.0942 15.8265 15.8265 16.4952 16.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-0.1438 ( 1512 PWs) bands (ev): -24.7266 -24.7266 -14.2978 -14.2978 -7.6238 -7.6238 -6.5807 -6.5807 -6.4349 -6.4349 -5.1459 -5.1459 2.7949 2.7949 3.2988 3.2988 3.8712 3.8712 7.8429 7.8429 8.6990 8.6990 13.9103 13.9103 15.4568 15.4568 16.1176 16.1176 16.3872 16.3872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640 0.0205 ( 1513 PWs) bands (ev): -24.7252 -24.7252 -14.2679 -14.2679 -7.6767 -7.6767 -6.6513 -6.6513 -6.4334 -6.4334 -5.1367 -5.1367 2.7839 2.7839 3.3325 3.3325 4.1108 4.1108 7.6764 7.6764 8.6727 8.6727 13.9798 13.9798 15.6985 15.6985 15.8894 15.8894 16.4471 16.4471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640 0.1849 ( 1513 PWs) bands (ev): -24.7276 -24.7276 -14.3140 -14.3140 -7.5969 -7.5969 -6.5394 -6.5394 -6.4356 -6.4356 -5.1477 -5.1477 2.8017 2.8017 3.2746 3.2746 3.7447 3.7447 7.9449 7.9449 8.7171 8.7171 13.8627 13.8627 15.3614 15.3614 16.1249 16.1249 16.3805 16.3805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640 0.3493 ( 1515 PWs) bands (ev): -24.7353 -24.7353 -14.3669 -14.3669 -7.5227 -7.5227 -6.5003 -6.5003 -6.3252 -6.3252 -5.1024 -5.1024 2.8389 2.8389 3.0804 3.0804 3.4106 3.4106 8.4036 8.4036 8.8507 8.8507 13.5968 13.5968 15.0175 15.0175 15.6825 15.6825 16.5373 16.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-1.1301 ( 1516 PWs) bands (ev): -24.7487 -24.7487 -14.3478 -14.3478 -7.5617 -7.5617 -6.5969 -6.5969 -6.2791 -6.2791 -4.9575 -4.9575 2.9512 2.9512 3.0580 3.0580 3.4392 3.4392 8.6236 8.6236 8.9869 8.9869 13.4640 13.4640 14.4832 14.4832 15.3896 15.3896 16.7192 16.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-0.9657 ( 1509 PWs) bands (ev): -24.7619 -24.7619 -14.2744 -14.2744 -7.6647 -7.6647 -6.7489 -6.7489 -6.3295 -6.3295 -4.8026 -4.8026 3.0011 3.0011 3.2709 3.2709 3.7949 3.7949 8.6781 8.6781 8.8961 8.8961 13.5103 13.5103 13.7409 13.7409 15.5862 15.5862 16.3540 16.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-0.8014 ( 1510 PWs) bands (ev): -24.7665 -24.7665 -14.2410 -14.2410 -7.7094 -7.7094 -6.8195 -6.8195 -6.3448 -6.3448 -4.7491 -4.7491 3.0123 3.0123 3.3241 3.3241 4.0242 4.0242 8.6807 8.6807 8.8363 8.8363 13.4156 13.4156 13.6020 13.6020 15.4895 15.4895 16.1756 16.1756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-0.6370 ( 1506 PWs) bands (ev): -24.7591 -24.7591 -14.2930 -14.2930 -7.6395 -7.6395 -6.7102 -6.7102 -6.3186 -6.3186 -4.8355 -4.8355 2.9939 2.9939 3.2321 3.2321 3.6803 3.6803 8.6721 8.6721 8.9287 8.9287 13.5035 13.5035 13.8907 13.8907 15.5537 15.5537 16.5426 16.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2640-0.4726 ( 1509 PWs) bands (ev): -24.7450 -24.7450 -14.3603 -14.3603 -7.5419 -7.5419 -6.5668 -6.5668 -6.2735 -6.2735 -4.9996 -4.9996 2.9169 2.9169 3.0262 3.0262 3.4073 3.4073 8.5921 8.5921 8.9740 8.9740 13.4702 13.4702 14.6738 14.6738 15.3846 15.3846 16.6692 16.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-0.2055 ( 1517 PWs) bands (ev): -24.7131 -24.7131 -14.2828 -14.2828 -7.7055 -7.7055 -6.6791 -6.6791 -6.6165 -6.6165 -4.8989 -4.8989 2.7274 2.7274 3.5241 3.5241 3.7695 3.7695 7.5943 7.5943 8.7898 8.7898 14.4743 14.4743 15.6866 15.6866 16.3163 16.3163 16.7587 16.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-0.0411 ( 1506 PWs) bands (ev): -24.7052 -24.7052 -14.2335 -14.2335 -7.7891 -7.7891 -6.8083 -6.8083 -6.5946 -6.5946 -4.9376 -4.9376 2.6884 2.6884 3.5816 3.5816 4.1882 4.1882 7.1883 7.1883 8.7350 8.7350 14.6391 14.6391 16.0716 16.0716 16.2203 16.2203 16.5929 16.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934 0.1233 ( 1514 PWs) bands (ev): -24.7078 -24.7078 -14.2528 -14.2528 -7.7546 -7.7546 -6.7513 -6.7513 -6.6135 -6.6135 -4.9264 -4.9264 2.7019 2.7019 3.5660 3.5660 4.0212 4.0212 7.3298 7.3298 8.7537 8.7537 14.5865 14.5865 15.9126 15.9126 16.3183 16.3183 16.7744 16.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934 0.2877 ( 1514 PWs) bands (ev): -24.7211 -24.7211 -14.3103 -14.3103 -7.6687 -7.6687 -6.7103 -6.7103 -6.5033 -6.5033 -4.8495 -4.8495 2.7624 2.7624 3.3853 3.3853 3.6138 3.6138 7.9392 7.9392 8.8413 8.8413 14.3039 14.3039 15.4606 15.4606 15.9008 15.9008 16.7082 16.7082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934 0.4521 ( 1509 PWs) bands (ev): -24.7435 -24.7435 -14.3153 -14.3153 -7.6963 -7.6963 -6.7846 -6.7846 -6.3332 -6.3332 -4.6902 -4.6902 2.8761 2.8761 3.1769 3.1769 3.5887 3.5887 8.5913 8.5913 8.9881 8.9881 13.9193 13.9193 14.3950 14.3950 15.5347 15.5347 16.8440 16.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-1.0274 ( 1510 PWs) bands (ev): -24.7673 -24.7673 -14.2475 -14.2475 -7.8230 -7.8230 -6.8555 -6.8555 -6.3451 -6.3451 -4.5121 -4.5121 3.0162 3.0162 3.4554 3.4554 3.7041 3.7041 8.8780 8.8780 9.1039 9.1039 13.0637 13.0637 13.8855 13.8855 15.7861 15.7861 16.3489 16.3489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-0.8630 ( 1510 PWs) bands (ev): -24.7808 -24.7808 -14.1854 -14.1854 -7.9119 -7.9119 -6.9399 -6.9399 -6.3726 -6.3726 -4.4114 -4.4114 3.0672 3.0672 3.6244 3.6244 4.0249 4.0249 8.9942 8.9942 9.0501 9.0501 12.4365 12.4365 13.8683 13.8683 15.3343 15.3343 16.5046 16.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-0.6986 ( 1509 PWs) bands (ev): -24.7760 -24.7760 -14.2090 -14.2090 -7.8797 -7.8797 -6.9047 -6.9047 -6.3640 -6.3640 -4.4468 -4.4468 3.0505 3.0505 3.5812 3.5812 3.8754 3.8754 8.9436 8.9436 9.0897 9.0897 12.6540 12.6540 13.8734 13.8734 15.5755 15.5755 16.3779 16.3779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-0.5342 ( 1506 PWs) bands (ev): -24.7559 -24.7559 -14.2873 -14.2873 -7.7556 -7.7556 -6.8148 -6.8148 -6.3254 -6.3254 -4.5973 -4.5973 2.9583 2.9583 3.2684 3.2684 3.6231 3.6231 8.7755 8.7755 9.0670 9.0670 13.5932 13.5932 13.9589 13.9589 15.6596 15.6596 16.6783 16.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3934-0.3699 ( 1507 PWs) bands (ev): -24.7314 -24.7314 -14.3233 -14.3233 -7.6639 -7.6639 -6.7518 -6.7518 -6.3939 -6.3939 -4.7779 -4.7779 2.8079 2.8079 3.2232 3.2232 3.5825 3.5825 8.2975 8.2975 8.9076 8.9076 14.1051 14.1051 15.0457 15.0457 15.5542 15.5542 16.7674 16.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229-0.1027 ( 1510 PWs) bands (ev): -24.6933 -24.6933 -14.2040 -14.2040 -7.8859 -7.8859 -6.9163 -6.9163 -6.7635 -6.7635 -4.7007 -4.7007 2.6344 2.6344 3.8260 3.8260 4.1631 4.1631 6.9343 6.9343 8.8397 8.8397 15.3924 15.3924 16.1190 16.1190 16.3958 16.3958 16.9584 16.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229 0.0616 ( 1507 PWs) bands (ev): -24.6914 -24.6914 -14.1945 -14.1945 -7.9022 -7.9022 -6.9429 -6.9429 -6.7566 -6.7566 -4.7090 -4.7090 2.6257 2.6257 3.8307 3.8307 4.2503 4.2503 6.8534 6.8534 8.8297 8.8297 15.4250 15.4250 16.1774 16.1774 16.2978 16.2978 16.9567 16.9567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229 0.2260 ( 1520 PWs) bands (ev): -24.7046 -24.7046 -14.2460 -14.2460 -7.8207 -7.8207 -6.8903 -6.8903 -6.6807 -6.6807 -4.6462 -4.6462 2.6837 2.6837 3.7182 3.7182 3.8431 3.8431 7.3853 7.3853 8.8959 8.8959 15.1710 15.1710 15.8846 15.8846 16.3256 16.3256 16.8949 16.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229 0.3904 ( 1511 PWs) bands (ev): -24.7309 -24.7309 -14.2748 -14.2748 -7.8137 -7.8137 -6.9609 -6.9609 -6.4268 -6.4268 -4.5024 -4.5024 2.7958 2.7958 3.3037 3.3037 3.8242 3.8242 8.2462 8.2462 9.0132 9.0132 14.5451 14.5451 14.7201 14.7201 15.7656 15.7656 16.7677 16.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229 0.5548 ( 1509 PWs) bands (ev): -24.7625 -24.7625 -14.2255 -14.2255 -7.9488 -7.9488 -6.9655 -6.9655 -6.3613 -6.3613 -4.3207 -4.3207 2.9712 2.9712 3.4215 3.4215 3.8768 3.8768 8.9135 8.9135 9.1439 9.1439 12.9594 12.9594 14.3658 14.3658 15.9171 15.9171 16.2545 16.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229-0.9246 ( 1507 PWs) bands (ev): -24.7857 -24.7857 -14.1465 -14.1465 -8.0834 -8.0834 -6.9974 -6.9974 -6.4034 -6.4034 -4.1860 -4.1860 3.0755 3.0755 3.8818 3.8818 3.9867 3.9867 9.1483 9.1483 9.2217 9.2217 11.9443 11.9443 14.2785 14.2785 15.1995 15.1995 16.9925 16.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229-0.7603 ( 1503 PWs) bands (ev): -24.7886 -24.7886 -14.1343 -14.1343 -8.1010 -8.1010 -7.0076 -7.0076 -6.4090 -6.4090 -4.1690 -4.1690 3.0865 3.0865 3.9259 3.9259 4.0415 4.0415 9.1720 9.1720 9.2220 9.2220 11.8234 11.8234 14.2689 14.2689 15.0712 15.0712 17.1592 17.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229-0.5959 ( 1515 PWs) bands (ev): -24.7697 -24.7697 -14.2046 -14.2046 -7.9888 -7.9888 -6.9682 -6.9682 -6.3712 -6.3712 -4.2792 -4.2792 3.0073 3.0073 3.5353 3.5353 3.8979 3.8979 9.0049 9.0049 9.1733 9.1733 12.6347 12.6347 14.3313 14.3313 15.7741 15.7741 16.3598 16.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229-0.4315 ( 1512 PWs) bands (ev): -24.7388 -24.7388 -14.2697 -14.2697 -7.8379 -7.8379 -6.9661 -6.9661 -6.3888 -6.3888 -4.4575 -4.4575 2.8357 2.8357 3.2767 3.2767 3.8316 3.8316 8.4519 8.4519 9.0460 9.0460 14.1330 14.1330 14.5823 14.5823 15.7915 15.7915 16.6347 16.6347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5229-0.2671 ( 1518 PWs) bands (ev): -24.7101 -24.7101 -14.2590 -14.2590 -7.8048 -7.8048 -6.9112 -6.9112 -6.6127 -6.6127 -4.6173 -4.6173 2.7067 2.7067 3.5870 3.5870 3.8265 3.8265 7.5878 7.5878 8.9219 8.9219 15.0544 15.0544 15.8143 15.8143 15.9470 15.9470 16.9267 16.9267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3832-0.8219 ( 1510 PWs) bands (ev): -24.6851 -24.6851 -14.1704 -14.1704 -7.9628 -7.9628 -7.0161 -7.0161 -6.8089 -6.8089 -4.6238 -4.6238 2.5971 2.5971 3.9376 3.9376 4.3421 4.3421 6.6729 6.6729 8.8664 8.8664 15.8768 15.8768 16.2025 16.2025 16.2295 16.2295 17.3978 17.3978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3832-0.6575 ( 1516 PWs) bands (ev): -24.6935 -24.6935 -14.2051 -14.2051 -7.9054 -7.9054 -6.9544 -6.9544 -6.7913 -6.7913 -4.5875 -4.5875 2.6342 2.6342 3.9192 3.9192 4.0160 4.0160 7.0055 7.0055 8.9064 8.9064 15.6911 15.6911 16.0723 16.0723 16.5785 16.5785 17.1068 17.1068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3832-0.4931 ( 1516 PWs) bands (ev): -24.7175 -24.7175 -14.2522 -14.2522 -7.8529 -7.8529 -7.0220 -7.0220 -6.5318 -6.5318 -4.4703 -4.4703 2.7330 2.7330 3.4506 3.4506 3.9274 3.9274 7.8362 7.8362 9.0098 9.0098 15.1429 15.1429 15.1970 15.1970 15.9407 15.9407 16.7477 16.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3832-0.3288 ( 1520 PWs) bands (ev): -24.7510 -24.7510 -14.2308 -14.2308 -7.9545 -7.9545 -7.0306 -7.0306 -6.3725 -6.3725 -4.2946 -4.2946 2.8991 2.8991 3.3405 3.3405 3.9646 3.9646 8.7090 8.7090 9.1341 9.1341 13.3483 13.3483 14.6853 14.6853 16.0738 16.0738 16.1636 16.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3832-0.1644 ( 1506 PWs) bands (ev): -24.7811 -24.7811 -14.1507 -14.1507 -8.1162 -8.1162 -7.0195 -7.0195 -6.4004 -6.4004 -4.1347 -4.1347 3.0509 3.0509 3.7636 3.7636 4.0474 4.0474 9.1683 9.1683 9.2334 9.2334 12.0177 12.0177 14.5221 14.5221 15.3193 15.3193 16.8409 16.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3832-1.6438 ( 1494 PWs) bands (ev): -24.7933 -24.7933 -14.1045 -14.1045 -8.1871 -8.1871 -7.0415 -7.0415 -6.4258 -6.4258 -4.0697 -4.0697 3.0988 3.0988 4.0500 4.0500 4.1290 4.1290 9.2533 9.2533 9.2802 9.2802 11.5272 11.5272 14.4895 14.4895 14.8335 14.8335 17.0385 17.0385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8160 ev ! total energy = -135.12227082 Ry Harris-Foulkes estimate = -135.12227082 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.16264728 Ry hartree contribution = 27.83410339 Ry xc contribution = -33.51220372 Ry ewald contribution = -99.28152321 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrO2.save init_run : 2.88s CPU 3.11s WALL ( 1 calls) electrons : 117.68s CPU 121.37s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 2.66s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 104.09s CPU 107.46s WALL ( 10 calls) sum_band : 13.31s CPU 13.59s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.21s CPU 0.22s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 6111 calls) cegterg : 102.21s CPU 104.75s WALL ( 2910 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.31s WALL ( 2910 calls) addusdens : 0.11s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 54.88s CPU 56.72s WALL ( 14816 calls) s_psi : 1.62s CPU 1.66s WALL ( 14816 calls) g_psi : 0.07s CPU 0.10s WALL ( 11615 calls) cdiaghg : 41.22s CPU 41.71s WALL ( 14525 calls) cegterg:over : 2.28s CPU 2.48s WALL ( 11615 calls) cegterg:upda : 1.74s CPU 1.81s WALL ( 11615 calls) cegterg:last : 0.77s CPU 0.73s WALL ( 3138 calls) cdiaghg:chol : 2.04s CPU 2.13s WALL ( 14525 calls) cdiaghg:inve : 0.68s CPU 0.72s WALL ( 14525 calls) cdiaghg:para : 2.50s CPU 2.70s WALL ( 29050 calls) Called by h_psi: h_psi:vloc : 50.97s CPU 52.46s WALL ( 14816 calls) h_psi:vnl : 3.84s CPU 4.20s WALL ( 14816 calls) add_vuspsi : 1.88s CPU 2.17s WALL ( 14816 calls) General routines calbec : 2.46s CPU 2.52s WALL ( 17726 calls) fft : 0.08s CPU 0.07s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 55.77s CPU 57.28s WALL ( 1220392 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 28.60s CPU 29.51s WALL ( 1220801 calls) PWSCF : 2m 6.66s CPU 2m17.38s WALL This run was terminated on: 21: 1: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=