Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 11 4 260 131 32 Max 17 12 5 264 144 35 Sum 611 399 155 9453 5017 1205 bravais-lattice index = 14 lattice parameter (alat) = 5.1404 a.u. unit-cell volume = 104.5611 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 5.140406 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Mo 14.00 95.94000 Mo( 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= 366 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.0964237 0.0556702), wk = 0.0030053 k( 8) = ( 0.0000000 0.0964237 0.1670107), wk = 0.0030053 k( 9) = ( 0.0000000 0.0964237 0.2783511), wk = 0.0030053 k( 10) = ( 0.0000000 0.0964237 0.3896915), wk = 0.0030053 k( 11) = ( 0.0000000 0.0964237 0.5010320), wk = 0.0030053 k( 12) = ( 0.0000000 0.0964237 0.6123724), wk = 0.0015026 k( 13) = ( 0.0000000 0.1928473 0.1113404), wk = 0.0030053 k( 14) = ( 0.0000000 0.1928473 0.2226809), wk = 0.0030053 k( 15) = ( 0.0000000 0.1928473 0.3340213), wk = 0.0030053 k( 16) = ( 0.0000000 0.1928473 0.4453618), wk = 0.0030053 k( 17) = ( 0.0000000 0.1928473 0.5567022), wk = 0.0030053 k( 18) = ( 0.0000000 0.1928473 -0.0000000), wk = 0.0015026 k( 19) = ( 0.0000000 0.2892710 0.1670107), wk = 0.0030053 k( 20) = ( 0.0000000 0.2892710 0.2783511), wk = 0.0030053 k( 21) = ( 0.0000000 0.2892710 0.3896915), wk = 0.0030053 k( 22) = ( 0.0000000 0.2892710 0.5010320), wk = 0.0030053 k( 23) = ( 0.0000000 0.2892710 0.6123724), wk = 0.0015026 k( 24) = ( 0.0000000 0.2892710 -0.0556702), wk = 0.0030053 k( 25) = ( 0.0000000 0.3856946 0.2226809), wk = 0.0030053 k( 26) = ( 0.0000000 0.3856946 0.3340213), wk = 0.0030053 k( 27) = ( 0.0000000 0.3856946 0.4453618), wk = 0.0030053 k( 28) = ( 0.0000000 0.3856946 0.5567022), wk = 0.0030053 k( 29) = ( 0.0000000 0.3856946 -0.1113404), wk = 0.0030053 k( 30) = ( 0.0000000 0.3856946 -0.0000000), wk = 0.0015026 k( 31) = ( 0.0000000 0.4821183 0.2783511), wk = 0.0030053 k( 32) = ( 0.0000000 0.4821183 0.3896915), wk = 0.0030053 k( 33) = ( 0.0000000 0.4821183 0.5010320), wk = 0.0030053 k( 34) = ( 0.0000000 0.4821183 0.6123724), wk = 0.0015026 k( 35) = ( 0.0000000 0.4821183 -0.1670107), wk = 0.0030053 k( 36) = ( 0.0000000 0.4821183 -0.0556702), wk = 0.0030053 k( 37) = ( 0.0909091 0.0321412 0.0556702), wk = 0.0030053 k( 38) = ( 0.0909091 0.0321412 0.1670107), wk = 0.0030053 k( 39) = ( 0.0909091 0.0321412 0.2783511), wk = 0.0030053 k( 40) = ( 0.0909091 0.0321412 0.3896915), wk = 0.0030053 k( 41) = ( 0.0909091 0.0321412 0.5010320), wk = 0.0030053 k( 42) = ( 0.0909091 0.0321412 0.6123724), wk = 0.0015026 k( 43) = ( 0.0909091 0.1285649 0.1113404), wk = 0.0030053 k( 44) = ( 0.0909091 0.1285649 0.2226809), wk = 0.0030053 k( 45) = ( 0.0909091 0.1285649 0.3340213), wk = 0.0030053 k( 46) = ( 0.0909091 0.1285649 0.4453618), wk = 0.0030053 k( 47) = ( 0.0909091 0.1285649 0.5567022), wk = 0.0030053 k( 48) = ( 0.0909091 0.1285649 -0.0000000), wk = 0.0015026 k( 49) = ( 0.0909091 0.2249885 0.1670107), wk = 0.0030053 k( 50) = ( 0.0909091 0.2249885 0.2783511), wk = 0.0030053 k( 51) = ( 0.0909091 0.2249885 0.3896915), wk = 0.0030053 k( 52) = ( 0.0909091 0.2249885 0.5010320), wk = 0.0030053 k( 53) = ( 0.0909091 0.2249885 0.6123724), wk = 0.0015026 k( 54) = ( 0.0909091 0.2249885 -0.0556702), wk = 0.0030053 k( 55) = ( 0.0909091 0.3214122 0.2226809), wk = 0.0030053 k( 56) = ( 0.0909091 0.3214122 0.3340213), wk = 0.0030053 k( 57) = ( 0.0909091 0.3214122 0.4453618), wk = 0.0030053 k( 58) = ( 0.0909091 0.3214122 0.5567022), wk = 0.0030053 k( 59) = ( 0.0909091 0.3214122 -0.1113404), wk = 0.0030053 k( 60) = ( 0.0909091 0.3214122 -0.0000000), wk = 0.0015026 k( 61) = ( 0.0909091 0.4178358 0.2783511), wk = 0.0030053 k( 62) = ( 0.0909091 0.4178358 0.3896915), wk = 0.0030053 k( 63) = ( 0.0909091 0.4178358 0.5010320), wk = 0.0030053 k( 64) = ( 0.0909091 0.4178358 0.6123724), wk = 0.0015026 k( 65) = ( 0.0909091 0.4178358 -0.1670107), wk = 0.0030053 k( 66) = ( 0.0909091 0.4178358 -0.0556702), wk = 0.0030053 k( 67) = ( 0.0909091 0.5142595 0.3340213), wk = 0.0030053 k( 68) = ( 0.0909091 0.5142595 0.4453618), wk = 0.0030053 k( 69) = ( 0.0909091 0.5142595 0.5567022), wk = 0.0030053 k( 70) = ( 0.0909091 0.5142595 -0.2226809), wk = 0.0030053 k( 71) = ( 0.0909091 0.5142595 -0.1113404), wk = 0.0030053 k( 72) = ( 0.0909091 0.5142595 -0.0000000), wk = 0.0015026 k( 73) = ( 0.0909091 -0.4499770 -0.2226809), wk = 0.0030053 k( 74) = ( 0.0909091 -0.4499770 -0.1113404), wk = 0.0030053 k( 75) = ( 0.0909091 -0.4499770 0.0000000), wk = 0.0015026 k( 76) = ( 0.0909091 -0.4499770 0.3340213), wk = 0.0030053 k( 77) = ( 0.0909091 -0.4499770 -0.7793831), wk = 0.0030053 k( 78) = ( 0.0909091 -0.4499770 -0.6680427), wk = 0.0030053 k( 79) = ( 0.0909091 -0.3535534 -0.1670107), wk = 0.0030053 k( 80) = ( 0.0909091 -0.3535534 -0.0556702), wk = 0.0030053 k( 81) = ( 0.0909091 -0.3535534 0.2783511), wk = 0.0030053 k( 82) = ( 0.0909091 -0.3535534 0.3896915), wk = 0.0030053 k( 83) = ( 0.0909091 -0.3535534 -0.7237129), wk = 0.0030053 k( 84) = ( 0.0909091 -0.3535534 -0.6123724), wk = 0.0015026 k( 85) = ( 0.0909091 -0.2571297 -0.1113404), wk = 0.0030053 k( 86) = ( 0.0909091 -0.2571297 0.0000000), wk = 0.0015026 k( 87) = ( 0.0909091 -0.2571297 0.2226809), wk = 0.0030053 k( 88) = ( 0.0909091 -0.2571297 0.3340213), wk = 0.0030053 k( 89) = ( 0.0909091 -0.2571297 0.4453618), wk = 0.0030053 k( 90) = ( 0.0909091 -0.2571297 -0.6680427), wk = 0.0030053 k( 91) = ( 0.0909091 -0.1607061 -0.0556702), wk = 0.0030053 k( 92) = ( 0.0909091 -0.1607061 0.1670107), wk = 0.0030053 k( 93) = ( 0.0909091 -0.1607061 0.2783511), wk = 0.0030053 k( 94) = ( 0.0909091 -0.1607061 0.3896915), wk = 0.0030053 k( 95) = ( 0.0909091 -0.1607061 0.5010320), wk = 0.0030053 k( 96) = ( 0.0909091 -0.1607061 -0.6123724), wk = 0.0015026 k( 97) = ( 0.0909091 -0.0642824 -0.0000000), wk = 0.0015026 k( 98) = ( 0.0909091 -0.0642824 0.1113404), wk = 0.0030053 k( 99) = ( 0.0909091 -0.0642824 0.2226809), wk = 0.0030053 k( 100) = ( 0.0909091 -0.0642824 0.3340213), wk = 0.0030053 k( 101) = ( 0.0909091 -0.0642824 0.4453618), wk = 0.0030053 k( 102) = ( 0.0909091 -0.0642824 0.5567022), wk = 0.0030053 k( 103) = ( 0.1818182 0.0642824 0.1113404), wk = 0.0030053 k( 104) = ( 0.1818182 0.0642824 0.2226809), wk = 0.0030053 k( 105) = ( 0.1818182 0.0642824 0.3340213), wk = 0.0030053 k( 106) = ( 0.1818182 0.0642824 0.4453618), wk = 0.0030053 k( 107) = ( 0.1818182 0.0642824 0.5567022), wk = 0.0030053 k( 108) = ( 0.1818182 0.0642824 -0.0000000), wk = 0.0015026 k( 109) = ( 0.1818182 0.1607061 0.1670107), wk = 0.0030053 k( 110) = ( 0.1818182 0.1607061 0.2783511), wk = 0.0030053 k( 111) = ( 0.1818182 0.1607061 0.3896915), wk = 0.0030053 k( 112) = ( 0.1818182 0.1607061 0.5010320), wk = 0.0030053 k( 113) = ( 0.1818182 0.1607061 0.6123724), wk = 0.0015026 k( 114) = ( 0.1818182 0.1607061 -0.0556702), wk = 0.0030053 k( 115) = ( 0.1818182 0.2571297 0.2226809), wk = 0.0030053 k( 116) = ( 0.1818182 0.2571297 0.3340213), wk = 0.0030053 k( 117) = ( 0.1818182 0.2571297 0.4453618), wk = 0.0030053 k( 118) = ( 0.1818182 0.2571297 0.5567022), wk = 0.0030053 k( 119) = ( 0.1818182 0.2571297 -0.1113404), wk = 0.0030053 k( 120) = ( 0.1818182 0.2571297 -0.0000000), wk = 0.0015026 k( 121) = ( 0.1818182 0.3535534 0.2783511), wk = 0.0030053 k( 122) = ( 0.1818182 0.3535534 0.3896915), wk = 0.0030053 k( 123) = ( 0.1818182 0.3535534 0.5010320), wk = 0.0030053 k( 124) = ( 0.1818182 0.3535534 0.6123724), wk = 0.0015026 k( 125) = ( 0.1818182 0.3535534 -0.1670107), wk = 0.0030053 k( 126) = ( 0.1818182 0.3535534 -0.0556702), wk = 0.0030053 k( 127) = ( 0.1818182 0.4499770 0.3340213), wk = 0.0030053 k( 128) = ( 0.1818182 0.4499770 0.4453618), wk = 0.0030053 k( 129) = ( 0.1818182 0.4499770 0.5567022), wk = 0.0030053 k( 130) = ( 0.1818182 0.4499770 -0.2226809), wk = 0.0030053 k( 131) = ( 0.1818182 0.4499770 -0.1113404), wk = 0.0030053 k( 132) = ( 0.1818182 0.4499770 -0.0000000), wk = 0.0015026 k( 133) = ( 0.1818182 0.5464007 0.3896915), wk = 0.0030053 k( 134) = ( 0.1818182 0.5464007 0.5010320), wk = 0.0030053 k( 135) = ( 0.1818182 0.5464007 0.6123724), wk = 0.0015026 k( 136) = ( 0.1818182 0.5464007 0.9463938), wk = 0.0030053 k( 137) = ( 0.1818182 0.5464007 -0.1670107), wk = 0.0030053 k( 138) = ( 0.1818182 0.5464007 -0.0556702), wk = 0.0030053 k( 139) = ( 0.1818182 -0.4178358 -0.1670107), wk = 0.0030053 k( 140) = ( 0.1818182 -0.4178358 -0.0556702), wk = 0.0030053 k( 141) = ( 0.1818182 -0.4178358 0.2783511), wk = 0.0030053 k( 142) = ( 0.1818182 -0.4178358 0.3896915), wk = 0.0030053 k( 143) = ( 0.1818182 -0.4178358 -0.7237129), wk = 0.0030053 k( 144) = ( 0.1818182 -0.4178358 -0.6123724), wk = 0.0015026 k( 145) = ( 0.1818182 -0.3214122 -0.1113404), wk = 0.0030053 k( 146) = ( 0.1818182 -0.3214122 0.0000000), wk = 0.0015026 k( 147) = ( 0.1818182 -0.3214122 0.2226809), wk = 0.0030053 k( 148) = ( 0.1818182 -0.3214122 0.3340213), wk = 0.0030053 k( 149) = ( 0.1818182 -0.3214122 0.4453618), wk = 0.0030053 k( 150) = ( 0.1818182 -0.3214122 -0.6680427), wk = 0.0030053 k( 151) = ( 0.1818182 -0.2249885 -0.0556702), wk = 0.0030053 k( 152) = ( 0.1818182 -0.2249885 0.1670107), wk = 0.0030053 k( 153) = ( 0.1818182 -0.2249885 0.2783511), wk = 0.0030053 k( 154) = ( 0.1818182 -0.2249885 0.3896915), wk = 0.0030053 k( 155) = ( 0.1818182 -0.2249885 0.5010320), wk = 0.0030053 k( 156) = ( 0.1818182 -0.2249885 -0.6123724), wk = 0.0015026 k( 157) = ( 0.1818182 -0.1285649 0.0000000), wk = 0.0015026 k( 158) = ( 0.1818182 -0.1285649 0.1113404), wk = 0.0030053 k( 159) = ( 0.1818182 -0.1285649 0.2226809), wk = 0.0030053 k( 160) = ( 0.1818182 -0.1285649 0.3340213), wk = 0.0030053 k( 161) = ( 0.1818182 -0.1285649 0.4453618), wk = 0.0030053 k( 162) = ( 0.1818182 -0.1285649 0.5567022), wk = 0.0030053 k( 163) = ( 0.1818182 -0.0321412 0.0556702), wk = 0.0030053 k( 164) = ( 0.1818182 -0.0321412 0.1670107), wk = 0.0030053 k( 165) = ( 0.1818182 -0.0321412 0.2783511), wk = 0.0030053 k( 166) = ( 0.1818182 -0.0321412 0.3896915), wk = 0.0030053 k( 167) = ( 0.1818182 -0.0321412 0.5010320), wk = 0.0030053 k( 168) = ( 0.1818182 -0.0321412 0.6123724), wk = 0.0015026 k( 169) = ( 0.2727273 0.0964237 0.1670107), wk = 0.0030053 k( 170) = ( 0.2727273 0.0964237 0.2783511), wk = 0.0030053 k( 171) = ( 0.2727273 0.0964237 0.3896915), wk = 0.0030053 k( 172) = ( 0.2727273 0.0964237 0.5010320), wk = 0.0030053 k( 173) = ( 0.2727273 0.0964237 0.6123724), wk = 0.0015026 k( 174) = ( 0.2727273 0.0964237 -0.0556702), wk = 0.0030053 k( 175) = ( 0.2727273 0.1928473 0.2226809), wk = 0.0030053 k( 176) = ( 0.2727273 0.1928473 0.3340213), wk = 0.0030053 k( 177) = ( 0.2727273 0.1928473 0.4453618), wk = 0.0030053 k( 178) = ( 0.2727273 0.1928473 0.5567022), wk = 0.0030053 k( 179) = ( 0.2727273 0.1928473 -0.1113404), wk = 0.0030053 k( 180) = ( 0.2727273 0.1928473 -0.0000000), wk = 0.0015026 k( 181) = ( 0.2727273 0.2892710 0.2783511), wk = 0.0030053 k( 182) = ( 0.2727273 0.2892710 0.3896915), wk = 0.0030053 k( 183) = ( 0.2727273 0.2892710 0.5010320), wk = 0.0030053 k( 184) = ( 0.2727273 0.2892710 0.6123724), wk = 0.0015026 k( 185) = ( 0.2727273 0.2892710 -0.1670107), wk = 0.0030053 k( 186) = ( 0.2727273 0.2892710 -0.0556702), wk = 0.0030053 k( 187) = ( 0.2727273 0.3856946 0.3340213), wk = 0.0030053 k( 188) = ( 0.2727273 0.3856946 0.4453618), wk = 0.0030053 k( 189) = ( 0.2727273 0.3856946 0.5567022), wk = 0.0030053 k( 190) = ( 0.2727273 0.3856946 -0.2226809), wk = 0.0030053 k( 191) = ( 0.2727273 0.3856946 -0.1113404), wk = 0.0030053 k( 192) = ( 0.2727273 0.3856946 -0.0000000), wk = 0.0015026 k( 193) = ( 0.2727273 0.4821183 0.3896915), wk = 0.0030053 k( 194) = ( 0.2727273 0.4821183 0.5010320), wk = 0.0030053 k( 195) = ( 0.2727273 0.4821183 0.6123724), wk = 0.0015026 k( 196) = ( 0.2727273 0.4821183 0.9463938), wk = 0.0030053 k( 197) = ( 0.2727273 0.4821183 -0.1670107), wk = 0.0030053 k( 198) = ( 0.2727273 0.4821183 -0.0556702), wk = 0.0030053 k( 199) = ( 0.2727273 0.5785419 0.4453618), wk = 0.0030053 k( 200) = ( 0.2727273 0.5785419 0.5567022), wk = 0.0030053 k( 201) = ( 0.2727273 0.5785419 0.8907235), wk = 0.0030053 k( 202) = ( 0.2727273 0.5785419 1.0020640), wk = 0.0030053 k( 203) = ( 0.2727273 0.5785419 -0.1113404), wk = 0.0030053 k( 204) = ( 0.2727273 0.5785419 -0.0000000), wk = 0.0015026 k( 205) = ( 0.2727273 -0.3856946 -0.1113404), wk = 0.0030053 k( 206) = ( 0.2727273 -0.3856946 0.0000000), wk = 0.0015026 k( 207) = ( 0.2727273 -0.3856946 0.2226809), wk = 0.0030053 k( 208) = ( 0.2727273 -0.3856946 0.3340213), wk = 0.0030053 k( 209) = ( 0.2727273 -0.3856946 0.4453618), wk = 0.0030053 k( 210) = ( 0.2727273 -0.3856946 -0.6680427), wk = 0.0030053 k( 211) = ( 0.2727273 -0.2892710 -0.0556702), wk = 0.0030053 k( 212) = ( 0.2727273 -0.2892710 0.1670107), wk = 0.0030053 k( 213) = ( 0.2727273 -0.2892710 0.2783511), wk = 0.0030053 k( 214) = ( 0.2727273 -0.2892710 0.3896915), wk = 0.0030053 k( 215) = ( 0.2727273 -0.2892710 0.5010320), wk = 0.0030053 k( 216) = ( 0.2727273 -0.2892710 -0.6123724), wk = 0.0015026 k( 217) = ( 0.2727273 -0.1928473 0.0000000), wk = 0.0015026 k( 218) = ( 0.2727273 -0.1928473 0.1113404), wk = 0.0030053 k( 219) = ( 0.2727273 -0.1928473 0.2226809), wk = 0.0030053 k( 220) = ( 0.2727273 -0.1928473 0.3340213), wk = 0.0030053 k( 221) = ( 0.2727273 -0.1928473 0.4453618), wk = 0.0030053 k( 222) = ( 0.2727273 -0.1928473 0.5567022), wk = 0.0030053 k( 223) = ( 0.2727273 -0.0964237 0.0556702), wk = 0.0030053 k( 224) = ( 0.2727273 -0.0964237 0.1670107), wk = 0.0030053 k( 225) = ( 0.2727273 -0.0964237 0.2783511), wk = 0.0030053 k( 226) = ( 0.2727273 -0.0964237 0.3896915), wk = 0.0030053 k( 227) = ( 0.2727273 -0.0964237 0.5010320), wk = 0.0030053 k( 228) = ( 0.2727273 -0.0964237 0.6123724), wk = 0.0015026 k( 229) = ( 0.2727273 -0.0000000 0.1113404), wk = 0.0030053 k( 230) = ( 0.2727273 -0.0000000 0.2226809), wk = 0.0030053 k( 231) = ( 0.2727273 -0.0000000 0.3340213), wk = 0.0030053 k( 232) = ( 0.2727273 -0.0000000 0.4453618), wk = 0.0030053 k( 233) = ( 0.2727273 -0.0000000 0.5567022), wk = 0.0030053 k( 234) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0015026 k( 235) = ( 0.3636364 0.1285649 0.2226809), wk = 0.0030053 k( 236) = ( 0.3636364 0.1285649 0.3340213), wk = 0.0030053 k( 237) = ( 0.3636364 0.1285649 0.4453618), wk = 0.0030053 k( 238) = ( 0.3636364 0.1285649 0.5567022), wk = 0.0030053 k( 239) = ( 0.3636364 0.1285649 -0.1113404), wk = 0.0030053 k( 240) = ( 0.3636364 0.1285649 -0.0000000), wk = 0.0015026 k( 241) = ( 0.3636364 0.2249885 0.2783511), wk = 0.0030053 k( 242) = ( 0.3636364 0.2249885 0.3896915), wk = 0.0030053 k( 243) = ( 0.3636364 0.2249885 0.5010320), wk = 0.0030053 k( 244) = ( 0.3636364 0.2249885 0.6123724), wk = 0.0015026 k( 245) = ( 0.3636364 0.2249885 -0.1670107), wk = 0.0030053 k( 246) = ( 0.3636364 0.2249885 -0.0556702), wk = 0.0030053 k( 247) = ( 0.3636364 0.3214122 0.3340213), wk = 0.0030053 k( 248) = ( 0.3636364 0.3214122 0.4453618), wk = 0.0030053 k( 249) = ( 0.3636364 0.3214122 0.5567022), wk = 0.0030053 k( 250) = ( 0.3636364 0.3214122 -0.2226809), wk = 0.0030053 k( 251) = ( 0.3636364 0.3214122 -0.1113404), wk = 0.0030053 k( 252) = ( 0.3636364 0.3214122 -0.0000000), wk = 0.0015026 k( 253) = ( 0.3636364 0.4178358 0.3896915), wk = 0.0030053 k( 254) = ( 0.3636364 0.4178358 0.5010320), wk = 0.0030053 k( 255) = ( 0.3636364 0.4178358 0.6123724), wk = 0.0015026 k( 256) = ( 0.3636364 0.4178358 0.9463938), wk = 0.0030053 k( 257) = ( 0.3636364 0.4178358 -0.1670107), wk = 0.0030053 k( 258) = ( 0.3636364 0.4178358 -0.0556702), wk = 0.0030053 k( 259) = ( 0.3636364 0.5142595 0.4453618), wk = 0.0030053 k( 260) = ( 0.3636364 0.5142595 0.5567022), wk = 0.0030053 k( 261) = ( 0.3636364 0.5142595 0.8907235), wk = 0.0030053 k( 262) = ( 0.3636364 0.5142595 1.0020640), wk = 0.0030053 k( 263) = ( 0.3636364 0.5142595 -0.1113404), wk = 0.0030053 k( 264) = ( 0.3636364 0.5142595 -0.0000000), wk = 0.0015026 k( 265) = ( 0.3636364 0.6106831 0.5010320), wk = 0.0030053 k( 266) = ( 0.3636364 0.6106831 0.6123724), wk = 0.0015026 k( 267) = ( 0.3636364 0.6106831 0.8350533), wk = 0.0030053 k( 268) = ( 0.3636364 0.6106831 0.9463938), wk = 0.0030053 k( 269) = ( 0.3636364 0.6106831 1.0577342), wk = 0.0030053 k( 270) = ( 0.3636364 0.6106831 -0.0556702), wk = 0.0030053 k( 271) = ( 0.3636364 -0.3535534 -0.0556702), wk = 0.0030053 k( 272) = ( 0.3636364 -0.3535534 0.1670107), wk = 0.0030053 k( 273) = ( 0.3636364 -0.3535534 0.2783511), wk = 0.0030053 k( 274) = ( 0.3636364 -0.3535534 0.3896915), wk = 0.0030053 k( 275) = ( 0.3636364 -0.3535534 0.5010320), wk = 0.0030053 k( 276) = ( 0.3636364 -0.3535534 -0.6123724), wk = 0.0015026 k( 277) = ( 0.3636364 -0.2571297 -0.0000000), wk = 0.0015026 k( 278) = ( 0.3636364 -0.2571297 0.1113404), wk = 0.0030053 k( 279) = ( 0.3636364 -0.2571297 0.2226809), wk = 0.0030053 k( 280) = ( 0.3636364 -0.2571297 0.3340213), wk = 0.0030053 k( 281) = ( 0.3636364 -0.2571297 0.4453618), wk = 0.0030053 k( 282) = ( 0.3636364 -0.2571297 0.5567022), wk = 0.0030053 k( 283) = ( 0.3636364 -0.1607061 0.0556702), wk = 0.0030053 k( 284) = ( 0.3636364 -0.1607061 0.1670107), wk = 0.0030053 k( 285) = ( 0.3636364 -0.1607061 0.2783511), wk = 0.0030053 k( 286) = ( 0.3636364 -0.1607061 0.3896915), wk = 0.0030053 k( 287) = ( 0.3636364 -0.1607061 0.5010320), wk = 0.0030053 k( 288) = ( 0.3636364 -0.1607061 0.6123724), wk = 0.0015026 k( 289) = ( 0.3636364 -0.0642824 0.1113404), wk = 0.0030053 k( 290) = ( 0.3636364 -0.0642824 0.2226809), wk = 0.0030053 k( 291) = ( 0.3636364 -0.0642824 0.3340213), wk = 0.0030053 k( 292) = ( 0.3636364 -0.0642824 0.4453618), wk = 0.0030053 k( 293) = ( 0.3636364 -0.0642824 0.5567022), wk = 0.0030053 k( 294) = ( 0.3636364 -0.0642824 -0.0000000), wk = 0.0015026 k( 295) = ( 0.3636364 0.0321412 0.1670107), wk = 0.0030053 k( 296) = ( 0.3636364 0.0321412 0.2783511), wk = 0.0030053 k( 297) = ( 0.3636364 0.0321412 0.3896915), wk = 0.0030053 k( 298) = ( 0.3636364 0.0321412 0.5010320), wk = 0.0030053 k( 299) = ( 0.3636364 0.0321412 0.6123724), wk = 0.0015026 k( 300) = ( 0.3636364 0.0321412 -0.0556702), wk = 0.0030053 k( 301) = ( 0.4545455 0.1607061 0.2783511), wk = 0.0030053 k( 302) = ( 0.4545455 0.1607061 0.3896915), wk = 0.0030053 k( 303) = ( 0.4545455 0.1607061 0.5010320), wk = 0.0030053 k( 304) = ( 0.4545455 0.1607061 0.6123724), wk = 0.0015026 k( 305) = ( 0.4545455 0.1607061 -0.1670107), wk = 0.0030053 k( 306) = ( 0.4545455 0.1607061 -0.0556702), wk = 0.0030053 k( 307) = ( 0.4545455 0.2571297 0.3340213), wk = 0.0030053 k( 308) = ( 0.4545455 0.2571297 0.4453618), wk = 0.0030053 k( 309) = ( 0.4545455 0.2571297 0.5567022), wk = 0.0030053 k( 310) = ( 0.4545455 0.2571297 -0.2226809), wk = 0.0030053 k( 311) = ( 0.4545455 0.2571297 -0.1113404), wk = 0.0030053 k( 312) = ( 0.4545455 0.2571297 -0.0000000), wk = 0.0015026 k( 313) = ( 0.4545455 0.3535534 0.3896915), wk = 0.0030053 k( 314) = ( 0.4545455 0.3535534 0.5010320), wk = 0.0030053 k( 315) = ( 0.4545455 0.3535534 0.6123724), wk = 0.0015026 k( 316) = ( 0.4545455 0.3535534 0.9463938), wk = 0.0030053 k( 317) = ( 0.4545455 0.3535534 -0.1670107), wk = 0.0030053 k( 318) = ( 0.4545455 0.3535534 -0.0556702), wk = 0.0030053 k( 319) = ( 0.4545455 0.4499770 0.4453618), wk = 0.0030053 k( 320) = ( 0.4545455 0.4499770 0.5567022), wk = 0.0030053 k( 321) = ( 0.4545455 0.4499770 0.8907235), wk = 0.0030053 k( 322) = ( 0.4545455 0.4499770 1.0020640), wk = 0.0030053 k( 323) = ( 0.4545455 0.4499770 -0.1113404), wk = 0.0030053 k( 324) = ( 0.4545455 0.4499770 -0.0000000), wk = 0.0015026 k( 325) = ( 0.4545455 0.5464007 0.5010320), wk = 0.0030053 k( 326) = ( 0.4545455 0.5464007 0.6123724), wk = 0.0015026 k( 327) = ( 0.4545455 0.5464007 0.8350533), wk = 0.0030053 k( 328) = ( 0.4545455 0.5464007 0.9463938), wk = 0.0030053 k( 329) = ( 0.4545455 0.5464007 1.0577342), wk = 0.0030053 k( 330) = ( 0.4545455 0.5464007 -0.0556702), wk = 0.0030053 k( 331) = ( 0.4545455 0.6428243 0.5567022), wk = 0.0030053 k( 332) = ( 0.4545455 0.6428243 0.7793831), wk = 0.0030053 k( 333) = ( 0.4545455 0.6428243 0.8907235), wk = 0.0030053 k( 334) = ( 0.4545455 0.6428243 1.0020640), wk = 0.0030053 k( 335) = ( 0.4545455 0.6428243 1.1134044), wk = 0.0030053 k( 336) = ( 0.4545455 0.6428243 -0.0000000), wk = 0.0015026 k( 337) = ( 0.4545455 -0.3214122 -0.0000000), wk = 0.0015026 k( 338) = ( 0.4545455 -0.3214122 0.1113404), wk = 0.0030053 k( 339) = ( 0.4545455 -0.3214122 0.2226809), wk = 0.0030053 k( 340) = ( 0.4545455 -0.3214122 0.3340213), wk = 0.0030053 k( 341) = ( 0.4545455 -0.3214122 0.4453618), wk = 0.0030053 k( 342) = ( 0.4545455 -0.3214122 0.5567022), wk = 0.0030053 k( 343) = ( 0.4545455 -0.2249885 0.0556702), wk = 0.0030053 k( 344) = ( 0.4545455 -0.2249885 0.1670107), wk = 0.0030053 k( 345) = ( 0.4545455 -0.2249885 0.2783511), wk = 0.0030053 k( 346) = ( 0.4545455 -0.2249885 0.3896915), wk = 0.0030053 k( 347) = ( 0.4545455 -0.2249885 0.5010320), wk = 0.0030053 k( 348) = ( 0.4545455 -0.2249885 0.6123724), wk = 0.0015026 k( 349) = ( 0.4545455 -0.1285649 0.1113404), wk = 0.0030053 k( 350) = ( 0.4545455 -0.1285649 0.2226809), wk = 0.0030053 k( 351) = ( 0.4545455 -0.1285649 0.3340213), wk = 0.0030053 k( 352) = ( 0.4545455 -0.1285649 0.4453618), wk = 0.0030053 k( 353) = ( 0.4545455 -0.1285649 0.5567022), wk = 0.0030053 k( 354) = ( 0.4545455 -0.1285649 -0.0000000), wk = 0.0015026 k( 355) = ( 0.4545455 -0.0321412 0.1670107), wk = 0.0030053 k( 356) = ( 0.4545455 -0.0321412 0.2783511), wk = 0.0030053 k( 357) = ( 0.4545455 -0.0321412 0.3896915), wk = 0.0030053 k( 358) = ( 0.4545455 -0.0321412 0.5010320), wk = 0.0030053 k( 359) = ( 0.4545455 -0.0321412 0.6123724), wk = 0.0015026 k( 360) = ( 0.4545455 -0.0321412 -0.0556702), wk = 0.0030053 k( 361) = ( 0.4545455 0.0642824 0.2226809), wk = 0.0030053 k( 362) = ( 0.4545455 0.0642824 0.3340213), wk = 0.0030053 k( 363) = ( 0.4545455 0.0642824 0.4453618), wk = 0.0030053 k( 364) = ( 0.4545455 0.0642824 0.5567022), wk = 0.0030053 k( 365) = ( 0.4545455 0.0642824 -0.1113404), wk = 0.0030053 k( 366) = ( 0.4545455 0.0642824 -0.0000000), wk = 0.0015026 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0030053 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0030053 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0030053 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0030053 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0030053 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0015026 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0030053 k( 14) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0030053 k( 15) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0030053 k( 16) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0030053 k( 17) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0030053 k( 18) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0015026 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0030053 k( 20) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0030053 k( 21) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0030053 k( 22) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0030053 k( 23) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0015026 k( 24) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0030053 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0030053 k( 26) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0030053 k( 27) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0030053 k( 28) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0030053 k( 29) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0030053 k( 30) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0015026 k( 31) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0030053 k( 32) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0030053 k( 33) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0030053 k( 34) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0015026 k( 35) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0030053 k( 36) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0030053 k( 37) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0030053 k( 38) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0030053 k( 39) = ( 0.0909091 0.0000000 0.1818182), wk = 0.0030053 k( 40) = ( 0.0909091 0.0000000 0.2727273), wk = 0.0030053 k( 41) = ( 0.0909091 0.0000000 0.3636364), wk = 0.0030053 k( 42) = ( 0.0909091 0.0000000 0.4545455), wk = 0.0015026 k( 43) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0030053 k( 44) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0030053 k( 45) = ( 0.0909091 0.0909091 0.1818182), wk = 0.0030053 k( 46) = ( 0.0909091 0.0909091 0.2727273), wk = 0.0030053 k( 47) = ( 0.0909091 0.0909091 0.3636364), wk = 0.0030053 k( 48) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0015026 k( 49) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0030053 k( 50) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0030053 k( 51) = ( 0.0909091 0.1818182 0.1818182), wk = 0.0030053 k( 52) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0030053 k( 53) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0015026 k( 54) = ( 0.0909091 0.1818182 -0.1818182), wk = 0.0030053 k( 55) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0030053 k( 56) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0030053 k( 57) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0030053 k( 58) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0030053 k( 59) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0030053 k( 60) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0015026 k( 61) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0030053 k( 62) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0030053 k( 63) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0030053 k( 64) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0015026 k( 65) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0030053 k( 66) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0030053 k( 67) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0030053 k( 68) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0030053 k( 69) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0030053 k( 70) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0030053 k( 71) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0030053 k( 72) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0015026 k( 73) = ( 0.0909091 -0.4545455 -0.0000000), wk = 0.0030053 k( 74) = ( 0.0909091 -0.4545455 0.0909091), wk = 0.0030053 k( 75) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0015026 k( 76) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0030053 k( 77) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0030053 k( 78) = ( 0.0909091 -0.4545455 -0.3636364), wk = 0.0030053 k( 79) = ( 0.0909091 -0.3636364 0.0000000), wk = 0.0030053 k( 80) = ( 0.0909091 -0.3636364 0.0909091), wk = 0.0030053 k( 81) = ( 0.0909091 -0.3636364 0.3636364), wk = 0.0030053 k( 82) = ( 0.0909091 -0.3636364 0.4545455), wk = 0.0030053 k( 83) = ( 0.0909091 -0.3636364 -0.4545455), wk = 0.0030053 k( 84) = ( 0.0909091 -0.3636364 -0.3636364), wk = 0.0015026 k( 85) = ( 0.0909091 -0.2727273 0.0000000), wk = 0.0030053 k( 86) = ( 0.0909091 -0.2727273 0.0909091), wk = 0.0015026 k( 87) = ( 0.0909091 -0.2727273 0.2727273), wk = 0.0030053 k( 88) = ( 0.0909091 -0.2727273 0.3636364), wk = 0.0030053 k( 89) = ( 0.0909091 -0.2727273 0.4545455), wk = 0.0030053 k( 90) = ( 0.0909091 -0.2727273 -0.4545455), wk = 0.0030053 k( 91) = ( 0.0909091 -0.1818182 -0.0000000), wk = 0.0030053 k( 92) = ( 0.0909091 -0.1818182 0.1818182), wk = 0.0030053 k( 93) = ( 0.0909091 -0.1818182 0.2727273), wk = 0.0030053 k( 94) = ( 0.0909091 -0.1818182 0.3636364), wk = 0.0030053 k( 95) = ( 0.0909091 -0.1818182 0.4545455), wk = 0.0030053 k( 96) = ( 0.0909091 -0.1818182 -0.4545455), wk = 0.0015026 k( 97) = ( 0.0909091 -0.0909091 0.0000000), wk = 0.0015026 k( 98) = ( 0.0909091 -0.0909091 0.0909091), wk = 0.0030053 k( 99) = ( 0.0909091 -0.0909091 0.1818182), wk = 0.0030053 k( 100) = ( 0.0909091 -0.0909091 0.2727273), wk = 0.0030053 k( 101) = ( 0.0909091 -0.0909091 0.3636364), wk = 0.0030053 k( 102) = ( 0.0909091 -0.0909091 0.4545455), wk = 0.0030053 k( 103) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0030053 k( 104) = ( 0.1818182 0.0000000 0.0909091), wk = 0.0030053 k( 105) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0030053 k( 106) = ( 0.1818182 0.0000000 0.2727273), wk = 0.0030053 k( 107) = ( 0.1818182 0.0000000 0.3636364), wk = 0.0030053 k( 108) = ( 0.1818182 0.0000000 -0.0909091), wk = 0.0015026 k( 109) = ( 0.1818182 0.0909091 0.0000000), wk = 0.0030053 k( 110) = ( 0.1818182 0.0909091 0.0909091), wk = 0.0030053 k( 111) = ( 0.1818182 0.0909091 0.1818182), wk = 0.0030053 k( 112) = ( 0.1818182 0.0909091 0.2727273), wk = 0.0030053 k( 113) = ( 0.1818182 0.0909091 0.3636364), wk = 0.0015026 k( 114) = ( 0.1818182 0.0909091 -0.1818182), wk = 0.0030053 k( 115) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0030053 k( 116) = ( 0.1818182 0.1818182 0.0909091), wk = 0.0030053 k( 117) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0030053 k( 118) = ( 0.1818182 0.1818182 0.2727273), wk = 0.0030053 k( 119) = ( 0.1818182 0.1818182 -0.2727273), wk = 0.0030053 k( 120) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0015026 k( 121) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0030053 k( 122) = ( 0.1818182 0.2727273 0.0909091), wk = 0.0030053 k( 123) = ( 0.1818182 0.2727273 0.1818182), wk = 0.0030053 k( 124) = ( 0.1818182 0.2727273 0.2727273), wk = 0.0015026 k( 125) = ( 0.1818182 0.2727273 -0.3636364), wk = 0.0030053 k( 126) = ( 0.1818182 0.2727273 -0.2727273), wk = 0.0030053 k( 127) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0030053 k( 128) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0030053 k( 129) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0030053 k( 130) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0030053 k( 131) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0030053 k( 132) = ( 0.1818182 0.3636364 -0.2727273), wk = 0.0015026 k( 133) = ( 0.1818182 0.4545455 -0.0000000), wk = 0.0030053 k( 134) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0030053 k( 135) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0015026 k( 136) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0030053 k( 137) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0030053 k( 138) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0030053 k( 139) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0030053 k( 140) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0030053 k( 141) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0030053 k( 142) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0030053 k( 143) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0030053 k( 144) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0015026 k( 145) = ( 0.1818182 -0.3636364 -0.0000000), wk = 0.0030053 k( 146) = ( 0.1818182 -0.3636364 0.0909091), wk = 0.0015026 k( 147) = ( 0.1818182 -0.3636364 0.2727273), wk = 0.0030053 k( 148) = ( 0.1818182 -0.3636364 0.3636364), wk = 0.0030053 k( 149) = ( 0.1818182 -0.3636364 0.4545455), wk = 0.0030053 k( 150) = ( 0.1818182 -0.3636364 -0.4545455), wk = 0.0030053 k( 151) = ( 0.1818182 -0.2727273 0.0000000), wk = 0.0030053 k( 152) = ( 0.1818182 -0.2727273 0.1818182), wk = 0.0030053 k( 153) = ( 0.1818182 -0.2727273 0.2727273), wk = 0.0030053 k( 154) = ( 0.1818182 -0.2727273 0.3636364), wk = 0.0030053 k( 155) = ( 0.1818182 -0.2727273 0.4545455), wk = 0.0030053 k( 156) = ( 0.1818182 -0.2727273 -0.4545455), wk = 0.0015026 k( 157) = ( 0.1818182 -0.1818182 -0.0000000), wk = 0.0015026 k( 158) = ( 0.1818182 -0.1818182 0.0909091), wk = 0.0030053 k( 159) = ( 0.1818182 -0.1818182 0.1818182), wk = 0.0030053 k( 160) = ( 0.1818182 -0.1818182 0.2727273), wk = 0.0030053 k( 161) = ( 0.1818182 -0.1818182 0.3636364), wk = 0.0030053 k( 162) = ( 0.1818182 -0.1818182 0.4545455), wk = 0.0030053 k( 163) = ( 0.1818182 -0.0909091 0.0000000), wk = 0.0030053 k( 164) = ( 0.1818182 -0.0909091 0.0909091), wk = 0.0030053 k( 165) = ( 0.1818182 -0.0909091 0.1818182), wk = 0.0030053 k( 166) = ( 0.1818182 -0.0909091 0.2727273), wk = 0.0030053 k( 167) = ( 0.1818182 -0.0909091 0.3636364), wk = 0.0030053 k( 168) = ( 0.1818182 -0.0909091 0.4545455), wk = 0.0015026 k( 169) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0030053 k( 170) = ( 0.2727273 -0.0000000 0.0909091), wk = 0.0030053 k( 171) = ( 0.2727273 -0.0000000 0.1818182), wk = 0.0030053 k( 172) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0030053 k( 173) = ( 0.2727273 -0.0000000 0.3636364), wk = 0.0015026 k( 174) = ( 0.2727273 -0.0000000 -0.1818182), wk = 0.0030053 k( 175) = ( 0.2727273 0.0909091 0.0000000), wk = 0.0030053 k( 176) = ( 0.2727273 0.0909091 0.0909091), wk = 0.0030053 k( 177) = ( 0.2727273 0.0909091 0.1818182), wk = 0.0030053 k( 178) = ( 0.2727273 0.0909091 0.2727273), wk = 0.0030053 k( 179) = ( 0.2727273 0.0909091 -0.2727273), wk = 0.0030053 k( 180) = ( 0.2727273 0.0909091 -0.1818182), wk = 0.0015026 k( 181) = ( 0.2727273 0.1818182 0.0000000), wk = 0.0030053 k( 182) = ( 0.2727273 0.1818182 0.0909091), wk = 0.0030053 k( 183) = ( 0.2727273 0.1818182 0.1818182), wk = 0.0030053 k( 184) = ( 0.2727273 0.1818182 0.2727273), wk = 0.0015026 k( 185) = ( 0.2727273 0.1818182 -0.3636364), wk = 0.0030053 k( 186) = ( 0.2727273 0.1818182 -0.2727273), wk = 0.0030053 k( 187) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0030053 k( 188) = ( 0.2727273 0.2727273 0.0909091), wk = 0.0030053 k( 189) = ( 0.2727273 0.2727273 0.1818182), wk = 0.0030053 k( 190) = ( 0.2727273 0.2727273 -0.4545455), wk = 0.0030053 k( 191) = ( 0.2727273 0.2727273 -0.3636364), wk = 0.0030053 k( 192) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0015026 k( 193) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0030053 k( 194) = ( 0.2727273 0.3636364 0.0909091), wk = 0.0030053 k( 195) = ( 0.2727273 0.3636364 0.1818182), wk = 0.0015026 k( 196) = ( 0.2727273 0.3636364 0.4545455), wk = 0.0030053 k( 197) = ( 0.2727273 0.3636364 -0.4545455), wk = 0.0030053 k( 198) = ( 0.2727273 0.3636364 -0.3636364), wk = 0.0030053 k( 199) = ( 0.2727273 0.4545455 0.0000000), wk = 0.0030053 k( 200) = ( 0.2727273 0.4545455 0.0909091), wk = 0.0030053 k( 201) = ( 0.2727273 0.4545455 0.3636364), wk = 0.0030053 k( 202) = ( 0.2727273 0.4545455 0.4545455), wk = 0.0030053 k( 203) = ( 0.2727273 0.4545455 -0.4545455), wk = 0.0030053 k( 204) = ( 0.2727273 0.4545455 -0.3636364), wk = 0.0015026 k( 205) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0030053 k( 206) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0015026 k( 207) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0030053 k( 208) = ( 0.2727273 -0.4545455 0.3636364), wk = 0.0030053 k( 209) = ( 0.2727273 -0.4545455 0.4545455), wk = 0.0030053 k( 210) = ( 0.2727273 -0.4545455 -0.4545455), wk = 0.0030053 k( 211) = ( 0.2727273 -0.3636364 0.0000000), wk = 0.0030053 k( 212) = ( 0.2727273 -0.3636364 0.1818182), wk = 0.0030053 k( 213) = ( 0.2727273 -0.3636364 0.2727273), wk = 0.0030053 k( 214) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0030053 k( 215) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0030053 k( 216) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0015026 k( 217) = ( 0.2727273 -0.2727273 0.0000000), wk = 0.0015026 k( 218) = ( 0.2727273 -0.2727273 0.0909091), wk = 0.0030053 k( 219) = ( 0.2727273 -0.2727273 0.1818182), wk = 0.0030053 k( 220) = ( 0.2727273 -0.2727273 0.2727273), wk = 0.0030053 k( 221) = ( 0.2727273 -0.2727273 0.3636364), wk = 0.0030053 k( 222) = ( 0.2727273 -0.2727273 0.4545455), wk = 0.0030053 k( 223) = ( 0.2727273 -0.1818182 0.0000000), wk = 0.0030053 k( 224) = ( 0.2727273 -0.1818182 0.0909091), wk = 0.0030053 k( 225) = ( 0.2727273 -0.1818182 0.1818182), wk = 0.0030053 k( 226) = ( 0.2727273 -0.1818182 0.2727273), wk = 0.0030053 k( 227) = ( 0.2727273 -0.1818182 0.3636364), wk = 0.0030053 k( 228) = ( 0.2727273 -0.1818182 0.4545455), wk = 0.0015026 k( 229) = ( 0.2727273 -0.0909091 0.0000000), wk = 0.0030053 k( 230) = ( 0.2727273 -0.0909091 0.0909091), wk = 0.0030053 k( 231) = ( 0.2727273 -0.0909091 0.1818182), wk = 0.0030053 k( 232) = ( 0.2727273 -0.0909091 0.2727273), wk = 0.0030053 k( 233) = ( 0.2727273 -0.0909091 0.3636364), wk = 0.0030053 k( 234) = ( 0.2727273 -0.0909091 -0.0909091), wk = 0.0015026 k( 235) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0030053 k( 236) = ( 0.3636364 0.0000000 0.0909091), wk = 0.0030053 k( 237) = ( 0.3636364 0.0000000 0.1818182), wk = 0.0030053 k( 238) = ( 0.3636364 0.0000000 0.2727273), wk = 0.0030053 k( 239) = ( 0.3636364 0.0000000 -0.2727273), wk = 0.0030053 k( 240) = ( 0.3636364 0.0000000 -0.1818182), wk = 0.0015026 k( 241) = ( 0.3636364 0.0909091 0.0000000), wk = 0.0030053 k( 242) = ( 0.3636364 0.0909091 0.0909091), wk = 0.0030053 k( 243) = ( 0.3636364 0.0909091 0.1818182), wk = 0.0030053 k( 244) = ( 0.3636364 0.0909091 0.2727273), wk = 0.0015026 k( 245) = ( 0.3636364 0.0909091 -0.3636364), wk = 0.0030053 k( 246) = ( 0.3636364 0.0909091 -0.2727273), wk = 0.0030053 k( 247) = ( 0.3636364 0.1818182 0.0000000), wk = 0.0030053 k( 248) = ( 0.3636364 0.1818182 0.0909091), wk = 0.0030053 k( 249) = ( 0.3636364 0.1818182 0.1818182), wk = 0.0030053 k( 250) = ( 0.3636364 0.1818182 -0.4545455), wk = 0.0030053 k( 251) = ( 0.3636364 0.1818182 -0.3636364), wk = 0.0030053 k( 252) = ( 0.3636364 0.1818182 -0.2727273), wk = 0.0015026 k( 253) = ( 0.3636364 0.2727273 -0.0000000), wk = 0.0030053 k( 254) = ( 0.3636364 0.2727273 0.0909091), wk = 0.0030053 k( 255) = ( 0.3636364 0.2727273 0.1818182), wk = 0.0015026 k( 256) = ( 0.3636364 0.2727273 0.4545455), wk = 0.0030053 k( 257) = ( 0.3636364 0.2727273 -0.4545455), wk = 0.0030053 k( 258) = ( 0.3636364 0.2727273 -0.3636364), wk = 0.0030053 k( 259) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0030053 k( 260) = ( 0.3636364 0.3636364 0.0909091), wk = 0.0030053 k( 261) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0030053 k( 262) = ( 0.3636364 0.3636364 0.4545455), wk = 0.0030053 k( 263) = ( 0.3636364 0.3636364 -0.4545455), wk = 0.0030053 k( 264) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0015026 k( 265) = ( 0.3636364 0.4545455 0.0000000), wk = 0.0030053 k( 266) = ( 0.3636364 0.4545455 0.0909091), wk = 0.0015026 k( 267) = ( 0.3636364 0.4545455 0.2727273), wk = 0.0030053 k( 268) = ( 0.3636364 0.4545455 0.3636364), wk = 0.0030053 k( 269) = ( 0.3636364 0.4545455 0.4545455), wk = 0.0030053 k( 270) = ( 0.3636364 0.4545455 -0.4545455), wk = 0.0030053 k( 271) = ( 0.3636364 -0.4545455 -0.0000000), wk = 0.0030053 k( 272) = ( 0.3636364 -0.4545455 0.1818182), wk = 0.0030053 k( 273) = ( 0.3636364 -0.4545455 0.2727273), wk = 0.0030053 k( 274) = ( 0.3636364 -0.4545455 0.3636364), wk = 0.0030053 k( 275) = ( 0.3636364 -0.4545455 0.4545455), wk = 0.0030053 k( 276) = ( 0.3636364 -0.4545455 -0.4545455), wk = 0.0015026 k( 277) = ( 0.3636364 -0.3636364 0.0000000), wk = 0.0015026 k( 278) = ( 0.3636364 -0.3636364 0.0909091), wk = 0.0030053 k( 279) = ( 0.3636364 -0.3636364 0.1818182), wk = 0.0030053 k( 280) = ( 0.3636364 -0.3636364 0.2727273), wk = 0.0030053 k( 281) = ( 0.3636364 -0.3636364 0.3636364), wk = 0.0030053 k( 282) = ( 0.3636364 -0.3636364 0.4545455), wk = 0.0030053 k( 283) = ( 0.3636364 -0.2727273 0.0000000), wk = 0.0030053 k( 284) = ( 0.3636364 -0.2727273 0.0909091), wk = 0.0030053 k( 285) = ( 0.3636364 -0.2727273 0.1818182), wk = 0.0030053 k( 286) = ( 0.3636364 -0.2727273 0.2727273), wk = 0.0030053 k( 287) = ( 0.3636364 -0.2727273 0.3636364), wk = 0.0030053 k( 288) = ( 0.3636364 -0.2727273 0.4545455), wk = 0.0015026 k( 289) = ( 0.3636364 -0.1818182 0.0000000), wk = 0.0030053 k( 290) = ( 0.3636364 -0.1818182 0.0909091), wk = 0.0030053 k( 291) = ( 0.3636364 -0.1818182 0.1818182), wk = 0.0030053 k( 292) = ( 0.3636364 -0.1818182 0.2727273), wk = 0.0030053 k( 293) = ( 0.3636364 -0.1818182 0.3636364), wk = 0.0030053 k( 294) = ( 0.3636364 -0.1818182 -0.0909091), wk = 0.0015026 k( 295) = ( 0.3636364 -0.0909091 0.0000000), wk = 0.0030053 k( 296) = ( 0.3636364 -0.0909091 0.0909091), wk = 0.0030053 k( 297) = ( 0.3636364 -0.0909091 0.1818182), wk = 0.0030053 k( 298) = ( 0.3636364 -0.0909091 0.2727273), wk = 0.0030053 k( 299) = ( 0.3636364 -0.0909091 0.3636364), wk = 0.0015026 k( 300) = ( 0.3636364 -0.0909091 -0.1818182), wk = 0.0030053 k( 301) = ( 0.4545455 -0.0000000 0.0000000), wk = 0.0030053 k( 302) = ( 0.4545455 -0.0000000 0.0909091), wk = 0.0030053 k( 303) = ( 0.4545455 -0.0000000 0.1818182), wk = 0.0030053 k( 304) = ( 0.4545455 -0.0000000 0.2727273), wk = 0.0015026 k( 305) = ( 0.4545455 -0.0000000 -0.3636364), wk = 0.0030053 k( 306) = ( 0.4545455 -0.0000000 -0.2727273), wk = 0.0030053 k( 307) = ( 0.4545455 0.0909091 0.0000000), wk = 0.0030053 k( 308) = ( 0.4545455 0.0909091 0.0909091), wk = 0.0030053 k( 309) = ( 0.4545455 0.0909091 0.1818182), wk = 0.0030053 k( 310) = ( 0.4545455 0.0909091 -0.4545455), wk = 0.0030053 k( 311) = ( 0.4545455 0.0909091 -0.3636364), wk = 0.0030053 k( 312) = ( 0.4545455 0.0909091 -0.2727273), wk = 0.0015026 k( 313) = ( 0.4545455 0.1818182 0.0000000), wk = 0.0030053 k( 314) = ( 0.4545455 0.1818182 0.0909091), wk = 0.0030053 k( 315) = ( 0.4545455 0.1818182 0.1818182), wk = 0.0015026 k( 316) = ( 0.4545455 0.1818182 0.4545455), wk = 0.0030053 k( 317) = ( 0.4545455 0.1818182 -0.4545455), wk = 0.0030053 k( 318) = ( 0.4545455 0.1818182 -0.3636364), wk = 0.0030053 k( 319) = ( 0.4545455 0.2727273 0.0000000), wk = 0.0030053 k( 320) = ( 0.4545455 0.2727273 0.0909091), wk = 0.0030053 k( 321) = ( 0.4545455 0.2727273 0.3636364), wk = 0.0030053 k( 322) = ( 0.4545455 0.2727273 0.4545455), wk = 0.0030053 k( 323) = ( 0.4545455 0.2727273 -0.4545455), wk = 0.0030053 k( 324) = ( 0.4545455 0.2727273 -0.3636364), wk = 0.0015026 k( 325) = ( 0.4545455 0.3636364 0.0000000), wk = 0.0030053 k( 326) = ( 0.4545455 0.3636364 0.0909091), wk = 0.0015026 k( 327) = ( 0.4545455 0.3636364 0.2727273), wk = 0.0030053 k( 328) = ( 0.4545455 0.3636364 0.3636364), wk = 0.0030053 k( 329) = ( 0.4545455 0.3636364 0.4545455), wk = 0.0030053 k( 330) = ( 0.4545455 0.3636364 -0.4545455), wk = 0.0030053 k( 331) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0030053 k( 332) = ( 0.4545455 0.4545455 0.1818182), wk = 0.0030053 k( 333) = ( 0.4545455 0.4545455 0.2727273), wk = 0.0030053 k( 334) = ( 0.4545455 0.4545455 0.3636364), wk = 0.0030053 k( 335) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0030053 k( 336) = ( 0.4545455 0.4545455 -0.4545455), wk = 0.0015026 k( 337) = ( 0.4545455 -0.4545455 0.0000000), wk = 0.0015026 k( 338) = ( 0.4545455 -0.4545455 0.0909091), wk = 0.0030053 k( 339) = ( 0.4545455 -0.4545455 0.1818182), wk = 0.0030053 k( 340) = ( 0.4545455 -0.4545455 0.2727273), wk = 0.0030053 k( 341) = ( 0.4545455 -0.4545455 0.3636364), wk = 0.0030053 k( 342) = ( 0.4545455 -0.4545455 0.4545455), wk = 0.0030053 k( 343) = ( 0.4545455 -0.3636364 0.0000000), wk = 0.0030053 k( 344) = ( 0.4545455 -0.3636364 0.0909091), wk = 0.0030053 k( 345) = ( 0.4545455 -0.3636364 0.1818182), wk = 0.0030053 k( 346) = ( 0.4545455 -0.3636364 0.2727273), wk = 0.0030053 k( 347) = ( 0.4545455 -0.3636364 0.3636364), wk = 0.0030053 k( 348) = ( 0.4545455 -0.3636364 0.4545455), wk = 0.0015026 k( 349) = ( 0.4545455 -0.2727273 0.0000000), wk = 0.0030053 k( 350) = ( 0.4545455 -0.2727273 0.0909091), wk = 0.0030053 k( 351) = ( 0.4545455 -0.2727273 0.1818182), wk = 0.0030053 k( 352) = ( 0.4545455 -0.2727273 0.2727273), wk = 0.0030053 k( 353) = ( 0.4545455 -0.2727273 0.3636364), wk = 0.0030053 k( 354) = ( 0.4545455 -0.2727273 -0.0909091), wk = 0.0015026 k( 355) = ( 0.4545455 -0.1818182 0.0000000), wk = 0.0030053 k( 356) = ( 0.4545455 -0.1818182 0.0909091), wk = 0.0030053 k( 357) = ( 0.4545455 -0.1818182 0.1818182), wk = 0.0030053 k( 358) = ( 0.4545455 -0.1818182 0.2727273), wk = 0.0030053 k( 359) = ( 0.4545455 -0.1818182 0.3636364), wk = 0.0015026 k( 360) = ( 0.4545455 -0.1818182 -0.1818182), wk = 0.0030053 k( 361) = ( 0.4545455 -0.0909091 0.0000000), wk = 0.0030053 k( 362) = ( 0.4545455 -0.0909091 0.0909091), wk = 0.0030053 k( 363) = ( 0.4545455 -0.0909091 0.1818182), wk = 0.0030053 k( 364) = ( 0.4545455 -0.0909091 0.2727273), wk = 0.0030053 k( 365) = ( 0.4545455 -0.0909091 -0.2727273), wk = 0.0030053 k( 366) = ( 0.4545455 -0.0909091 -0.1818182), wk = 0.0015026 Dense grid: 9453 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 5017 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 42, 22) NL pseudopotentials 0.01 Mb ( 21, 34) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 264) G-vector shells 0.00 Mb ( 73) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 42, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 13.99910, renormalised to 14.00000 Starting wfc are 20 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 14.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.4 secs total energy = -139.55082755 Ry Harris-Foulkes estimate = -139.57960428 Ry estimated scf accuracy < 0.04566186 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.6 secs total energy = -139.56181756 Ry Harris-Foulkes estimate = -139.56606901 Ry estimated scf accuracy < 0.00710674 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 26.4 secs total energy = -139.56345983 Ry Harris-Foulkes estimate = -139.56348778 Ry estimated scf accuracy < 0.00015982 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.6 total cpu time spent up to now is 33.0 secs total energy = -139.56348418 Ry Harris-Foulkes estimate = -139.56348451 Ry estimated scf accuracy < 0.00000152 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.9 total cpu time spent up to now is 38.5 secs total energy = -139.56348433 Ry Harris-Foulkes estimate = -139.56348436 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 627 PWs) bands (ev): -39.6733 -39.6733 -14.7105 -14.7105 -12.1150 -12.1150 -12.1150 -12.1150 14.3188 14.3188 20.1560 20.1560 20.1560 20.1560 20.2962 20.2962 23.2654 23.2654 23.2654 23.2654 36.5657 36.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 621 PWs) bands (ev): -39.6517 -39.6517 -14.7581 -14.7581 -12.2097 -12.2097 -12.1335 -12.1335 14.6814 14.6814 19.9881 19.9881 20.1607 20.1607 20.5617 20.5617 22.9876 22.9876 23.2734 23.2734 36.8203 36.8203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 629 PWs) bands (ev): -39.5945 -39.5945 -14.8933 -14.8933 -12.4506 -12.4506 -12.1813 -12.1813 15.6049 15.6049 19.4945 19.4945 19.9835 19.9835 21.5532 21.5532 22.6624 22.6624 23.3295 23.3295 37.0744 37.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 627 PWs) bands (ev): -39.5181 -39.5181 -15.0856 -15.0856 -12.7374 -12.7374 -12.2391 -12.2391 16.4313 16.4313 18.9133 18.9133 20.1362 20.1362 22.7957 22.7957 23.0751 23.0751 23.4897 23.4897 36.1962 36.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 628 PWs) bands (ev): -39.4471 -39.4471 -15.2776 -15.2776 -12.9747 -12.9747 -12.2876 -12.2876 16.4596 16.4596 18.4357 18.4357 21.3866 21.3866 23.1831 23.1831 23.7150 23.7150 24.8388 24.8388 34.7348 34.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 626 PWs) bands (ev): -39.4043 -39.4043 -15.3980 -15.3980 -13.1045 -13.1045 -12.3148 -12.3148 16.2409 16.2409 18.1726 18.1726 22.8406 22.8406 23.3913 23.3913 23.9081 23.9081 26.1880 26.1880 33.6137 33.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.0557 ( 621 PWs) bands (ev): -39.6517 -39.6517 -14.7581 -14.7581 -12.2097 -12.2097 -12.1335 -12.1335 14.6814 14.6814 19.9881 19.9881 20.1607 20.1607 20.5617 20.5617 22.9876 22.9876 23.2734 23.2734 36.8203 36.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.1670 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.2784 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0964 0.3897 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0964 0.5010 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.6124 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1120 33.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.1113 ( 629 PWs) bands (ev): -39.5945 -39.5945 -14.8933 -14.8933 -12.4506 -12.4506 -12.1813 -12.1813 15.6049 15.6049 19.4945 19.4945 19.9835 19.9835 21.5532 21.5532 22.6624 22.6624 23.3295 23.3295 37.0744 37.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.2227 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.3340 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928 0.4454 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.5567 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.0000 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.1670 ( 627 PWs) bands (ev): -39.5181 -39.5181 -15.0856 -15.0856 -12.7374 -12.7374 -12.2391 -12.2391 16.4313 16.4313 18.9133 18.9133 20.1362 20.1362 22.7957 22.7957 23.0751 23.0751 23.4897 23.4897 36.1962 36.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.2784 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.3897 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.5010 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.6124 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893-0.0557 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857 0.2227 ( 628 PWs) bands (ev): -39.4471 -39.4471 -15.2776 -15.2776 -12.9747 -12.9747 -12.2876 -12.2876 16.4596 16.4596 18.4357 18.4357 21.3866 21.3866 23.1831 23.1831 23.7150 23.7150 24.8388 24.8388 34.7348 34.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.3340 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.4454 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857 0.5567 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857-0.1113 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857-0.0000 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4821 0.2784 ( 626 PWs) bands (ev): -39.4043 -39.4043 -15.3980 -15.3980 -13.1045 -13.1045 -12.3148 -12.3148 16.2409 16.2409 18.1726 18.1726 22.8406 22.8406 23.3913 23.3913 23.9081 23.9081 26.1880 26.1880 33.6128 33.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.3897 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1121 33.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.5010 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4821 0.6124 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4821-0.1670 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821-0.0557 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.0557 ( 621 PWs) bands (ev): -39.6517 -39.6517 -14.7581 -14.7581 -12.2097 -12.2097 -12.1335 -12.1335 14.6814 14.6814 19.9881 19.9881 20.1607 20.1607 20.5617 20.5617 22.9876 22.9876 23.2734 23.2734 36.8203 36.8203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.1670 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.2784 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.3897 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.5010 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.6124 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1120 33.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.1113 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.2227 ( 616 PWs) bands (ev): -39.5618 -39.5618 -14.9744 -14.9744 -12.5726 -12.5726 -12.2112 -12.2112 16.1909 16.1909 19.2858 19.2858 19.2912 19.2912 22.6965 22.6965 23.0198 23.0198 23.1266 23.1266 38.0637 38.0646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.3340 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7929 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.4454 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.5567 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286-0.0000 ( 623 PWs) bands (ev): -39.6310 -39.6310 -14.8029 -14.8029 -12.2584 -12.2584 -12.1951 -12.1951 15.0327 15.0327 20.1284 20.1284 20.2127 20.2127 20.5390 20.5390 22.3514 22.3514 23.5976 23.5976 37.3173 37.3174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.1670 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.2784 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7929 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.3897 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.5010 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.6124 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250-0.0557 ( 623 PWs) bands (ev): -39.5747 -39.5747 -14.9297 -14.9297 -12.4771 -12.4771 -12.2572 -12.2572 15.9288 15.9288 19.7991 19.7991 20.0543 20.0543 21.4270 21.4270 21.7576 21.7576 23.8675 23.8675 37.7631 37.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.2227 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.3340 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.4454 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.5567 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214-0.1113 ( 620 PWs) bands (ev): -39.4999 -39.4999 -15.1103 -15.1103 -12.7562 -12.7562 -12.3149 -12.3149 16.7516 16.7516 19.2528 19.2528 19.8781 19.8781 22.0136 22.0136 22.9612 22.9612 24.1156 24.1156 36.4742 36.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214-0.0000 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.2784 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.3897 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.5010 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.6124 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.1670 ( 625 PWs) bands (ev): -39.4307 -39.4307 -15.2908 -15.2908 -12.9899 -12.9899 -12.3618 -12.3618 16.7672 16.7672 18.7953 18.7953 20.4714 20.4714 22.6707 22.6707 24.5667 24.5667 24.7704 24.7704 34.8351 34.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.0557 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.3340 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1120 33.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.4454 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.5567 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.2227 ( 622 PWs) bands (ev): -39.3889 -39.3889 -15.4041 -15.4041 -13.1186 -13.1186 -12.3874 -12.3874 16.5219 16.5219 18.5419 18.5419 21.2238 21.2238 22.7573 22.7573 25.6183 25.6183 26.1222 26.1222 33.4587 33.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.1113 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.0000 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.2227 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.1113 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.0000 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.3340 ( 622 PWs) bands (ev): -39.3889 -39.3889 -15.4041 -15.4041 -13.1186 -13.1186 -12.3874 -12.3874 16.5219 16.5219 18.5419 18.5419 21.2238 21.2238 22.7573 22.7573 25.6183 25.6183 26.1222 26.1222 33.4587 33.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.7794 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.6680 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.1670 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.0557 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7929 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.2784 ( 625 PWs) bands (ev): -39.4307 -39.4307 -15.2908 -15.2908 -12.9899 -12.9899 -12.3618 -12.3618 16.7672 16.7672 18.7953 18.7953 20.4714 20.4714 22.6707 22.6707 24.5667 24.5667 24.7704 24.7704 34.8351 34.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.3897 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.7237 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.6124 ( 616 PWs) bands (ev): -39.3385 -39.3385 -15.4346 -15.4346 -13.2138 -13.2138 -12.5909 -12.5909 18.2938 18.2938 18.6715 18.6715 18.7155 18.7155 23.7546 23.7546 23.8650 23.8650 31.9883 31.9883 32.2524 32.2524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571-0.1113 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.0000 ( 616 PWs) bands (ev): -39.5618 -39.5618 -14.9744 -14.9744 -12.5726 -12.5726 -12.2112 -12.2112 16.1909 16.1909 19.2858 19.2858 19.2912 19.2912 22.6965 22.6965 23.0198 23.0198 23.1266 23.1266 38.0636 38.0637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.2227 ( 620 PWs) bands (ev): -39.4999 -39.4999 -15.1103 -15.1103 -12.7562 -12.7562 -12.3149 -12.3149 16.7516 16.7516 19.2528 19.2528 19.8781 19.8781 22.0136 22.0136 22.9612 22.9612 24.1156 24.1156 36.4742 36.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.3340 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.4454 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571-0.6680 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.0557 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.1670 ( 623 PWs) bands (ev): -39.5747 -39.5747 -14.9297 -14.9297 -12.4771 -12.4771 -12.2572 -12.2572 15.9288 15.9288 19.7991 19.7991 20.0543 20.0543 21.4270 21.4270 21.7576 21.7576 23.8675 23.8675 37.7631 37.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.2784 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.3897 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.5010 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.6124 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643-0.0000 ( 621 PWs) bands (ev): -39.6517 -39.6517 -14.7581 -14.7581 -12.2097 -12.2097 -12.1335 -12.1335 14.6814 14.6814 19.9881 19.9881 20.1607 20.1607 20.5617 20.5617 22.9876 22.9876 23.2734 23.2734 36.8203 36.8212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.1113 ( 623 PWs) bands (ev): -39.6310 -39.6310 -14.8029 -14.8029 -12.2584 -12.2584 -12.1951 -12.1951 15.0327 15.0327 20.1284 20.1284 20.2127 20.2127 20.5390 20.5390 22.3514 22.3514 23.5976 23.5976 37.3173 37.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.2227 ( 623 PWs) bands (ev): -39.5747 -39.5747 -14.9297 -14.9297 -12.4771 -12.4771 -12.2572 -12.2572 15.9288 15.9288 19.7991 19.7991 20.0543 20.0543 21.4270 21.4270 21.7576 21.7576 23.8675 23.8675 37.7631 37.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.3340 ( 620 PWs) bands (ev): -39.4999 -39.4999 -15.1103 -15.1103 -12.7562 -12.7562 -12.3149 -12.3149 16.7516 16.7516 19.2528 19.2528 19.8781 19.8781 22.0136 22.0136 22.9612 22.9612 24.1156 24.1156 36.4742 36.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.4454 ( 625 PWs) bands (ev): -39.4307 -39.4307 -15.2908 -15.2908 -12.9899 -12.9899 -12.3618 -12.3618 16.7672 16.7672 18.7953 18.7953 20.4714 20.4714 22.6707 22.6707 24.5667 24.5667 24.7704 24.7704 34.8351 34.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.5567 ( 622 PWs) bands (ev): -39.3889 -39.3889 -15.4041 -15.4041 -13.1186 -13.1186 -12.3874 -12.3874 16.5219 16.5219 18.5419 18.5419 21.2238 21.2238 22.7573 22.7573 25.6183 25.6183 26.1222 26.1222 33.4587 33.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.1113 ( 629 PWs) bands (ev): -39.5945 -39.5945 -14.8933 -14.8933 -12.4506 -12.4506 -12.1813 -12.1813 15.6049 15.6049 19.4945 19.4945 19.9835 19.9835 21.5532 21.5532 22.6624 22.6624 23.3295 23.3295 37.0744 37.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.2227 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.3340 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.4454 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.5567 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643-0.0000 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.1670 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.2784 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7928 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.3897 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.5010 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.6124 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607-0.0557 ( 623 PWs) bands (ev): -39.5747 -39.5747 -14.9297 -14.9297 -12.4771 -12.4771 -12.2572 -12.2572 15.9288 15.9288 19.7991 19.7991 20.0543 20.0543 21.4270 21.4270 21.7576 21.7576 23.8675 23.8675 37.7631 37.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.2227 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.3340 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.4454 ( 625 PWs) bands (ev): -39.4052 -39.4052 -15.3306 -15.3306 -13.0174 -13.0174 -12.5488 -12.5488 18.3805 18.3805 18.4494 18.4494 19.1179 19.1179 23.7371 23.7371 23.8392 23.8392 28.9303 28.9303 34.0645 34.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.5567 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571-0.1113 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571-0.0000 ( 615 PWs) bands (ev): -39.5215 -39.5215 -15.0335 -15.0335 -12.5831 -12.5831 -12.4135 -12.4135 16.7359 16.7359 20.3235 20.3235 20.3390 20.3390 20.4764 20.4764 21.4696 21.4696 24.3735 24.3735 38.8306 38.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6422 0.6422 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.2784 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.3897 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.5010 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.6124 ( 631 PWs) bands (ev): -39.3779 -39.3779 -15.3553 -15.3553 -12.9947 -12.9947 -12.7747 -12.7747 18.3860 18.3860 19.1327 19.1327 19.2181 19.2181 23.9996 23.9996 24.0509 24.0509 31.3974 31.3974 32.6186 32.6191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.1670 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.0557 ( 619 PWs) bands (ev): -39.4518 -39.4518 -15.1829 -15.1829 -12.8069 -12.8069 -12.5062 -12.5062 17.4923 17.4923 19.2589 19.2589 20.1931 20.1931 21.1455 21.1455 22.7176 22.7176 24.7994 24.7994 36.6641 36.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.3340 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.4454 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.5567 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.2227 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.1113 ( 620 PWs) bands (ev): -39.3868 -39.3868 -15.3330 -15.3330 -13.0237 -13.0237 -12.5546 -12.5546 17.4484 17.4484 19.0633 19.0633 19.8330 19.8330 21.8367 21.8367 24.4930 24.4930 25.7732 25.7732 35.2283 35.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500-0.0000 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.3897 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.5010 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.6124 ( 625 PWs) bands (ev): -39.4052 -39.4052 -15.3306 -15.3306 -13.0174 -13.0174 -12.5488 -12.5488 18.3805 18.3805 18.4494 18.4494 19.1179 19.1179 23.7371 23.7371 23.8392 23.8392 28.9303 28.9303 34.0645 34.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.9464 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.1670 ( 625 PWs) bands (ev): -39.3481 -39.3481 -15.4279 -15.4279 -13.1476 -13.1476 -12.5776 -12.5776 17.0967 17.0967 19.3718 19.3718 19.6153 19.6153 21.8673 21.8673 25.9273 25.9273 27.5115 27.5115 33.2749 33.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.0557 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.1670 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.0557 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178 0.2784 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178 0.3897 ( 625 PWs) bands (ev): -39.3481 -39.3481 -15.4279 -15.4279 -13.1476 -13.1476 -12.5776 -12.5776 17.0967 17.0967 19.3718 19.3718 19.6153 19.6153 21.8673 21.8673 25.9273 25.9273 27.5115 27.5115 33.2749 33.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.7237 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.6124 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214-0.1113 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.0000 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7929 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.2227 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.3340 ( 620 PWs) bands (ev): -39.3868 -39.3868 -15.3330 -15.3330 -13.0237 -13.0237 -12.5546 -12.5546 17.4484 17.4484 19.0633 19.0633 19.8330 19.8330 21.8367 21.8367 24.4930 24.4930 25.7732 25.7732 35.2283 35.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.4454 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214-0.6680 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250-0.0557 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.1670 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.2784 ( 619 PWs) bands (ev): -39.4518 -39.4518 -15.1829 -15.1829 -12.8069 -12.8069 -12.5062 -12.5062 17.4923 17.4923 19.2589 19.2589 20.1931 20.1931 21.1455 21.1455 22.7176 22.7176 24.7994 24.7994 36.6641 36.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.3897 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250 0.5010 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.2250-0.6124 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.0000 ( 629 PWs) bands (ev): -39.5945 -39.5945 -14.8933 -14.8933 -12.4506 -12.4506 -12.1813 -12.1813 15.6049 15.6049 19.4945 19.4945 19.9835 19.9835 21.5532 21.5532 22.6624 22.6624 23.3295 23.3295 37.0744 37.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.1113 ( 623 PWs) bands (ev): -39.5747 -39.5747 -14.9297 -14.9297 -12.4771 -12.4771 -12.2572 -12.2572 15.9288 15.9288 19.7991 19.7991 20.0543 20.0543 21.4270 21.4270 21.7576 21.7576 23.8675 23.8675 37.7631 37.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.2227 ( 615 PWs) bands (ev): -39.5215 -39.5215 -15.0335 -15.0335 -12.5831 -12.5831 -12.4135 -12.4135 16.7359 16.7359 20.3235 20.3235 20.3390 20.3390 20.4764 20.4764 21.4696 21.4696 24.3735 24.3735 38.3151 38.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6422 0.6422 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.3340 ( 619 PWs) bands (ev): -39.4518 -39.4518 -15.1829 -15.1829 -12.8069 -12.8069 -12.5062 -12.5062 17.4923 17.4923 19.2589 19.2589 20.1931 20.1931 21.1455 21.1455 22.7176 22.7176 24.7994 24.7994 36.6641 36.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.4454 ( 620 PWs) bands (ev): -39.3868 -39.3868 -15.3330 -15.3330 -13.0237 -13.0237 -12.5546 -12.5546 17.4484 17.4484 19.0633 19.0633 19.8330 19.8330 21.8367 21.8367 24.4930 24.4930 25.7732 25.7732 35.2283 35.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.1286 0.5567 ( 625 PWs) bands (ev): -39.3481 -39.3481 -15.4279 -15.4279 -13.1476 -13.1476 -12.5776 -12.5776 17.0967 17.0967 19.3718 19.3718 19.6153 19.6153 21.8673 21.8673 25.9273 25.9273 27.5115 27.5115 33.2749 33.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.0557 ( 629 PWs) bands (ev): -39.6126 -39.6126 -14.8494 -14.8494 -12.3725 -12.3725 -12.1722 -12.1722 15.3401 15.3401 19.7450 19.7450 19.8735 19.8735 21.3020 21.3020 22.6091 22.6091 23.3861 23.3861 37.3043 37.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.1670 ( 623 PWs) bands (ev): -39.5747 -39.5747 -14.9297 -14.9297 -12.4771 -12.4771 -12.2572 -12.2572 15.9288 15.9288 19.7991 19.7991 20.0543 20.0543 21.4270 21.4270 21.7576 21.7576 23.8675 23.8675 37.7631 37.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.2784 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.3897 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.5010 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.6124 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.1670 ( 627 PWs) bands (ev): -39.5181 -39.5181 -15.0856 -15.0856 -12.7374 -12.7374 -12.2391 -12.2391 16.4313 16.4313 18.9133 18.9133 20.1362 20.1362 22.7957 22.7957 23.0751 23.0751 23.4897 23.4897 36.1962 36.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.2784 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.3897 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.5010 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.6124 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964-0.0557 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.2227 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.3340 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.4454 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.5567 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928-0.1113 ( 620 PWs) bands (ev): -39.4999 -39.4999 -15.1103 -15.1103 -12.7562 -12.7562 -12.3149 -12.3149 16.7516 16.7516 19.2528 19.2528 19.8781 19.8781 22.0136 22.0136 22.9612 22.9612 24.1156 24.1156 36.4742 36.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928-0.0000 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.2784 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.3897 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.5010 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.6124 ( 631 PWs) bands (ev): -39.3779 -39.3779 -15.3553 -15.3553 -12.9947 -12.9947 -12.7747 -12.7747 18.3860 18.3860 19.1327 19.1327 19.2181 19.2181 23.9996 23.9996 24.0509 24.0509 31.3974 31.3974 32.6186 32.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.1670 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.0557 ( 619 PWs) bands (ev): -39.4518 -39.4518 -15.1829 -15.1829 -12.8069 -12.8069 -12.5062 -12.5062 17.4923 17.4923 19.2589 19.2589 20.1931 20.1931 21.1455 21.1455 22.7176 22.7176 24.7994 24.7994 36.6641 36.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.3340 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.4454 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.5567 ( 631 PWs) bands (ev): -39.3779 -39.3779 -15.3553 -15.3553 -12.9947 -12.9947 -12.7747 -12.7747 18.3860 18.3860 19.1327 19.1327 19.2181 19.2181 23.9996 23.9996 24.0509 24.0509 31.3974 31.3974 32.6186 32.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.2227 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.1113 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857-0.0000 ( 615 PWs) bands (ev): -39.3880 -39.3880 -15.2912 -15.2912 -12.8990 -12.8990 -12.7050 -12.7050 17.9506 17.9506 18.4127 18.4127 21.1767 21.1767 21.3237 21.3237 22.8534 22.8534 25.3960 25.3960 36.9677 36.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.3897 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.5010 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.6124 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821 0.9464 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.1670 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.0557 ( 627 PWs) bands (ev): -39.3295 -39.3295 -15.4037 -15.4037 -13.0550 -13.0550 -12.7923 -12.7923 17.5950 17.5950 17.9448 17.9448 21.3858 21.3858 21.9189 21.9189 24.2452 24.2452 26.6143 26.6143 35.9591 35.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.4454 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.5567 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.8907 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 1.0021 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785-0.1113 ( 626 PWs) bands (ev): -39.2941 -39.2941 -15.4759 -15.4759 -13.1654 -13.1654 -12.8158 -12.8158 17.1408 17.1408 17.8632 17.8632 21.2799 21.2799 22.1301 22.1301 25.6962 25.6962 28.8186 28.8186 33.0627 33.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785-0.0000 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857-0.1113 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.0000 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.2227 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.3340 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.4454 ( 626 PWs) bands (ev): -39.2941 -39.2941 -15.4759 -15.4759 -13.1654 -13.1654 -12.8158 -12.8158 17.1408 17.1408 17.8632 17.8632 21.2799 21.2799 22.1301 22.1301 25.6962 25.6962 28.8186 28.8186 33.0627 33.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857-0.6680 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893-0.0557 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.1670 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.2784 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.3897 ( 627 PWs) bands (ev): -39.3295 -39.3295 -15.4037 -15.4037 -13.0550 -13.0550 -12.7923 -12.7923 17.5950 17.5950 17.9448 17.9448 21.3858 21.3858 21.9189 21.9189 24.2452 24.2452 26.6143 26.6143 35.9591 35.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.5010 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893-0.6124 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.0000 ( 627 PWs) bands (ev): -39.5181 -39.5181 -15.0856 -15.0856 -12.7374 -12.7374 -12.2391 -12.2391 16.4313 16.4313 18.9133 18.9133 20.1362 20.1362 22.7957 22.7957 23.0751 23.0751 23.4897 23.4897 36.1962 36.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.1113 ( 620 PWs) bands (ev): -39.4999 -39.4999 -15.1103 -15.1103 -12.7562 -12.7562 -12.3149 -12.3149 16.7516 16.7516 19.2528 19.2528 19.8781 19.8781 22.0136 22.0136 22.9612 22.9612 24.1156 24.1156 36.4742 36.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.2227 ( 619 PWs) bands (ev): -39.4518 -39.4518 -15.1829 -15.1829 -12.8069 -12.8069 -12.5062 -12.5062 17.4923 17.4923 19.2589 19.2589 20.1931 20.1931 21.1455 21.1455 22.7176 22.7176 24.7994 24.7994 36.6641 36.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.3340 ( 615 PWs) bands (ev): -39.3880 -39.3880 -15.2912 -15.2912 -12.8990 -12.8990 -12.7050 -12.7050 17.9506 17.9506 18.4127 18.4127 21.1767 21.1767 21.3237 21.3237 22.8534 22.8534 25.3960 25.3960 36.9677 36.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.4454 ( 627 PWs) bands (ev): -39.3295 -39.3295 -15.4037 -15.4037 -13.0550 -13.0550 -12.7923 -12.7923 17.5950 17.5950 17.9448 17.9448 21.3858 21.3858 21.9189 21.9189 24.2452 24.2452 26.6143 26.6143 35.9591 35.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.1928 0.5567 ( 626 PWs) bands (ev): -39.2941 -39.2941 -15.4759 -15.4759 -13.1654 -13.1654 -12.8158 -12.8158 17.1408 17.1408 17.8632 17.8632 21.2799 21.2799 22.1301 22.1301 25.6962 25.6962 28.8186 28.8186 33.0627 33.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.0557 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.1670 ( 618 PWs) bands (ev): -39.5104 -39.5104 -15.0726 -15.0726 -12.6858 -12.6858 -12.3504 -12.3504 16.8236 16.8236 19.5230 19.5230 19.8347 19.8347 21.4099 21.4099 22.5237 22.5237 24.2543 24.2543 37.2886 37.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.2784 ( 619 PWs) bands (ev): -39.4518 -39.4518 -15.1829 -15.1829 -12.8069 -12.8069 -12.5062 -12.5062 17.4923 17.4923 19.2589 19.2589 20.1931 20.1931 21.1455 21.1455 22.7176 22.7176 24.7994 24.7994 36.6641 36.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.3897 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.5010 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0964 0.6124 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.1113 ( 623 PWs) bands (ev): -39.5453 -39.5453 -15.0114 -15.0114 -12.6259 -12.6259 -12.2367 -12.2367 16.3331 16.3331 19.2224 19.2224 19.6292 19.6292 22.4317 22.4317 22.6978 22.6978 23.5986 23.5986 37.1612 37.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.2227 ( 620 PWs) bands (ev): -39.4999 -39.4999 -15.1103 -15.1103 -12.7562 -12.7562 -12.3149 -12.3149 16.7516 16.7516 19.2528 19.2528 19.8781 19.8781 22.0136 22.0136 22.9612 22.9612 24.1156 24.1156 36.4742 36.4742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.3340 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.4454 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.5567 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000-0.0000 ( 616 PWs) bands (ev): -39.5618 -39.5618 -14.9744 -14.9744 -12.5726 -12.5726 -12.2112 -12.2112 16.1909 16.1909 19.2858 19.2858 19.2912 19.2912 22.6965 22.6965 23.0198 23.0198 23.1266 23.1266 38.0640 38.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.2227 ( 628 PWs) bands (ev): -39.4471 -39.4471 -15.2776 -15.2776 -12.9747 -12.9747 -12.2876 -12.2876 16.4596 16.4596 18.4357 18.4357 21.3866 21.3866 23.1831 23.1831 23.7150 23.7150 24.8388 24.8388 34.7348 34.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.3340 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.4454 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.5567 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.1113 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.0000 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.2784 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.3897 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.5010 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.6124 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.1670 ( 625 PWs) bands (ev): -39.4307 -39.4307 -15.2908 -15.2908 -12.9899 -12.9899 -12.3618 -12.3618 16.7672 16.7672 18.7953 18.7953 20.4714 20.4714 22.6707 22.6707 24.5667 24.5667 24.7704 24.7704 34.8351 34.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.0557 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.3340 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.4454 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.5567 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.2227 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.1113 ( 620 PWs) bands (ev): -39.3868 -39.3868 -15.3330 -15.3330 -13.0237 -13.0237 -12.5546 -12.5546 17.4484 17.4484 19.0633 19.0633 19.8330 19.8330 21.8367 21.8367 24.4930 24.4930 25.7732 25.7732 35.2283 35.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214-0.0000 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.3897 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.5010 ( 623 PWs) bands (ev): -39.3790 -39.3790 -15.3710 -15.3710 -13.0998 -13.0998 -12.6043 -12.6043 17.8034 17.8034 18.9341 18.9341 19.7358 19.7358 23.7354 23.7354 23.9993 23.9993 30.8580 30.8580 31.9903 31.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.6124 ( 635 PWs) bands (ev): -39.3841 -39.3841 -15.3579 -15.3579 -13.0417 -13.0417 -12.6672 -12.6672 18.3376 18.3376 18.4184 18.4184 19.7830 19.7830 23.8753 23.8753 24.0220 24.0220 30.6970 30.6970 32.0966 32.0966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178 0.9464 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.1670 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.0557 ( 627 PWs) bands (ev): -39.3295 -39.3295 -15.4037 -15.4037 -13.0550 -13.0550 -12.7923 -12.7923 17.5950 17.5950 17.9448 17.9448 21.3858 21.3858 21.9189 21.9189 24.2452 24.2452 26.6143 26.6143 35.9591 35.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.4454 ( 620 PWs) bands (ev): -39.3669 -39.3669 -15.4001 -15.4001 -13.1696 -13.1696 -12.5352 -12.5352 17.6331 17.6331 18.7935 18.7935 19.7683 19.7683 23.4247 23.4247 24.0622 24.0622 30.7583 30.7583 31.9445 31.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.5567 ( 622 PWs) bands (ev): -39.3838 -39.3838 -15.3784 -15.3784 -13.1079 -13.1079 -12.5406 -12.5406 17.5665 17.5665 18.3335 18.3335 20.6209 20.6209 23.6311 23.6311 24.0366 24.0366 29.8226 29.8226 32.0687 32.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.8907 ( 616 PWs) bands (ev): -39.3385 -39.3385 -15.4346 -15.4346 -13.2138 -13.2138 -12.5909 -12.5909 18.2938 18.2938 18.6715 18.6715 18.7155 18.7155 23.7546 23.7546 23.8650 23.8650 31.9883 31.9883 32.2524 32.2524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 1.0021 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143-0.1113 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143-0.0000 ( 630 PWs) bands (ev): -39.2763 -39.2763 -15.4832 -15.4832 -13.0905 -13.0905 -12.9772 -12.9772 16.9421 16.9421 17.2834 17.2834 22.8637 22.8637 23.0348 23.0348 24.3824 24.3824 27.6065 27.6065 34.9327 34.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.5010 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.6124 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.8351 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.9464 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 1.0577 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107-0.0557 ( 635 PWs) bands (ev): -39.2445 -39.2445 -15.5367 -15.5367 -13.1626 -13.1626 -13.0247 -13.0247 16.5804 16.5804 16.8043 16.8043 23.3115 23.3115 23.6637 23.6637 25.4974 25.4974 29.5122 29.5122 32.5204 32.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.0557 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.1670 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.2784 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.3897 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536 0.5010 ( 635 PWs) bands (ev): -39.2445 -39.2445 -15.5367 -15.5367 -13.1626 -13.1626 -13.0247 -13.0247 16.5804 16.5804 16.8043 16.8043 23.3115 23.3115 23.6637 23.6637 25.4974 25.4974 29.5122 29.5122 32.5204 32.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.6124 ( 637 PWs) bands (ev): -39.2294 -39.2294 -15.5595 -15.5595 -13.1794 -13.1794 -13.0643 -13.0643 16.4526 16.4526 16.4606 16.4606 23.4946 23.4946 25.1336 25.1336 25.2049 25.2049 31.0006 31.0006 31.5089 31.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571-0.0000 ( 628 PWs) bands (ev): -39.4471 -39.4471 -15.2776 -15.2776 -12.9747 -12.9747 -12.2876 -12.2876 16.4596 16.4596 18.4357 18.4357 21.3866 21.3866 23.1831 23.1831 23.7150 23.7150 24.8388 24.8388 34.7348 34.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.1113 ( 625 PWs) bands (ev): -39.4307 -39.4307 -15.2908 -15.2908 -12.9899 -12.9899 -12.3618 -12.3618 16.7672 16.7672 18.7953 18.7953 20.4714 20.4714 22.6707 22.6707 24.5667 24.5667 24.7704 24.7704 34.8351 34.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.2227 ( 620 PWs) bands (ev): -39.3868 -39.3868 -15.3330 -15.3330 -13.0237 -13.0237 -12.5546 -12.5546 17.4484 17.4484 19.0633 19.0633 19.8330 19.8330 21.8367 21.8367 24.4930 24.4930 25.7732 25.7732 35.2283 35.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.3340 ( 627 PWs) bands (ev): -39.3295 -39.3295 -15.4037 -15.4037 -13.0550 -13.0550 -12.7923 -12.7923 17.5950 17.5950 17.9448 17.9448 21.3858 21.3858 21.9189 21.9189 24.2452 24.2452 26.6143 26.6143 35.9591 35.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.4454 ( 630 PWs) bands (ev): -39.2763 -39.2763 -15.4832 -15.4832 -13.0905 -13.0905 -12.9772 -12.9772 16.9421 16.9421 17.2834 17.2834 22.8637 22.8637 23.0348 23.0348 24.3824 24.3824 27.6065 27.6065 34.9327 34.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.5567 ( 635 PWs) bands (ev): -39.2445 -39.2445 -15.5367 -15.5367 -13.1626 -13.1626 -13.0247 -13.0247 16.5804 16.5804 16.8043 16.8043 23.3115 23.3115 23.6637 23.6637 25.4974 25.4974 29.5122 29.5122 32.5204 32.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.0557 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.1670 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.2784 ( 619 PWs) bands (ev): -39.3872 -39.3872 -15.3124 -15.3124 -12.9792 -12.9792 -12.6147 -12.6147 17.9332 17.9332 18.3962 18.3962 20.4523 20.4523 21.5615 21.5615 23.7577 23.7577 25.7293 25.7293 35.9460 35.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.3897 ( 627 PWs) bands (ev): -39.3295 -39.3295 -15.4037 -15.4037 -13.0550 -13.0550 -12.7923 -12.7923 17.5950 17.5950 17.9448 17.9448 21.3858 21.3858 21.9189 21.9189 24.2452 24.2452 26.6143 26.6143 35.9591 35.9591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.5010 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.6124 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.1113 ( 624 PWs) bands (ev): -39.4808 -39.4808 -15.1664 -15.1664 -12.8321 -12.8321 -12.3265 -12.3265 17.1598 17.1598 18.9177 18.9177 19.3324 19.3324 22.4342 22.4342 23.8617 23.8617 24.5582 24.5582 36.2921 36.2921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.2227 ( 626 PWs) bands (ev): -39.4404 -39.4404 -15.2388 -15.2388 -12.9197 -12.9197 -12.4219 -12.4219 17.3129 17.3129 19.0018 19.0018 19.8204 19.8204 21.9142 21.9142 23.9144 23.9144 24.9927 24.9927 35.6207 35.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.3340 ( 620 PWs) bands (ev): -39.3868 -39.3868 -15.3330 -15.3330 -13.0237 -13.0237 -12.5546 -12.5546 17.4484 17.4484 19.0633 19.0633 19.8330 19.8330 21.8367 21.8367 24.4930 24.4930 25.7732 25.7732 35.2283 35.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.4454 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.5567 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643-0.0000 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7929 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.1670 ( 625 PWs) bands (ev): -39.4716 -39.4716 -15.1999 -15.1999 -12.8806 -12.8806 -12.3011 -12.3011 16.7914 16.7914 18.6938 18.6938 20.1820 20.1820 22.7577 22.7577 23.7974 23.7974 24.4977 24.4977 35.6221 35.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.2784 ( 625 PWs) bands (ev): -39.4307 -39.4307 -15.2908 -15.2908 -12.9899 -12.9899 -12.3618 -12.3618 16.7672 16.7672 18.7953 18.7953 20.4714 20.4714 22.6707 22.6707 24.5667 24.5667 24.7704 24.7704 34.8351 34.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.3897 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.5010 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.6124 ( 616 PWs) bands (ev): -39.3385 -39.3385 -15.4346 -15.4346 -13.2138 -13.2138 -12.5909 -12.5909 18.2938 18.2938 18.6715 18.6715 18.7155 18.7155 23.7546 23.7546 23.8650 23.8650 31.9883 31.9883 32.2524 32.2524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321-0.0557 ( 629 PWs) bands (ev): -39.4960 -39.4960 -15.1398 -15.1398 -12.7950 -12.7950 -12.2948 -12.2948 17.1348 17.1348 18.7485 18.7485 19.1421 19.1421 23.0433 23.0433 23.4663 23.4663 24.5579 24.5579 36.7928 36.7929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.2784 ( 626 PWs) bands (ev): -39.4043 -39.4043 -15.3980 -15.3980 -13.1045 -13.1045 -12.3148 -12.3148 16.2409 16.2409 18.1726 18.1726 22.8406 22.8406 23.3913 23.3913 23.9081 23.9081 26.1880 26.1880 33.6131 33.6146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.3897 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1121 33.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.5010 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.6124 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.1670 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.0557 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.3340 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1121 33.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.4454 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.5567 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.2227 ( 622 PWs) bands (ev): -39.3889 -39.3889 -15.4041 -15.4041 -13.1186 -13.1186 -12.3874 -12.3874 16.5219 16.5219 18.5419 18.5419 21.2238 21.2238 22.7573 22.7573 25.6183 25.6183 26.1222 26.1222 33.4587 33.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.1113 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.0000 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.3897 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.5010 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.6124 ( 625 PWs) bands (ev): -39.4052 -39.4052 -15.3306 -15.3306 -13.0174 -13.0174 -12.5488 -12.5488 18.3805 18.3805 18.4494 18.4494 19.1179 19.1179 23.7371 23.7371 23.8392 23.8392 28.9303 28.9303 34.0645 34.0645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.9464 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.1670 ( 625 PWs) bands (ev): -39.3481 -39.3481 -15.4279 -15.4279 -13.1476 -13.1476 -12.5776 -12.5776 17.0967 17.0967 19.3718 19.3718 19.6153 19.6153 21.8673 21.8673 25.9273 25.9273 27.5115 27.5115 33.2749 33.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.0557 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.4454 ( 619 PWs) bands (ev): -39.3815 -39.3815 -15.3773 -15.3773 -13.1260 -13.1260 -12.5004 -12.5004 17.6102 17.6102 18.6345 18.6345 19.8644 19.8644 23.1233 23.1233 24.1039 24.1039 29.0706 29.0706 32.9742 32.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.5567 ( 626 PWs) bands (ev): -39.3997 -39.3997 -15.3496 -15.3496 -13.0631 -13.0631 -12.5033 -12.5033 17.6809 17.6809 18.3952 18.3952 20.0431 20.0431 23.5008 23.5008 23.9728 23.9728 28.7560 28.7560 33.3111 33.3111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.8907 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 1.0021 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500-0.1113 ( 626 PWs) bands (ev): -39.2941 -39.2941 -15.4759 -15.4759 -13.1654 -13.1654 -12.8158 -12.8158 17.1408 17.1408 17.8632 17.8632 21.2799 21.2799 22.1301 22.1301 25.6962 25.6962 28.8186 28.8186 33.0627 33.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500-0.0000 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.5010 ( 617 PWs) bands (ev): -39.3844 -39.3844 -15.3910 -15.3910 -13.1289 -13.1289 -12.4530 -12.4530 17.1101 17.1101 18.4341 18.4341 20.7266 20.7266 23.1090 23.1090 24.3253 24.3253 28.4361 28.4361 32.8591 32.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.6124 ( 622 PWs) bands (ev): -39.3970 -39.3970 -15.3817 -15.3817 -13.1030 -13.1030 -12.4198 -12.4198 16.9294 16.9294 18.1626 18.1626 21.5178 21.5178 23.4645 23.4645 23.9498 23.9498 28.0214 28.0214 32.9963 32.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0493 0.0493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.8351 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.9464 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 1.0577 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464-0.0557 ( 635 PWs) bands (ev): -39.2445 -39.2445 -15.5367 -15.5367 -13.1626 -13.1626 -13.0247 -13.0247 16.5804 16.5804 16.8043 16.8043 23.3115 23.3115 23.6637 23.6637 25.4974 25.4974 29.5122 29.5122 32.5204 32.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.5567 ( 624 PWs) bands (ev): -39.3931 -39.3931 -15.4100 -15.4100 -13.1264 -13.1264 -12.3621 -12.3621 16.4526 16.4526 18.2195 18.2195 22.1467 22.1467 23.2001 23.2001 24.4262 24.4262 27.0778 27.0778 33.1121 33.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.7794 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.8907 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 1.0021 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 1.1134 ( 637 PWs) bands (ev): -39.2294 -39.2294 -15.5595 -15.5595 -13.1794 -13.1794 -13.0643 -13.0643 16.4526 16.4526 16.4606 16.4606 23.4946 23.4946 25.1336 25.1336 25.2049 25.2049 31.0006 31.0006 31.5089 31.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428-0.0000 ( 634 PWs) bands (ev): -39.2145 -39.2145 -15.5797 -15.5797 -13.1564 -13.1564 -13.1403 -13.1403 16.1700 16.1700 16.2339 16.2339 25.0228 25.0228 25.1540 25.1540 25.4885 25.4885 30.1381 30.1381 31.3006 31.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214-0.0000 ( 626 PWs) bands (ev): -39.4043 -39.4043 -15.3980 -15.3980 -13.1045 -13.1045 -12.3148 -12.3148 16.2409 16.2409 18.1726 18.1726 22.8406 22.8406 23.3913 23.3913 23.9081 23.9081 26.1880 26.1880 33.6128 33.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.1113 ( 622 PWs) bands (ev): -39.3889 -39.3889 -15.4041 -15.4041 -13.1186 -13.1186 -12.3874 -12.3874 16.5219 16.5219 18.5419 18.5419 21.2238 21.2238 22.7573 22.7573 25.6183 25.6183 26.1222 26.1222 33.4587 33.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.2227 ( 625 PWs) bands (ev): -39.3481 -39.3481 -15.4279 -15.4279 -13.1476 -13.1476 -12.5776 -12.5776 17.0967 17.0967 19.3718 19.3718 19.6153 19.6153 21.8673 21.8673 25.9273 25.9273 27.5115 27.5115 33.2749 33.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.3340 ( 626 PWs) bands (ev): -39.2941 -39.2941 -15.4759 -15.4759 -13.1654 -13.1654 -12.8158 -12.8158 17.1408 17.1408 17.8632 17.8632 21.2799 21.2799 22.1301 22.1301 25.6962 25.6962 28.8186 28.8186 33.0627 33.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.4454 ( 635 PWs) bands (ev): -39.2445 -39.2445 -15.5367 -15.5367 -13.1626 -13.1626 -13.0247 -13.0247 16.5804 16.5804 16.8043 16.8043 23.3115 23.3115 23.6637 23.6637 25.4974 25.4974 29.5122 29.5122 32.5204 32.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.5567 ( 634 PWs) bands (ev): -39.2145 -39.2145 -15.5797 -15.5797 -13.1564 -13.1564 -13.1403 -13.1403 16.1700 16.1700 16.2339 16.2339 25.0228 25.0228 25.1540 25.1540 25.4885 25.4885 30.1381 30.1381 31.3006 31.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.0557 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.1670 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.2784 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.3897 ( 636 PWs) bands (ev): -39.2853 -39.2853 -15.4802 -15.4802 -13.1489 -13.1489 -12.8782 -12.8782 17.1544 17.1544 17.4906 17.4906 21.4899 21.4899 23.0823 23.0823 24.9192 24.9192 28.5218 28.5218 34.0734 34.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.5010 ( 635 PWs) bands (ev): -39.2445 -39.2445 -15.5367 -15.5367 -13.1626 -13.1626 -13.0247 -13.0247 16.5804 16.5804 16.8043 16.8043 23.3115 23.3115 23.6637 23.6637 25.4974 25.4974 29.5122 29.5122 32.5204 32.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.2250 0.6124 ( 637 PWs) bands (ev): -39.2294 -39.2294 -15.5595 -15.5595 -13.1794 -13.1794 -13.0643 -13.0643 16.4526 16.4526 16.4606 16.4606 23.4946 23.4946 25.1336 25.1336 25.2049 25.2049 31.0006 31.0006 31.5089 31.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.1113 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.2227 ( 625 PWs) bands (ev): -39.3849 -39.3849 -15.3539 -15.3539 -13.0775 -13.0775 -12.5111 -12.5111 17.7737 17.7737 18.4392 18.4392 19.8876 19.8876 22.2953 22.2953 24.2175 24.2175 27.1614 27.1614 34.3717 34.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.3340 ( 621 PWs) bands (ev): -39.3375 -39.3375 -15.4172 -15.4172 -13.1291 -13.1291 -12.6662 -12.6662 17.5948 17.5948 18.4096 18.4096 20.0892 20.0892 22.2022 22.2022 24.8224 24.8224 27.7812 27.7812 34.1771 34.1771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.4454 ( 626 PWs) bands (ev): -39.2941 -39.2941 -15.4759 -15.4759 -13.1654 -13.1654 -12.8158 -12.8158 17.1408 17.1408 17.8632 17.8632 21.2799 21.2799 22.1301 22.1301 25.6962 25.6962 28.8186 28.8186 33.0627 33.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.5567 ( 633 PWs) bands (ev): -39.2684 -39.2684 -15.5099 -15.5099 -13.1938 -13.1938 -12.8973 -12.8973 17.0072 17.0072 17.2928 17.2928 21.4018 21.4018 23.6327 23.6327 25.3309 25.3309 30.6999 30.6999 31.9852 31.9852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286-0.0000 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.1670 ( 622 PWs) bands (ev): -39.4207 -39.4207 -15.3079 -15.3079 -13.0175 -13.0175 -12.4078 -12.4078 17.3099 17.3099 18.5749 18.5749 19.9804 19.9804 22.7861 22.7861 24.0705 24.0705 26.6611 26.6611 34.5627 34.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.2784 ( 621 PWs) bands (ev): -39.3858 -39.3858 -15.3722 -15.3722 -13.0929 -13.0929 -12.4663 -12.4663 17.0911 17.0911 18.8831 18.8831 20.0828 20.0828 22.4122 22.4122 24.7934 24.7934 26.8126 26.8126 33.9904 33.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.3897 ( 625 PWs) bands (ev): -39.3481 -39.3481 -15.4279 -15.4279 -13.1476 -13.1476 -12.5776 -12.5776 17.0967 17.0967 19.3718 19.3718 19.6153 19.6153 21.8673 21.8673 25.9273 25.9273 27.5115 27.5115 33.2749 33.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.5010 ( 628 PWs) bands (ev): -39.3192 -39.3192 -15.4576 -15.4576 -13.1868 -13.1868 -12.6811 -12.6811 17.3593 17.3593 18.6099 18.6099 19.8275 19.8275 22.3398 22.3398 25.5009 25.5009 29.5010 29.5010 32.4308 32.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.6124 ( 628 PWs) bands (ev): -39.3084 -39.3084 -15.4652 -15.4652 -13.2043 -13.2043 -12.7207 -12.7207 17.7648 17.7648 18.0407 18.0407 19.6660 19.6660 23.4117 23.4117 24.6074 24.6074 30.5046 30.5046 32.7075 32.7075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321-0.0557 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.2227 ( 627 PWs) bands (ev): -39.4147 -39.4147 -15.3518 -15.3518 -13.0617 -13.0617 -12.3462 -12.3462 16.5905 16.5905 18.3421 18.3421 21.4597 21.4597 23.1663 23.1663 24.1085 24.1085 26.2483 26.2483 34.0609 34.0609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.3340 ( 622 PWs) bands (ev): -39.3889 -39.3889 -15.4041 -15.4041 -13.1186 -13.1186 -12.3874 -12.3874 16.5219 16.5219 18.5419 18.5419 21.2238 21.2238 22.7573 22.7573 25.6183 25.6183 26.1222 26.1222 33.4587 33.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.4454 ( 626 PWs) bands (ev): -39.3657 -39.3657 -15.4235 -15.4235 -13.1561 -13.1561 -12.4814 -12.4814 16.9286 16.9286 18.8403 18.8403 20.3002 20.3002 22.4250 22.4250 25.4136 25.4136 27.9549 27.9549 32.8383 32.8383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.5567 ( 621 PWs) bands (ev): -39.3516 -39.3516 -15.4203 -15.4203 -13.1780 -13.1780 -12.5572 -12.5572 17.6949 17.6949 18.6735 18.6735 19.4984 19.4984 22.8255 22.8255 24.5380 24.5380 29.5138 29.5138 32.7047 32.7047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.1113 ( 626 PWs) bands (ev): -39.4342 -39.4342 -15.2917 -15.2917 -12.9888 -12.9888 -12.3744 -12.3744 17.1739 17.1739 18.3615 18.3615 20.2263 20.2263 23.2764 23.2764 23.7688 23.7688 26.5390 26.5390 34.9790 34.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.0000 ( 622 PWs) bands (ev): -39.4413 -39.4413 -15.2649 -15.2649 -12.9479 -12.9479 -12.4052 -12.4052 17.8219 17.8219 18.5669 18.5669 19.0199 19.0199 23.2630 23.2630 23.7634 23.7634 26.7169 26.7169 35.5490 35.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 21.4775 ev ! total energy = -139.56348435 Ry Harris-Foulkes estimate = -139.56348436 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.52815262 Ry hartree contribution = 17.64751124 Ry xc contribution = -19.51189064 Ry ewald contribution = -120.17087259 Ry smearing contrib. (-TS) = -0.00007975 Ry convergence has been achieved in 6 iterations Writing output data file Mo.save init_run : 1.58s CPU 1.73s WALL ( 1 calls) electrons : 39.39s CPU 41.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.60s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 33.24s CPU 34.93s WALL ( 7 calls) sum_band : 6.06s CPU 6.25s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.08s CPU 0.08s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 5490 calls) cegterg : 32.56s CPU 33.70s WALL ( 2562 calls) Called by sum_band: sum_band:bec : 2.43s CPU 2.52s WALL ( 2562 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 17.64s CPU 18.37s WALL ( 8524 calls) s_psi : 0.56s CPU 0.55s WALL ( 8524 calls) g_psi : 0.02s CPU 0.02s WALL ( 5596 calls) cdiaghg : 13.20s CPU 13.61s WALL ( 7792 calls) cegterg:over : 0.71s CPU 0.76s WALL ( 5596 calls) cegterg:upda : 0.68s CPU 0.59s WALL ( 5596 calls) cegterg:last : 0.26s CPU 0.32s WALL ( 2562 calls) cdiaghg:chol : 0.65s CPU 0.79s WALL ( 7792 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 7792 calls) cdiaghg:para : 1.09s CPU 1.00s WALL ( 15584 calls) Called by h_psi: h_psi:vloc : 16.32s CPU 16.94s WALL ( 8524 calls) h_psi:vnl : 1.28s CPU 1.40s WALL ( 8524 calls) add_vuspsi : 0.72s CPU 0.77s WALL ( 8524 calls) General routines calbec : 0.71s CPU 0.81s WALL ( 11086 calls) fft : 0.00s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 18.58s CPU 19.34s WALL ( 673172 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 11.60s CPU 12.21s WALL ( 673439 calls) PWSCF : 45.82s CPU 53.01s WALL This run was terminated on: 20:54:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=