Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 6 318 318 64 Max 20 20 7 321 321 68 Sum 693 693 241 11489 11489 2347 bravais-lattice index = 14 lattice parameter (alat) = 5.3712 a.u. unit-cell volume = 119.2840 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.371159 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 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: 11489 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 20) NL pseudopotentials 0.02 Mb ( 44, 34) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 319) G-vector shells 0.00 Mb ( 95) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 88, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 11.88806, renormalised to 12.00000 Starting wfc are random total cpu time spent up to now is 1.9 secs per-process dynamical memory: 16.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.4 secs total energy = -115.33516918 Ry Harris-Foulkes estimate = -115.39642647 Ry estimated scf accuracy < 0.08487245 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-04, avg # of iterations = 2.7 total cpu time spent up to now is 29.4 secs total energy = -115.35989534 Ry Harris-Foulkes estimate = -115.37977341 Ry estimated scf accuracy < 0.03557788 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.8 total cpu time spent up to now is 34.5 secs total energy = -115.36734112 Ry Harris-Foulkes estimate = -115.36735204 Ry estimated scf accuracy < 0.00003940 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 2.9 total cpu time spent up to now is 41.8 secs total energy = -115.36742049 Ry Harris-Foulkes estimate = -115.36742266 Ry estimated scf accuracy < 0.00000809 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46.1 secs total energy = -115.36741953 Ry Harris-Foulkes estimate = -115.36742063 Ry estimated scf accuracy < 0.00000278 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 51.1 secs total energy = -115.36741973 Ry Harris-Foulkes estimate = -115.36741974 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.4 total cpu time spent up to now is 57.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1433 PWs) bands (ev): -43.5129 -43.5129 -19.8434 -19.8434 -19.1746 -19.1746 -19.1746 -19.1746 7.1202 7.1202 13.9980 13.9980 13.9981 13.9981 14.0255 14.0255 15.7365 15.7365 15.7365 15.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 1457 PWs) bands (ev): -43.5032 -43.5032 -19.8663 -19.8663 -19.2134 -19.2134 -19.1822 -19.1822 7.3962 7.3962 13.8824 13.8824 13.9668 13.9668 14.2082 14.2082 15.6014 15.6014 15.7449 15.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 1447 PWs) bands (ev): -43.4771 -43.4771 -19.9342 -19.9342 -19.3101 -19.3101 -19.2012 -19.2012 8.1712 8.1712 13.5670 13.5670 13.7509 13.7509 14.7772 14.7772 15.4291 15.4291 15.7811 15.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 1438 PWs) bands (ev): -43.4428 -43.4428 -20.0376 -20.0376 -19.4210 -19.4210 -19.2231 -19.2231 9.2553 9.2553 13.1840 13.1840 13.4044 13.4044 15.4845 15.4845 15.6132 15.6132 15.8611 15.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 1446 PWs) bands (ev): -43.4110 -43.4110 -20.1457 -20.1457 -19.5084 -19.5084 -19.2407 -19.2407 10.2078 10.2078 12.8578 12.8578 13.4192 13.4192 15.6461 15.6461 15.9697 15.9697 16.5109 16.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1446 PWs) bands (ev): -43.3921 -43.3921 -20.2147 -20.2147 -19.5548 -19.5548 -19.2501 -19.2501 10.5841 10.5841 12.6740 12.6740 13.9614 13.9614 15.7206 15.7206 16.0537 16.0537 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0557 ( 1457 PWs) bands (ev): -43.5032 -43.5032 -19.8663 -19.8663 -19.2134 -19.2134 -19.1822 -19.1822 7.3962 7.3962 13.8824 13.8824 13.9668 13.9668 14.2082 14.2082 15.6014 15.6014 15.7449 15.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1670 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2784 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0964 0.5010 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1447 PWs) bands (ev): -43.4771 -43.4771 -19.9342 -19.9342 -19.3101 -19.3101 -19.2012 -19.2012 8.1712 8.1712 13.5670 13.5670 13.7509 13.7509 14.7772 14.7772 15.4291 15.4291 15.7811 15.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.4454 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928 0.5567 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5814 -19.5814 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1928-0.0000 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.1670 ( 1438 PWs) bands (ev): -43.4428 -43.4428 -20.0376 -20.0376 -19.4210 -19.4210 -19.2231 -19.2231 9.2553 9.2553 13.1841 13.1841 13.4044 13.4044 15.4845 15.4845 15.6132 15.6132 15.8611 15.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.2784 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.3897 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.5010 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5890 -19.5890 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2893 0.6124 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893-0.0557 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857 0.2227 ( 1446 PWs) bands (ev): -43.4110 -43.4110 -20.1457 -20.1457 -19.5084 -19.5084 -19.2407 -19.2407 10.2078 10.2078 12.8578 12.8578 13.4192 13.4192 15.6461 15.6461 15.9697 15.9697 16.5108 16.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5814 -19.5814 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857 0.5567 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857-0.1113 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3857-0.0000 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.2784 ( 1446 PWs) bands (ev): -43.3921 -43.3921 -20.2147 -20.2147 -19.5548 -19.5548 -19.2501 -19.2501 10.5841 10.5841 12.6740 12.6740 13.9614 13.9614 15.7206 15.7206 16.0537 16.0537 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5814 -19.5814 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821 0.6124 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5890 -19.5890 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4821-0.1670 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4821-0.0557 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.0557 ( 1457 PWs) bands (ev): -43.5032 -43.5032 -19.8663 -19.8663 -19.2134 -19.2134 -19.1822 -19.1822 7.3962 7.3962 13.8824 13.8824 13.9668 13.9668 14.2082 14.2082 15.6014 15.6014 15.7449 15.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0321 0.1670 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0321 0.2784 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0321 0.3897 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.0321 0.5010 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2227 ( 1436 PWs) bands (ev): -43.4627 -43.4627 -19.9777 -19.9777 -19.3558 -19.3558 -19.2138 -19.2138 8.6585 8.6585 13.3717 13.3717 13.3735 13.3735 15.3537 15.3537 15.6355 15.6355 15.6543 15.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4483 0.4483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.4454 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1286 0.5567 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2936 -19.2936 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8198 15.8198 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1286-0.0000 ( 1453 PWs) bands (ev): -43.4937 -43.4937 -19.8874 -19.8874 -19.2332 -19.2332 -19.2080 -19.2080 7.6653 7.6653 13.9570 13.9570 13.9753 13.9753 14.2104 14.2104 15.2724 15.2724 15.9031 15.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2250 0.1670 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2250 0.2784 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4484 0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250 0.3897 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5865 11.5865 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2362 19.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2250-0.0557 ( 1448 PWs) bands (ev): -43.4682 -43.4682 -19.9502 -19.9502 -19.3220 -19.3220 -19.2334 -19.2334 8.4201 8.4201 13.7332 13.7332 13.8143 13.8143 14.7192 14.7192 14.9331 14.9331 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3214 0.2227 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.3340 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3214 0.4454 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3214 0.5567 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3214-0.1113 ( 1441 PWs) bands (ev): -43.4347 -43.4347 -20.0461 -20.0461 -19.4315 -19.4315 -19.2558 -19.2558 9.4759 9.4759 13.3764 13.3764 13.3796 13.3796 15.0323 15.0323 15.5577 15.5577 16.1341 16.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3214-0.0000 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4178 0.2784 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2936 -19.2936 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8199 15.8199 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5864 11.5864 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2362 19.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178 0.6124 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4178-0.1670 ( 1438 PWs) bands (ev): -43.4037 -43.4037 -20.1469 -20.1469 -19.5192 -19.5192 -19.2729 -19.2729 10.4161 10.4161 13.0696 13.0696 13.1798 13.1798 15.3312 15.3312 16.2935 16.2935 16.4683 16.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4178-0.0557 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143 0.3340 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2936 -19.2936 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8199 15.8199 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143-0.2227 ( 1437 PWs) bands (ev): -43.3852 -43.3852 -20.2117 -20.2117 -19.5662 -19.5662 -19.2818 -19.2818 10.7933 10.7933 12.8949 12.8949 13.4414 13.4414 15.4341 15.4341 16.6731 16.6731 17.1027 17.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5143-0.1113 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.1113 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500 0.0000 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.4500 0.3340 ( 1437 PWs) bands (ev): -43.3852 -43.3852 -20.2117 -20.2117 -19.5662 -19.5662 -19.2818 -19.2818 10.7933 10.7933 12.8949 12.8949 13.4414 13.4414 15.4341 15.4341 16.6731 16.6731 17.1027 17.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.7794 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5174 0.5174 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.4500-0.6680 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.1670 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8561 0.8561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.0557 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4483 0.4483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.2784 ( 1438 PWs) bands (ev): -43.4037 -43.4037 -20.1469 -20.1469 -19.5192 -19.5192 -19.2729 -19.2729 10.4161 10.4161 13.0696 13.0696 13.1798 13.1798 15.3312 15.3312 16.2935 16.2935 16.4683 16.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536 0.3897 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.3536-0.6124 ( 1427 PWs) bands (ev): -43.3628 -43.3628 -20.2011 -20.2011 -19.6380 -19.6380 -19.3614 -19.3614 12.2834 12.2834 12.2956 12.2956 12.5315 12.5315 15.9401 15.9401 15.9611 15.9611 20.8468 20.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.2571-0.1113 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3056 15.3056 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.2571 0.0000 ( 1436 PWs) bands (ev): -43.4627 -43.4627 -19.9777 -19.9777 -19.3558 -19.3558 -19.2138 -19.2138 8.6585 8.6585 13.3717 13.3717 13.3735 13.3735 15.3537 15.3537 15.6355 15.6355 15.6543 15.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.2571 0.2227 ( 1441 PWs) bands (ev): -43.4347 -43.4347 -20.0461 -20.0461 -19.4315 -19.4315 -19.2558 -19.2558 9.4759 9.4759 13.3764 13.3764 13.3796 13.3796 15.0323 15.0323 15.5577 15.5577 16.1341 16.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.2571 0.3340 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.2571 0.4454 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6362 0.6362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607-0.0557 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.1607 0.1670 ( 1448 PWs) bands (ev): -43.4682 -43.4682 -19.9502 -19.9502 -19.3220 -19.3220 -19.2334 -19.2334 8.4201 8.4201 13.7332 13.7332 13.8143 13.8143 14.7192 14.7192 14.9331 14.9331 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.1607 0.2784 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.1607 0.3897 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.1607 0.5010 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5173 0.5173 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643-0.0000 ( 1457 PWs) bands (ev): -43.5032 -43.5032 -19.8663 -19.8663 -19.2134 -19.2134 -19.1822 -19.1822 7.3962 7.3962 13.8824 13.8824 13.9668 13.9668 14.2082 14.2082 15.6014 15.6014 15.7449 15.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.0643 0.1113 ( 1453 PWs) bands (ev): -43.4937 -43.4937 -19.8874 -19.8874 -19.2332 -19.2332 -19.2080 -19.2080 7.6653 7.6653 13.9570 13.9570 13.9753 13.9753 14.2104 14.2104 15.2724 15.2724 15.9031 15.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.0643 0.2227 ( 1448 PWs) bands (ev): -43.4682 -43.4682 -19.9502 -19.9502 -19.3220 -19.3220 -19.2334 -19.2334 8.4201 8.4201 13.7332 13.7332 13.8143 13.8143 14.7193 14.7193 14.9331 14.9331 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.0643 0.3340 ( 1441 PWs) bands (ev): -43.4347 -43.4347 -20.0461 -20.0461 -19.4315 -19.4315 -19.2558 -19.2558 9.4759 9.4759 13.3764 13.3764 13.3796 13.3796 15.0323 15.0323 15.5578 15.5578 16.1341 16.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.0643 0.4454 ( 1438 PWs) bands (ev): -43.4037 -43.4037 -20.1469 -20.1469 -19.5192 -19.5192 -19.2729 -19.2729 10.4161 10.4161 13.0696 13.0696 13.1798 13.1798 15.3312 15.3312 16.2935 16.2935 16.4683 16.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.0643 0.5567 ( 1437 PWs) bands (ev): -43.3852 -43.3852 -20.2117 -20.2117 -19.5662 -19.5662 -19.2818 -19.2818 10.7933 10.7933 12.8949 12.8949 13.4414 13.4414 15.4341 15.4341 16.6731 16.6731 17.1027 17.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.1113 ( 1447 PWs) bands (ev): -43.4771 -43.4771 -19.9342 -19.9342 -19.3101 -19.3101 -19.2012 -19.2012 8.1712 8.1712 13.5670 13.5670 13.7509 13.7509 14.7772 14.7772 15.4291 15.4291 15.7811 15.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.0643 0.2227 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.0643 0.3340 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.4454 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643 0.5567 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5814 -19.5814 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.0643-0.0000 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.1607 0.1670 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.1607 0.2784 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4484 0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607 0.3897 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5865 11.5865 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2362 19.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.1607-0.0557 ( 1448 PWs) bands (ev): -43.4682 -43.4682 -19.9502 -19.9502 -19.3220 -19.3220 -19.2334 -19.2334 8.4201 8.4201 13.7332 13.7332 13.8143 13.8143 14.7192 14.7192 14.9331 14.9331 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.2571 0.2227 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.2571 0.3340 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2571 0.4454 ( 1451 PWs) bands (ev): -43.3927 -43.3927 -20.1550 -20.1550 -19.5338 -19.5338 -19.3517 -19.3517 11.7198 11.7198 12.4365 12.4365 12.4470 12.4470 15.9869 15.9869 16.0059 16.0059 18.5782 18.5782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2571 0.5567 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2571-0.1113 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.2571-0.0000 ( 1441 PWs) bands (ev): -43.4444 -43.4444 -19.9986 -19.9986 -19.3671 -19.3671 -19.2995 -19.2995 9.1101 9.1101 14.0071 14.0071 14.0268 14.0268 14.1125 14.1125 14.7732 14.7732 16.2529 16.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3536 0.2784 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536 0.3897 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.5010 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3536 0.6124 ( 1454 PWs) bands (ev): -43.3806 -43.3806 -20.1503 -20.1503 -19.5396 -19.5396 -19.4437 -19.4437 12.2497 12.2497 12.4776 12.4776 12.4947 12.4947 16.1030 16.1030 16.1121 16.1121 21.4134 21.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.1670 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3536-0.0557 ( 1438 PWs) bands (ev): -43.4130 -43.4130 -20.0743 -20.0743 -19.4585 -19.4585 -19.3380 -19.3380 10.0559 10.0559 13.2546 13.2546 13.9026 13.9026 14.4415 14.4415 15.4480 15.4480 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4500 0.3340 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5815 -19.5815 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.4454 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5865 11.5865 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2362 19.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1185 0.1185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4500 0.5567 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4500-0.2227 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3840 -43.3840 -20.1555 -20.1555 -19.5442 -19.5442 -19.3567 -19.3567 10.9088 10.9088 12.6916 12.6916 13.6754 13.6754 14.8462 14.8462 16.3575 16.3575 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5815 -19.5815 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464 0.5010 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5464 0.6124 ( 1451 PWs) bands (ev): -43.3927 -43.3927 -20.1550 -20.1550 -19.5338 -19.5338 -19.3517 -19.3517 11.7198 11.7198 12.4365 12.4365 12.4470 12.4470 15.9869 15.9869 16.0059 16.0059 18.5782 18.5782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5464 0.9464 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5174 0.5174 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5464-0.1670 ( 1445 PWs) bands (ev): -43.3667 -43.3667 -20.2086 -20.2086 -19.5919 -19.5919 -19.3648 -19.3648 11.2701 11.2701 12.5935 12.5935 13.5341 13.5341 14.9218 14.9218 17.0220 17.0220 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.4178-0.0557 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.4178 0.2784 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1445 PWs) bands (ev): -43.3667 -43.3667 -20.2086 -20.2086 -19.5919 -19.5919 -19.3648 -19.3648 11.2701 11.2701 12.5935 12.5935 13.5341 13.5341 14.9218 14.9218 17.0220 17.0220 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2114 12.2114 13.6106 13.6106 15.1564 15.1564 16.7907 16.7907 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8746 11.8746 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.0000 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4484 0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.2227 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.3214 0.3340 ( 1434 PWs) bands (ev): -43.3840 -43.3840 -20.1555 -20.1555 -19.5442 -19.5442 -19.3567 -19.3567 10.9088 10.9088 12.6916 12.6916 13.6754 13.6754 14.8462 14.8462 16.3575 16.3575 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8747 11.8747 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.2250 0.1670 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.2250 0.2784 ( 1438 PWs) bands (ev): -43.4130 -43.4130 -20.0743 -20.0743 -19.4585 -19.4585 -19.3380 -19.3380 10.0559 10.0559 13.2546 13.2546 13.9026 13.9026 14.4415 14.4415 15.4480 15.4480 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.2250 0.3897 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2114 12.2114 13.6106 13.6106 15.1564 15.1564 16.7907 16.7907 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1447 PWs) bands (ev): -43.4771 -43.4771 -19.9342 -19.9342 -19.3101 -19.3101 -19.2012 -19.2012 8.1712 8.1712 13.5670 13.5670 13.7509 13.7509 14.7772 14.7772 15.4291 15.4291 15.7811 15.7811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.1286 0.1113 ( 1448 PWs) bands (ev): -43.4682 -43.4682 -19.9502 -19.9502 -19.3220 -19.3220 -19.2334 -19.2334 8.4201 8.4201 13.7332 13.7332 13.8143 13.8143 14.7192 14.7192 14.9331 14.9331 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.1286 0.2227 ( 1441 PWs) bands (ev): -43.4444 -43.4444 -19.9986 -19.9986 -19.3671 -19.3671 -19.2995 -19.2995 9.1101 9.1101 14.0071 14.0071 14.0268 14.0268 14.1125 14.1125 14.7732 14.7732 16.2529 16.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.1286 0.3340 ( 1438 PWs) bands (ev): -43.4130 -43.4130 -20.0743 -20.0743 -19.4585 -19.4585 -19.3380 -19.3380 10.0559 10.0559 13.2546 13.2546 13.9026 13.9026 14.4415 14.4415 15.4480 15.4480 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.1286 0.4454 ( 1434 PWs) bands (ev): -43.3840 -43.3840 -20.1555 -20.1555 -19.5442 -19.5442 -19.3567 -19.3567 10.9088 10.9088 12.6916 12.6916 13.6754 13.6754 14.8462 14.8462 16.3575 16.3575 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1445 PWs) bands (ev): -43.3667 -43.3667 -20.2086 -20.2086 -19.5919 -19.5919 -19.3648 -19.3648 11.2701 11.2701 12.5935 12.5935 13.5341 13.5341 14.9218 14.9218 17.0220 17.0220 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1460 PWs) bands (ev): -43.4853 -43.4853 -19.9115 -19.9115 -19.2788 -19.2788 -19.1980 -19.1980 7.9237 7.9237 13.7107 13.7107 13.7692 13.7692 14.6207 14.6207 15.4075 15.4075 15.8028 15.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.0321 0.1670 ( 1448 PWs) bands (ev): -43.4682 -43.4682 -19.9502 -19.9502 -19.3220 -19.3220 -19.2334 -19.2334 8.4201 8.4201 13.7332 13.7332 13.8143 13.8143 14.7192 14.7192 14.9331 14.9331 16.0311 16.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.0321 0.2784 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.0321 0.3897 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.0321 0.5010 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5174 0.5174 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.1670 ( 1438 PWs) bands (ev): -43.4428 -43.4428 -20.0376 -20.0376 -19.4210 -19.4210 -19.2231 -19.2231 9.2553 9.2553 13.1841 13.1841 13.4044 13.4044 15.4845 15.4845 15.6132 15.6132 15.8611 15.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.0964 0.2784 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.3897 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.5010 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5890 -19.5890 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.0964 0.6124 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0964-0.0557 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.1928 0.2227 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.3340 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.1928 0.4454 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1928-0.1113 ( 1441 PWs) bands (ev): -43.4347 -43.4347 -20.0461 -20.0461 -19.4315 -19.4315 -19.2558 -19.2558 9.4759 9.4759 13.3764 13.3764 13.3796 13.3796 15.0323 15.0323 15.5577 15.5577 16.1341 16.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.1928-0.0000 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.2893 0.2784 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893 0.3897 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.5010 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893 0.6124 ( 1454 PWs) bands (ev): -43.3806 -43.3806 -20.1503 -20.1503 -19.5396 -19.5396 -19.4437 -19.4437 12.2497 12.2497 12.4776 12.4776 12.4947 12.4947 16.1030 16.1030 16.1121 16.1121 21.4131 21.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2893-0.1670 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.2893-0.0557 ( 1438 PWs) bands (ev): -43.4130 -43.4130 -20.0743 -20.0743 -19.4585 -19.4585 -19.3380 -19.3380 10.0559 10.0559 13.2546 13.2546 13.9026 13.9026 14.4415 14.4415 15.4480 15.4480 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.3857 0.3340 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5891 -19.5891 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.3857 0.4454 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1454 PWs) bands (ev): -43.3806 -43.3806 -20.1503 -20.1503 -19.5396 -19.5396 -19.4437 -19.4437 12.2497 12.2497 12.4776 12.4776 12.4947 12.4947 16.1030 16.1030 16.1121 16.1121 21.4179 21.4268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3857-0.2227 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3844 -43.3844 -20.1229 -20.1229 -19.5014 -19.5014 -19.4233 -19.4233 10.7517 10.7517 12.7594 12.7594 14.4479 14.4479 14.4739 14.4739 15.5556 15.5556 16.7105 16.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9464 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4821-0.1670 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3581 -43.3581 -20.1794 -20.1794 -19.5675 -19.5675 -19.4603 -19.4603 11.2821 11.2821 12.1618 12.1618 14.5674 14.5674 14.8463 14.8463 16.2465 16.2465 17.4143 17.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5891 -19.5891 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 0.5567 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5785 0.8907 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5785 1.0021 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2113 12.2113 13.6106 13.6106 15.1564 15.1564 16.7907 16.7907 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3424 -43.3424 -20.2180 -20.2180 -19.6132 -19.6132 -19.4695 -19.4695 11.5072 11.5072 11.8594 11.8594 14.5159 14.5159 14.9731 14.9731 16.9190 16.9190 18.8622 18.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.0000 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.3857 0.2227 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3424 -43.3424 -20.2180 -20.2180 -19.6132 -19.6132 -19.4695 -19.4695 11.5072 11.5072 11.8594 11.8594 14.5159 14.5159 14.9731 14.9731 16.9190 16.9190 18.8622 18.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.1670 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.2893 0.2784 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3581 -43.3581 -20.1794 -20.1794 -19.5675 -19.5675 -19.4603 -19.4603 11.2821 11.2821 12.1618 12.1618 14.5674 14.5674 14.8463 14.8463 16.2465 16.2465 17.4143 17.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1438 PWs) bands (ev): -43.4428 -43.4428 -20.0376 -20.0376 -19.4210 -19.4210 -19.2231 -19.2231 9.2553 9.2553 13.1841 13.1841 13.4044 13.4044 15.4845 15.4845 15.6132 15.6132 15.8611 15.8611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.1928 0.1113 ( 1441 PWs) bands (ev): -43.4347 -43.4347 -20.0461 -20.0461 -19.4315 -19.4315 -19.2558 -19.2558 9.4759 9.4759 13.3764 13.3764 13.3796 13.3796 15.0323 15.0323 15.5577 15.5577 16.1341 16.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.1928 0.2227 ( 1438 PWs) bands (ev): -43.4130 -43.4130 -20.0743 -20.0743 -19.4585 -19.4585 -19.3380 -19.3380 10.0559 10.0559 13.2546 13.2546 13.9026 13.9026 14.4415 14.4415 15.4480 15.4480 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.1928 0.3340 ( 1437 PWs) bands (ev): -43.3844 -43.3844 -20.1229 -20.1229 -19.5014 -19.5014 -19.4233 -19.4233 10.7517 10.7517 12.7594 12.7594 14.4479 14.4479 14.4739 14.4739 15.5556 15.5556 16.7105 16.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3581 -43.3581 -20.1794 -20.1794 -19.5675 -19.5675 -19.4603 -19.4603 11.2821 11.2821 12.1618 12.1618 14.5674 14.5674 14.8463 14.8463 16.2465 16.2465 17.4143 17.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3424 -43.3424 -20.2180 -20.2180 -19.6132 -19.6132 -19.4695 -19.4695 11.5072 11.5072 11.8594 11.8594 14.5159 14.5159 14.9731 14.9731 16.9190 16.9190 18.8622 18.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3055 15.3055 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.0964 0.1670 ( 1433 PWs) bands (ev): -43.4394 -43.4394 -20.0227 -20.0227 -19.4060 -19.4060 -19.2718 -19.2718 9.3084 9.3084 13.4502 13.4502 13.6534 13.6534 14.7203 14.7203 15.3028 15.3028 16.1966 16.1966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.0964 0.2784 ( 1438 PWs) bands (ev): -43.4130 -43.4130 -20.0743 -20.0743 -19.4585 -19.4585 -19.3380 -19.3380 10.0559 10.0559 13.2546 13.2546 13.9026 13.9026 14.4415 14.4415 15.4480 15.4480 16.4243 16.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.0964 0.3897 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2114 12.2114 13.6106 13.6106 15.1564 15.1564 16.7907 16.7907 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1446 PWs) bands (ev): -43.4551 -43.4551 -19.9961 -19.9961 -19.3783 -19.3783 -19.2237 -19.2237 8.8733 8.8733 13.3554 13.3554 13.4446 13.4446 15.3056 15.3056 15.3747 15.3747 15.9062 15.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.0000 0.2227 ( 1441 PWs) bands (ev): -43.4347 -43.4347 -20.0461 -20.0461 -19.4315 -19.4315 -19.2558 -19.2558 9.4759 9.4759 13.3764 13.3764 13.3796 13.3796 15.0323 15.0323 15.5577 15.5577 16.1341 16.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.0000 0.3340 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000 0.4454 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.0000-0.0000 ( 1436 PWs) bands (ev): -43.4627 -43.4627 -19.9777 -19.9777 -19.3558 -19.3558 -19.2138 -19.2138 8.6585 8.6585 13.3717 13.3717 13.3735 13.3735 15.3537 15.3537 15.6355 15.6355 15.6543 15.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1286 0.2227 ( 1446 PWs) bands (ev): -43.4110 -43.4110 -20.1457 -20.1457 -19.5084 -19.5084 -19.2407 -19.2407 10.2078 10.2078 12.8578 12.8578 13.4192 13.4192 15.6461 15.6461 15.9697 15.9697 16.5108 16.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5814 -19.5814 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286 0.5567 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.1286-0.1113 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.1286-0.0000 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.2784 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2936 -19.2936 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8199 15.8199 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5864 11.5864 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2362 19.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1185 0.1185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250 0.6124 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.2250-0.1670 ( 1438 PWs) bands (ev): -43.4037 -43.4037 -20.1469 -20.1469 -19.5192 -19.5192 -19.2729 -19.2729 10.4161 10.4161 13.0696 13.0696 13.1798 13.1798 15.3312 15.3312 16.2935 16.2935 16.4683 16.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.2250-0.0557 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.3340 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5815 -19.5815 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.4454 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5865 11.5865 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2361 19.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1185 0.1185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.3214 0.5567 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.3214-0.2227 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3840 -43.3840 -20.1555 -20.1555 -19.5442 -19.5442 -19.3567 -19.3567 10.9088 10.9088 12.6916 12.6916 13.6754 13.6754 14.8462 14.8462 16.3575 16.3575 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.4178 0.5010 ( 1453 PWs) bands (ev): -43.3811 -43.3811 -20.1672 -20.1672 -19.5824 -19.5824 -19.3683 -19.3683 11.9739 11.9739 12.4294 12.4294 12.6814 12.6814 15.9717 15.9717 16.0845 16.0845 19.9440 19.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.4178 0.6124 ( 1450 PWs) bands (ev): -43.3832 -43.3832 -20.1588 -20.1588 -19.5532 -19.5532 -19.3991 -19.3991 12.0551 12.0551 12.3653 12.3653 12.6470 12.6470 16.0394 16.0394 16.1024 16.1024 19.8392 19.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.4178 0.9464 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.4178-0.1670 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3581 -43.3581 -20.1794 -20.1794 -19.5675 -19.5675 -19.4603 -19.4603 11.2821 11.2821 12.1618 12.1618 14.5674 14.5674 14.8463 14.8463 16.2465 16.2465 17.4143 17.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1443 PWs) bands (ev): -43.3756 -43.3756 -20.1864 -20.1864 -19.6136 -19.6136 -19.3370 -19.3370 11.8670 11.8670 12.5150 12.5150 12.7122 12.7122 15.8043 15.8043 16.0910 16.0910 19.8172 19.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.5143 0.5567 ( 1445 PWs) bands (ev): -43.3833 -43.3833 -20.1789 -20.1789 -19.5776 -19.5776 -19.3430 -19.3430 11.5864 11.5864 12.4424 12.4424 13.0390 13.0390 15.9133 15.9133 16.1043 16.1043 19.2361 19.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1185 0.1185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.5143 0.8907 ( 1427 PWs) bands (ev): -43.3628 -43.3628 -20.2011 -20.2011 -19.6380 -19.6380 -19.3614 -19.3614 12.2834 12.2834 12.2956 12.2956 12.5315 12.5315 15.9401 15.9401 15.9611 15.9611 20.8459 20.8641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.5143 1.0021 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8746 11.8746 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5143-0.0000 ( 1429 PWs) bands (ev): -43.3342 -43.3342 -20.2145 -20.2145 -19.5873 -19.5873 -19.5409 -19.5409 11.3228 11.3228 11.6564 11.6564 15.4119 15.4119 15.4418 15.4418 16.3275 16.3275 18.2444 18.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5815 -19.5815 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.6124 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2935 -19.2935 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8199 15.8199 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8351 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.6107 0.9464 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8746 11.8746 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6107-0.0557 ( 1433 PWs) bands (ev): -43.3199 -43.3199 -20.2410 -20.2410 -19.6195 -19.6195 -19.5614 -19.5614 11.2734 11.2734 11.3393 11.3393 15.6820 15.6820 15.8230 15.8230 16.8281 16.8281 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.0557 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1670 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1433 PWs) bands (ev): -43.3199 -43.3199 -20.2410 -20.2410 -19.6195 -19.6195 -19.5614 -19.5614 11.2734 11.2734 11.3393 11.3393 15.6820 15.6820 15.8230 15.8230 16.8281 16.8281 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.3536-0.6124 ( 1434 PWs) bands (ev): -43.3131 -43.3131 -20.2518 -20.2518 -19.6284 -19.6284 -19.5783 -19.5783 11.1860 11.1860 11.1880 11.1880 15.7675 15.7675 16.6446 16.6446 16.6587 16.6587 21.2130 21.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 1446 PWs) bands (ev): -43.4110 -43.4110 -20.1457 -20.1457 -19.5084 -19.5084 -19.2407 -19.2407 10.2078 10.2078 12.8578 12.8578 13.4192 13.4192 15.6462 15.6462 15.9697 15.9697 16.5108 16.5108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1438 PWs) bands (ev): -43.4037 -43.4037 -20.1469 -20.1469 -19.5192 -19.5192 -19.2729 -19.2729 10.4161 10.4161 13.0696 13.0696 13.1798 13.1798 15.3312 15.3312 16.2935 16.2935 16.4683 16.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2571 0.2227 ( 1434 PWs) bands (ev): -43.3840 -43.3840 -20.1555 -20.1555 -19.5442 -19.5442 -19.3567 -19.3567 10.9088 10.9088 12.6916 12.6916 13.6754 13.6754 14.8463 14.8463 16.3575 16.3575 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3581 -43.3581 -20.1794 -20.1794 -19.5675 -19.5675 -19.4603 -19.4603 11.2821 11.2821 12.1618 12.1618 14.5674 14.5674 14.8463 14.8463 16.2465 16.2465 17.4143 17.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1429 PWs) bands (ev): -43.3342 -43.3342 -20.2145 -20.2145 -19.5873 -19.5873 -19.5409 -19.5409 11.3228 11.3228 11.6564 11.6564 15.4119 15.4119 15.4418 15.4418 16.3275 16.3275 18.2444 18.2444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1433 PWs) bands (ev): -43.3199 -43.3199 -20.2410 -20.2410 -19.6195 -19.6195 -19.5614 -19.5614 11.2734 11.2734 11.3393 11.3393 15.6820 15.6820 15.8230 15.8230 16.8281 16.8281 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0557 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.1670 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.1607 0.2784 ( 1436 PWs) bands (ev): -43.3841 -43.3841 -20.1391 -20.1391 -19.5312 -19.5312 -19.3830 -19.3830 10.8751 10.8751 12.6464 12.6464 13.9728 13.9728 14.6936 14.6936 15.9963 15.9963 16.8581 16.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1435 PWs) bands (ev): -43.3581 -43.3581 -20.1794 -20.1794 -19.5675 -19.5675 -19.4603 -19.4603 11.2821 11.2821 12.1618 12.1618 14.5674 14.5674 14.8463 14.8463 16.2465 16.2465 17.4143 17.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1435 PWs) bands (ev): -43.4261 -43.4261 -20.0778 -20.0778 -19.4586 -19.4586 -19.2596 -19.2596 9.8845 9.8845 12.9607 12.9607 13.1713 13.1713 15.3081 15.3081 16.0281 16.0281 16.2959 16.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9769 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.2227 ( 1435 PWs) bands (ev): -43.4079 -43.4079 -20.1112 -20.1112 -19.4985 -19.4985 -19.2996 -19.2996 10.3322 10.3322 12.9390 12.9390 13.4334 13.4334 14.9596 14.9596 16.0586 16.0586 16.4966 16.4966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.0643 0.3340 ( 1434 PWs) bands (ev): -43.3840 -43.3840 -20.1555 -20.1555 -19.5442 -19.5442 -19.3567 -19.3567 10.9088 10.9088 12.6916 12.6916 13.6754 13.6754 14.8462 14.8462 16.3575 16.3575 16.8473 16.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8746 11.8746 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4484 0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.1670 ( 1439 PWs) bands (ev): -43.4220 -43.4220 -20.0990 -20.0990 -19.4756 -19.4756 -19.2479 -19.2479 9.9605 9.9605 12.9874 12.9874 13.1919 13.1919 15.4607 15.4607 16.0023 16.0023 16.2939 16.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.2784 ( 1438 PWs) bands (ev): -43.4037 -43.4037 -20.1469 -20.1469 -19.5192 -19.5192 -19.2729 -19.2729 10.4161 10.4161 13.0696 13.0696 13.1798 13.1798 15.3312 15.3312 16.2935 16.2935 16.4683 16.4683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.3897 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636 0.0321 0.6124 ( 1427 PWs) bands (ev): -43.3628 -43.3628 -20.2011 -20.2011 -19.6380 -19.6380 -19.3614 -19.3614 12.2834 12.2834 12.2956 12.2956 12.5315 12.5315 15.9401 15.9401 15.9611 15.9611 20.8463 20.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636 0.0321-0.0557 ( 1441 PWs) bands (ev): -43.4329 -43.4329 -20.0659 -20.0659 -19.4406 -19.4406 -19.2471 -19.2471 9.7170 9.7170 12.9851 12.9851 13.0145 13.0145 15.6296 15.6296 15.8453 15.8453 16.2909 16.2909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4483 0.4483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.2784 ( 1446 PWs) bands (ev): -43.3921 -43.3921 -20.2147 -20.2147 -19.5548 -19.5548 -19.2501 -19.2501 10.5841 10.5841 12.6740 12.6740 13.9614 13.9614 15.7206 15.7206 16.0537 16.0537 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3897 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5814 -19.5814 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607 0.6124 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5890 -19.5890 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.1607-0.1670 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1607-0.0557 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571 0.3340 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4454 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2936 -19.2936 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8199 15.8199 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545 0.2571-0.2227 ( 1437 PWs) bands (ev): -43.3852 -43.3852 -20.2117 -20.2117 -19.5662 -19.5662 -19.2818 -19.2818 10.7933 10.7933 12.8949 12.8949 13.4414 13.4414 15.4341 15.4341 16.6731 16.6731 17.1027 17.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.2571-0.1113 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5815 -19.5815 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536 0.5010 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3294 -19.3294 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545 0.3536 0.6124 ( 1451 PWs) bands (ev): -43.3927 -43.3927 -20.1550 -20.1550 -19.5338 -19.5338 -19.3517 -19.3517 11.7198 11.7198 12.4365 12.4365 12.4470 12.4470 15.9869 15.9869 16.0059 16.0059 18.5782 18.5782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545 0.3536 0.9464 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5174 0.5174 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.3536-0.1670 ( 1445 PWs) bands (ev): -43.3667 -43.3667 -20.2086 -20.2086 -19.5919 -19.5919 -19.3648 -19.3648 11.2701 11.2701 12.5935 12.5935 13.5341 13.5341 14.9218 14.9218 17.0220 17.0220 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1439 PWs) bands (ev): -43.3821 -43.3821 -20.1794 -20.1794 -19.5891 -19.5891 -19.3248 -19.3248 11.6177 11.6177 12.3996 12.3996 12.9180 12.9180 15.6554 15.6554 16.1231 16.1231 18.6940 18.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 0.5567 ( 1449 PWs) bands (ev): -43.3902 -43.3902 -20.1674 -20.1674 -19.5547 -19.5547 -19.3293 -19.3293 11.4786 11.4786 12.4751 12.4751 12.7898 12.7898 15.8543 15.8543 16.0773 16.0773 18.5014 18.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545 0.4500 0.8907 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.4500 1.0021 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2113 12.2113 13.6106 13.6106 15.1564 15.1564 16.7907 16.7907 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3424 -43.3424 -20.2180 -20.2180 -19.6132 -19.6132 -19.4695 -19.4695 11.5072 11.5072 11.8594 11.8594 14.5159 14.5159 14.9731 14.9731 16.9190 16.9190 18.8622 18.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1440 PWs) bands (ev): -43.3835 -43.3835 -20.1943 -20.1943 -19.5815 -19.5815 -19.3064 -19.3064 11.2310 11.2310 12.6416 12.6416 13.1450 13.1450 15.6428 15.6428 16.2039 16.2039 18.3138 18.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.6124 ( 1440 PWs) bands (ev): -43.3890 -43.3890 -20.1940 -20.1940 -19.5639 -19.5639 -19.2935 -19.2935 11.0478 11.0478 12.5435 12.5435 13.4027 13.4027 15.8199 15.8199 16.0720 16.0720 18.0827 18.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8351 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.5464 0.9464 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8746 11.8746 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5464-0.0557 ( 1433 PWs) bands (ev): -43.3199 -43.3199 -20.2410 -20.2410 -19.6195 -19.6195 -19.5614 -19.5614 11.2734 11.2734 11.3393 11.3393 15.6820 15.6820 15.8230 15.8230 16.8281 16.8281 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1438 PWs) bands (ev): -43.3872 -43.3872 -20.2168 -20.2168 -19.5674 -19.5674 -19.2695 -19.2695 10.7881 10.7881 12.6632 12.6632 13.7663 13.7663 15.6799 15.6799 16.2048 16.2048 17.5450 17.5450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7794 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5174 0.5174 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.6428 0.8907 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2113 12.2113 13.6106 13.6106 15.1564 15.1564 16.7906 16.7906 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1134 ( 1434 PWs) bands (ev): -43.3131 -43.3131 -20.2518 -20.2518 -19.6284 -19.6284 -19.5783 -19.5783 11.1860 11.1860 11.1880 11.1880 15.7675 15.7675 16.6446 16.6446 16.6587 16.6587 21.2130 21.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6428-0.0000 ( 1448 PWs) bands (ev): -43.3065 -43.3065 -20.2612 -20.2612 -19.6190 -19.6190 -19.6124 -19.6124 11.0407 11.0407 11.0529 11.0529 16.6078 16.6078 16.6335 16.6335 16.8148 16.8148 20.6965 20.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 1446 PWs) bands (ev): -43.3921 -43.3921 -20.2147 -20.2147 -19.5548 -19.5548 -19.2501 -19.2501 10.5841 10.5841 12.6740 12.6740 13.9614 13.9614 15.7206 15.7206 16.0537 16.0537 17.1327 17.1327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1437 PWs) bands (ev): -43.3852 -43.3852 -20.2117 -20.2117 -19.5662 -19.5662 -19.2817 -19.2817 10.7933 10.7933 12.8949 12.8949 13.4414 13.4414 15.4341 15.4341 16.6731 16.6731 17.1027 17.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.3214 0.2227 ( 1445 PWs) bands (ev): -43.3667 -43.3667 -20.2086 -20.2086 -19.5919 -19.5919 -19.3648 -19.3648 11.2701 11.2701 12.5935 12.5935 13.5341 13.5341 14.9218 14.9218 17.0220 17.0220 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3424 -43.3424 -20.2180 -20.2180 -19.6132 -19.6132 -19.4695 -19.4695 11.5072 11.5072 11.8594 11.8594 14.5159 14.5159 14.9731 14.9731 16.9190 16.9190 18.8622 18.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1433 PWs) bands (ev): -43.3199 -43.3199 -20.2410 -20.2410 -19.6195 -19.6195 -19.5613 -19.5613 11.2734 11.2734 11.3393 11.3393 15.6820 15.6820 15.8230 15.8230 16.8281 16.8281 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5567 ( 1448 PWs) bands (ev): -43.3065 -43.3065 -20.2612 -20.2612 -19.6190 -19.6190 -19.6124 -19.6124 11.0407 11.0407 11.0529 11.0529 16.6078 16.6078 16.6335 16.6335 16.8148 16.8148 20.6965 20.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0557 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1670 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3381 -43.3381 -20.2161 -20.2161 -19.6107 -19.6107 -19.4960 -19.4960 11.4759 11.4759 11.7266 11.7266 14.6027 14.6027 15.5106 15.5106 16.5581 16.5581 18.7305 18.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5010 ( 1433 PWs) bands (ev): -43.3199 -43.3199 -20.2410 -20.2410 -19.6195 -19.6195 -19.5614 -19.5614 11.2734 11.2734 11.3393 11.3393 15.6820 15.6820 15.8230 15.8230 16.8281 16.8281 19.7717 19.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6124 ( 1434 PWs) bands (ev): -43.3131 -43.3131 -20.2518 -20.2518 -19.6284 -19.6284 -19.5783 -19.5783 11.1860 11.1860 11.1880 11.1880 15.7675 15.7675 16.6446 16.6446 16.6587 16.6587 21.2131 21.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1113 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286 0.2227 ( 1448 PWs) bands (ev): -43.3832 -43.3832 -20.1679 -20.1679 -19.5679 -19.5679 -19.3336 -19.3336 11.2042 11.2042 12.4737 12.4737 13.3426 13.3426 15.1816 15.1816 16.1900 16.1900 17.6090 17.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1441 PWs) bands (ev): -43.3619 -43.3619 -20.1937 -20.1937 -19.5945 -19.5945 -19.4024 -19.4024 11.4616 11.4616 12.2340 12.2340 13.7574 13.7574 15.0687 15.0687 16.4911 16.4911 18.0158 18.0158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1437 PWs) bands (ev): -43.3424 -43.3424 -20.2180 -20.2180 -19.6132 -19.6132 -19.4695 -19.4695 11.5072 11.5072 11.8594 11.8594 14.5159 14.5159 14.9731 14.9731 16.9190 16.9190 18.8622 18.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1434 PWs) bands (ev): -43.3307 -43.3307 -20.2309 -20.2309 -19.6315 -19.6315 -19.5032 -19.5032 11.5130 11.5130 11.5820 11.5820 14.5349 14.5349 15.8281 15.8281 16.7255 16.7255 20.2913 20.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.1286-0.0000 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.1670 ( 1439 PWs) bands (ev): -43.3994 -43.3994 -20.1516 -20.1516 -19.5341 -19.5341 -19.2903 -19.2903 10.8419 10.8419 12.6582 12.6582 13.0434 13.0434 15.4812 15.4812 16.1176 16.1176 17.3540 17.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0885 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545-0.0321 0.2784 ( 1441 PWs) bands (ev): -43.3837 -43.3837 -20.1844 -20.1844 -19.5664 -19.5664 -19.3156 -19.3156 11.0164 11.0164 12.7997 12.7997 13.2153 13.2153 15.2340 15.2340 16.4309 16.4309 17.4045 17.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1445 PWs) bands (ev): -43.3667 -43.3667 -20.2086 -20.2086 -19.5919 -19.5919 -19.3648 -19.3648 11.2701 11.2701 12.5935 12.5935 13.5341 13.5341 14.9218 14.9218 17.0220 17.0220 17.7863 17.7863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1435 PWs) bands (ev): -43.3537 -43.3537 -20.2150 -20.2150 -19.6188 -19.6188 -19.4075 -19.4075 11.5893 11.5893 12.2114 12.2114 13.6106 13.6106 15.1564 15.1564 16.7907 16.7907 19.0929 19.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1438 PWs) bands (ev): -43.3488 -43.3488 -20.2137 -20.2137 -19.6339 -19.6339 -19.4222 -19.4222 11.8746 11.8746 11.9406 11.9406 13.4507 13.4507 15.7191 15.7191 16.3519 16.3519 19.7975 19.7975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545 0.0643 0.2227 ( 1442 PWs) bands (ev): -43.3967 -43.3967 -20.1840 -20.1840 -19.5434 -19.5434 -19.2640 -19.2640 10.6430 10.6430 12.7481 12.7481 13.4293 13.4293 15.6410 15.6410 16.1133 16.1133 17.1513 17.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3340 ( 1437 PWs) bands (ev): -43.3852 -43.3852 -20.2117 -20.2117 -19.5662 -19.5662 -19.2818 -19.2818 10.7933 10.7933 12.8949 12.8949 13.4414 13.4414 15.4341 15.4341 16.6731 16.6731 17.1027 17.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.4454 ( 1442 PWs) bands (ev): -43.3747 -43.3747 -20.2128 -20.2128 -19.5910 -19.5910 -19.3207 -19.3207 11.1637 11.1637 13.0107 13.0107 13.0237 13.0237 15.2733 15.2733 16.6941 16.6941 18.0102 18.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5174 0.5174 0.2925 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643 0.5567 ( 1435 PWs) bands (ev): -43.3685 -43.3685 -20.1994 -20.1994 -19.6148 -19.6148 -19.3497 -19.3497 11.6906 11.6906 12.4438 12.4438 13.0041 13.0041 15.4655 15.4655 16.3059 16.3059 18.9802 18.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6361 0.6361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.1113 ( 1441 PWs) bands (ev): -43.4054 -43.4054 -20.1467 -20.1467 -19.5171 -19.5171 -19.2772 -19.2772 10.6884 10.6884 12.6959 12.6959 12.9575 12.9575 15.7357 15.7357 15.9905 15.9905 17.2901 17.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4545 0.0643-0.0000 ( 1439 PWs) bands (ev): -43.4087 -43.4087 -20.1294 -20.1294 -19.5015 -19.5015 -19.2917 -19.2917 10.7620 10.7620 12.6276 12.6276 12.7443 12.7443 15.7424 15.7424 15.9818 15.9818 17.3757 17.3757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0117 ev ! total energy = -115.36741974 Ry Harris-Foulkes estimate = -115.36741974 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.11777082 Ry hartree contribution = 23.55192390 Ry xc contribution = -14.30558820 Ry ewald contribution = -84.49577528 Ry smearing contrib. (-TS) = -0.00020934 Ry convergence has been achieved in 7 iterations Writing output data file Ti.save init_run : 1.58s CPU 1.72s WALL ( 1 calls) electrons : 52.64s CPU 55.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.62s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 48.60s CPU 51.13s WALL ( 8 calls) sum_band : 4.02s CPU 4.22s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 6222 calls) cegterg : 47.18s CPU 48.61s WALL ( 2928 calls) Called by sum_band: Called by *egterg: h_psi : 26.03s CPU 26.93s WALL ( 11051 calls) g_psi : 0.07s CPU 0.06s WALL ( 7757 calls) cdiaghg : 18.48s CPU 19.02s WALL ( 10319 calls) cegterg:over : 1.24s CPU 1.30s WALL ( 7757 calls) cegterg:upda : 0.97s CPU 1.06s WALL ( 7757 calls) cegterg:last : 0.55s CPU 0.49s WALL ( 3294 calls) cdiaghg:chol : 1.08s CPU 1.08s WALL ( 10319 calls) cdiaghg:inve : 0.24s CPU 0.23s WALL ( 10319 calls) cdiaghg:para : 1.30s CPU 1.42s WALL ( 20638 calls) Called by h_psi: h_psi:vloc : 24.04s CPU 24.94s WALL ( 11051 calls) h_psi:vnl : 1.94s CPU 1.95s WALL ( 11051 calls) add_vuspsi : 1.13s CPU 1.05s WALL ( 11051 calls) General routines calbec : 0.76s CPU 0.87s WALL ( 11051 calls) fft : 0.01s CPU 0.01s WALL ( 137 calls) fftw : 26.35s CPU 27.46s WALL ( 830764 calls) Parallel routines fft_scatter : 16.48s CPU 17.14s WALL ( 830901 calls) PWSCF : 0m58.86s CPU 1m47.66s WALL This run was terminated on: 21:18:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=