Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 1:23 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 14 11 4 206 146 29 Max 15 12 5 209 160 32 Sum 513 415 147 7463 5451 1111 bravais-lattice index = 14 lattice parameter (alat) = 6.6594 a.u. unit-cell volume = 195.6033 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 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)= 6.659394 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.540974 celldm(5)= 0.540974 celldm(6)= 0.540974 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.540974 0.841039 0.000000 ) a(3) = ( 0.540974 0.295255 0.787509 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.643222 -0.445785 ) b(2) = ( 0.000000 1.189005 -0.445785 ) b(3) = ( 0.000000 0.000000 1.269826 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1410918), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2821836), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4232754), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5643672), wk = 0.0027435 k( 6) = ( 0.0000000 0.1321117 -0.0495317), wk = 0.0027435 k( 7) = ( 0.0000000 0.1321117 0.0915601), wk = 0.0027435 k( 8) = ( 0.0000000 0.1321117 0.2326519), wk = 0.0027435 k( 9) = ( 0.0000000 0.1321117 0.3737437), wk = 0.0027435 k( 10) = ( 0.0000000 0.1321117 0.5148355), wk = 0.0027435 k( 11) = ( 0.0000000 0.1321117 -0.6138989), wk = 0.0027435 k( 12) = ( 0.0000000 0.1321117 -0.4728071), wk = 0.0027435 k( 13) = ( 0.0000000 0.1321117 -0.3317153), wk = 0.0027435 k( 14) = ( 0.0000000 0.1321117 -0.1906235), wk = 0.0027435 k( 15) = ( 0.0000000 0.2642234 -0.0990634), wk = 0.0027435 k( 16) = ( 0.0000000 0.2642234 0.0420284), wk = 0.0027435 k( 17) = ( 0.0000000 0.2642234 0.1831202), wk = 0.0027435 k( 18) = ( 0.0000000 0.2642234 0.3242120), wk = 0.0027435 k( 19) = ( 0.0000000 0.2642234 0.4653038), wk = 0.0027435 k( 20) = ( 0.0000000 0.2642234 -0.6634305), wk = 0.0027435 k( 21) = ( 0.0000000 0.2642234 -0.5223387), wk = 0.0027435 k( 22) = ( 0.0000000 0.2642234 -0.3812470), wk = 0.0027435 k( 23) = ( 0.0000000 0.2642234 -0.2401552), wk = 0.0027435 k( 24) = ( 0.0000000 0.3963352 -0.1485950), wk = 0.0027435 k( 25) = ( 0.0000000 0.3963352 -0.0075033), wk = 0.0027435 k( 26) = ( 0.0000000 0.3963352 0.1335885), wk = 0.0027435 k( 27) = ( 0.0000000 0.3963352 0.2746803), wk = 0.0027435 k( 28) = ( 0.0000000 0.3963352 0.4157721), wk = 0.0027435 k( 29) = ( 0.0000000 0.3963352 -0.7129622), wk = 0.0027435 k( 30) = ( 0.0000000 0.3963352 -0.5718704), wk = 0.0027435 k( 31) = ( 0.0000000 0.3963352 -0.4307786), wk = 0.0027435 k( 32) = ( 0.0000000 0.3963352 -0.2896868), wk = 0.0027435 k( 33) = ( 0.0000000 0.5284469 -0.1981267), wk = 0.0027435 k( 34) = ( 0.0000000 0.5284469 -0.0570349), wk = 0.0027435 k( 35) = ( 0.0000000 0.5284469 0.0840569), wk = 0.0027435 k( 36) = ( 0.0000000 0.5284469 0.2251487), wk = 0.0027435 k( 37) = ( 0.0000000 0.5284469 0.3662404), wk = 0.0027435 k( 38) = ( 0.0000000 0.5284469 -0.7624939), wk = 0.0027435 k( 39) = ( 0.0000000 0.5284469 -0.6214021), wk = 0.0027435 k( 40) = ( 0.0000000 0.5284469 -0.4803103), wk = 0.0027435 k( 41) = ( 0.0000000 0.5284469 -0.3392185), wk = 0.0027435 k( 42) = ( 0.1111111 -0.0714691 -0.0495317), wk = 0.0027435 k( 43) = ( 0.1111111 -0.0714691 0.0915601), wk = 0.0027435 k( 44) = ( 0.1111111 -0.0714691 0.2326519), wk = 0.0027435 k( 45) = ( 0.1111111 -0.0714691 0.3737437), wk = 0.0027435 k( 46) = ( 0.1111111 -0.0714691 0.5148355), wk = 0.0027435 k( 47) = ( 0.1111111 -0.0714691 -0.6138989), wk = 0.0027435 k( 48) = ( 0.1111111 -0.0714691 -0.4728071), wk = 0.0027435 k( 49) = ( 0.1111111 -0.0714691 -0.3317153), wk = 0.0027435 k( 50) = ( 0.1111111 -0.0714691 -0.1906235), wk = 0.0027435 k( 51) = ( 0.1111111 0.0606427 -0.0990634), wk = 0.0027435 k( 52) = ( 0.1111111 0.0606427 0.0420284), wk = 0.0027435 k( 53) = ( 0.1111111 0.0606427 0.1831202), wk = 0.0027435 k( 54) = ( 0.1111111 0.0606427 0.3242120), wk = 0.0027435 k( 55) = ( 0.1111111 0.0606427 0.4653038), wk = 0.0027435 k( 56) = ( 0.1111111 0.0606427 -0.6634305), wk = 0.0027435 k( 57) = ( 0.1111111 0.0606427 -0.5223387), wk = 0.0027435 k( 58) = ( 0.1111111 0.0606427 -0.3812470), wk = 0.0027435 k( 59) = ( 0.1111111 0.0606427 -0.2401552), wk = 0.0027435 k( 60) = ( 0.1111111 0.1927544 -0.1485950), wk = 0.0027435 k( 61) = ( 0.1111111 0.1927544 -0.0075033), wk = 0.0027435 k( 62) = ( 0.1111111 0.1927544 0.1335885), wk = 0.0027435 k( 63) = ( 0.1111111 0.1927544 0.2746803), wk = 0.0027435 k( 64) = ( 0.1111111 0.1927544 0.4157721), wk = 0.0027435 k( 65) = ( 0.1111111 0.1927544 -0.7129622), wk = 0.0027435 k( 66) = ( 0.1111111 0.1927544 -0.5718704), wk = 0.0027435 k( 67) = ( 0.1111111 0.1927544 -0.4307786), wk = 0.0027435 k( 68) = ( 0.1111111 0.1927544 -0.2896868), wk = 0.0027435 k( 69) = ( 0.1111111 0.3248661 -0.1981267), wk = 0.0027435 k( 70) = ( 0.1111111 0.3248661 -0.0570349), wk = 0.0027435 k( 71) = ( 0.1111111 0.3248661 0.0840569), wk = 0.0027435 k( 72) = ( 0.1111111 0.3248661 0.2251487), wk = 0.0027435 k( 73) = ( 0.1111111 0.3248661 0.3662404), wk = 0.0027435 k( 74) = ( 0.1111111 0.3248661 -0.7624939), wk = 0.0027435 k( 75) = ( 0.1111111 0.3248661 -0.6214021), wk = 0.0027435 k( 76) = ( 0.1111111 0.3248661 -0.4803103), wk = 0.0027435 k( 77) = ( 0.1111111 0.3248661 -0.3392185), wk = 0.0027435 k( 78) = ( 0.1111111 0.4569778 -0.2476584), wk = 0.0027435 k( 79) = ( 0.1111111 0.4569778 -0.1065666), wk = 0.0027435 k( 80) = ( 0.1111111 0.4569778 0.0345252), wk = 0.0027435 k( 81) = ( 0.1111111 0.4569778 0.1756170), wk = 0.0027435 k( 82) = ( 0.1111111 0.4569778 0.3167088), wk = 0.0027435 k( 83) = ( 0.1111111 0.4569778 -0.8120256), wk = 0.0027435 k( 84) = ( 0.1111111 0.4569778 -0.6709338), wk = 0.0027435 k( 85) = ( 0.1111111 0.4569778 -0.5298420), wk = 0.0027435 k( 86) = ( 0.1111111 0.4569778 -0.3887502), wk = 0.0027435 k( 87) = ( 0.1111111 -0.5999160 0.1485950), wk = 0.0027435 k( 88) = ( 0.1111111 -0.5999160 0.2896868), wk = 0.0027435 k( 89) = ( 0.1111111 -0.5999160 0.4307786), wk = 0.0027435 k( 90) = ( 0.1111111 -0.5999160 0.5718704), wk = 0.0027435 k( 91) = ( 0.1111111 -0.5999160 0.7129622), wk = 0.0027435 k( 92) = ( 0.1111111 -0.5999160 -0.4157721), wk = 0.0027435 k( 93) = ( 0.1111111 -0.5999160 -0.2746803), wk = 0.0027435 k( 94) = ( 0.1111111 -0.5999160 -0.1335885), wk = 0.0027435 k( 95) = ( 0.1111111 -0.5999160 0.0075033), wk = 0.0027435 k( 96) = ( 0.1111111 -0.4678042 0.0990634), wk = 0.0027435 k( 97) = ( 0.1111111 -0.4678042 0.2401552), wk = 0.0027435 k( 98) = ( 0.1111111 -0.4678042 0.3812470), wk = 0.0027435 k( 99) = ( 0.1111111 -0.4678042 0.5223387), wk = 0.0027435 k( 100) = ( 0.1111111 -0.4678042 0.6634305), wk = 0.0027435 k( 101) = ( 0.1111111 -0.4678042 -0.4653038), wk = 0.0027435 k( 102) = ( 0.1111111 -0.4678042 -0.3242120), wk = 0.0027435 k( 103) = ( 0.1111111 -0.4678042 -0.1831202), wk = 0.0027435 k( 104) = ( 0.1111111 -0.4678042 -0.0420284), wk = 0.0027435 k( 105) = ( 0.1111111 -0.3356925 0.0495317), wk = 0.0027435 k( 106) = ( 0.1111111 -0.3356925 0.1906235), wk = 0.0027435 k( 107) = ( 0.1111111 -0.3356925 0.3317153), wk = 0.0027435 k( 108) = ( 0.1111111 -0.3356925 0.4728071), wk = 0.0027435 k( 109) = ( 0.1111111 -0.3356925 0.6138989), wk = 0.0027435 k( 110) = ( 0.1111111 -0.3356925 -0.5148355), wk = 0.0027435 k( 111) = ( 0.1111111 -0.3356925 -0.3737437), wk = 0.0027435 k( 112) = ( 0.1111111 -0.3356925 -0.2326519), wk = 0.0027435 k( 113) = ( 0.1111111 -0.3356925 -0.0915601), wk = 0.0027435 k( 114) = ( 0.1111111 -0.2035808 0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.2035808 0.1410918), wk = 0.0027435 k( 116) = ( 0.1111111 -0.2035808 0.2821836), wk = 0.0027435 k( 117) = ( 0.1111111 -0.2035808 0.4232754), wk = 0.0027435 k( 118) = ( 0.1111111 -0.2035808 0.5643672), wk = 0.0027435 k( 119) = ( 0.1111111 -0.2035808 -0.5643672), wk = 0.0027435 k( 120) = ( 0.1111111 -0.2035808 -0.4232754), wk = 0.0027435 k( 121) = ( 0.1111111 -0.2035808 -0.2821836), wk = 0.0027435 k( 122) = ( 0.1111111 -0.2035808 -0.1410918), wk = 0.0027435 k( 123) = ( 0.2222222 -0.1429381 -0.0990634), wk = 0.0027435 k( 124) = ( 0.2222222 -0.1429381 0.0420284), wk = 0.0027435 k( 125) = ( 0.2222222 -0.1429381 0.1831202), wk = 0.0027435 k( 126) = ( 0.2222222 -0.1429381 0.3242120), wk = 0.0027435 k( 127) = ( 0.2222222 -0.1429381 0.4653038), wk = 0.0027435 k( 128) = ( 0.2222222 -0.1429381 -0.6634305), wk = 0.0027435 k( 129) = ( 0.2222222 -0.1429381 -0.5223387), wk = 0.0027435 k( 130) = ( 0.2222222 -0.1429381 -0.3812470), wk = 0.0027435 k( 131) = ( 0.2222222 -0.1429381 -0.2401552), wk = 0.0027435 k( 132) = ( 0.2222222 -0.0108264 -0.1485950), wk = 0.0027435 k( 133) = ( 0.2222222 -0.0108264 -0.0075033), wk = 0.0027435 k( 134) = ( 0.2222222 -0.0108264 0.1335885), wk = 0.0027435 k( 135) = ( 0.2222222 -0.0108264 0.2746803), wk = 0.0027435 k( 136) = ( 0.2222222 -0.0108264 0.4157721), wk = 0.0027435 k( 137) = ( 0.2222222 -0.0108264 -0.7129622), wk = 0.0027435 k( 138) = ( 0.2222222 -0.0108264 -0.5718704), wk = 0.0027435 k( 139) = ( 0.2222222 -0.0108264 -0.4307786), wk = 0.0027435 k( 140) = ( 0.2222222 -0.0108264 -0.2896868), wk = 0.0027435 k( 141) = ( 0.2222222 0.1212853 -0.1981267), wk = 0.0027435 k( 142) = ( 0.2222222 0.1212853 -0.0570349), wk = 0.0027435 k( 143) = ( 0.2222222 0.1212853 0.0840569), wk = 0.0027435 k( 144) = ( 0.2222222 0.1212853 0.2251487), wk = 0.0027435 k( 145) = ( 0.2222222 0.1212853 0.3662404), wk = 0.0027435 k( 146) = ( 0.2222222 0.1212853 -0.7624939), wk = 0.0027435 k( 147) = ( 0.2222222 0.1212853 -0.6214021), wk = 0.0027435 k( 148) = ( 0.2222222 0.1212853 -0.4803103), wk = 0.0027435 k( 149) = ( 0.2222222 0.1212853 -0.3392185), wk = 0.0027435 k( 150) = ( 0.2222222 0.2533970 -0.2476584), wk = 0.0027435 k( 151) = ( 0.2222222 0.2533970 -0.1065666), wk = 0.0027435 k( 152) = ( 0.2222222 0.2533970 0.0345252), wk = 0.0027435 k( 153) = ( 0.2222222 0.2533970 0.1756170), wk = 0.0027435 k( 154) = ( 0.2222222 0.2533970 0.3167088), wk = 0.0027435 k( 155) = ( 0.2222222 0.2533970 -0.8120256), wk = 0.0027435 k( 156) = ( 0.2222222 0.2533970 -0.6709338), wk = 0.0027435 k( 157) = ( 0.2222222 0.2533970 -0.5298420), wk = 0.0027435 k( 158) = ( 0.2222222 0.2533970 -0.3887502), wk = 0.0027435 k( 159) = ( 0.2222222 0.3855087 -0.2971901), wk = 0.0027435 k( 160) = ( 0.2222222 0.3855087 -0.1560983), wk = 0.0027435 k( 161) = ( 0.2222222 0.3855087 -0.0150065), wk = 0.0027435 k( 162) = ( 0.2222222 0.3855087 0.1260853), wk = 0.0027435 k( 163) = ( 0.2222222 0.3855087 0.2671771), wk = 0.0027435 k( 164) = ( 0.2222222 0.3855087 -0.8615573), wk = 0.0027435 k( 165) = ( 0.2222222 0.3855087 -0.7204655), wk = 0.0027435 k( 166) = ( 0.2222222 0.3855087 -0.5793737), wk = 0.0027435 k( 167) = ( 0.2222222 0.3855087 -0.4382819), wk = 0.0027435 k( 168) = ( 0.2222222 -0.6713850 0.0990634), wk = 0.0027435 k( 169) = ( 0.2222222 -0.6713850 0.2401552), wk = 0.0027435 k( 170) = ( 0.2222222 -0.6713850 0.3812470), wk = 0.0027435 k( 171) = ( 0.2222222 -0.6713850 0.5223387), wk = 0.0027435 k( 172) = ( 0.2222222 -0.6713850 0.6634305), wk = 0.0027435 k( 173) = ( 0.2222222 -0.6713850 -0.4653038), wk = 0.0027435 k( 174) = ( 0.2222222 -0.6713850 -0.3242120), wk = 0.0027435 k( 175) = ( 0.2222222 -0.6713850 -0.1831202), wk = 0.0027435 k( 176) = ( 0.2222222 -0.6713850 -0.0420284), wk = 0.0027435 k( 177) = ( 0.2222222 -0.5392733 0.0495317), wk = 0.0027435 k( 178) = ( 0.2222222 -0.5392733 0.1906235), wk = 0.0027435 k( 179) = ( 0.2222222 -0.5392733 0.3317153), wk = 0.0027435 k( 180) = ( 0.2222222 -0.5392733 0.4728071), wk = 0.0027435 k( 181) = ( 0.2222222 -0.5392733 0.6138989), wk = 0.0027435 k( 182) = ( 0.2222222 -0.5392733 -0.5148355), wk = 0.0027435 k( 183) = ( 0.2222222 -0.5392733 -0.3737437), wk = 0.0027435 k( 184) = ( 0.2222222 -0.5392733 -0.2326519), wk = 0.0027435 k( 185) = ( 0.2222222 -0.5392733 -0.0915601), wk = 0.0027435 k( 186) = ( 0.2222222 -0.4071616 -0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.4071616 0.1410918), wk = 0.0027435 k( 188) = ( 0.2222222 -0.4071616 0.2821836), wk = 0.0027435 k( 189) = ( 0.2222222 -0.4071616 0.4232754), wk = 0.0027435 k( 190) = ( 0.2222222 -0.4071616 0.5643672), wk = 0.0027435 k( 191) = ( 0.2222222 -0.4071616 -0.5643672), wk = 0.0027435 k( 192) = ( 0.2222222 -0.4071616 -0.4232754), wk = 0.0027435 k( 193) = ( 0.2222222 -0.4071616 -0.2821836), wk = 0.0027435 k( 194) = ( 0.2222222 -0.4071616 -0.1410918), wk = 0.0027435 k( 195) = ( 0.2222222 -0.2750499 -0.0495317), wk = 0.0027435 k( 196) = ( 0.2222222 -0.2750499 0.0915601), wk = 0.0027435 k( 197) = ( 0.2222222 -0.2750499 0.2326519), wk = 0.0027435 k( 198) = ( 0.2222222 -0.2750499 0.3737437), wk = 0.0027435 k( 199) = ( 0.2222222 -0.2750499 0.5148355), wk = 0.0027435 k( 200) = ( 0.2222222 -0.2750499 -0.6138989), wk = 0.0027435 k( 201) = ( 0.2222222 -0.2750499 -0.4728071), wk = 0.0027435 k( 202) = ( 0.2222222 -0.2750499 -0.3317153), wk = 0.0027435 k( 203) = ( 0.2222222 -0.2750499 -0.1906235), wk = 0.0027435 k( 204) = ( 0.3333333 -0.2144072 -0.1485950), wk = 0.0027435 k( 205) = ( 0.3333333 -0.2144072 -0.0075033), wk = 0.0027435 k( 206) = ( 0.3333333 -0.2144072 0.1335885), wk = 0.0027435 k( 207) = ( 0.3333333 -0.2144072 0.2746803), wk = 0.0027435 k( 208) = ( 0.3333333 -0.2144072 0.4157721), wk = 0.0027435 k( 209) = ( 0.3333333 -0.2144072 -0.7129622), wk = 0.0027435 k( 210) = ( 0.3333333 -0.2144072 -0.5718704), wk = 0.0027435 k( 211) = ( 0.3333333 -0.2144072 -0.4307786), wk = 0.0027435 k( 212) = ( 0.3333333 -0.2144072 -0.2896868), wk = 0.0027435 k( 213) = ( 0.3333333 -0.0822955 -0.1981267), wk = 0.0027435 k( 214) = ( 0.3333333 -0.0822955 -0.0570349), wk = 0.0027435 k( 215) = ( 0.3333333 -0.0822955 0.0840569), wk = 0.0027435 k( 216) = ( 0.3333333 -0.0822955 0.2251487), wk = 0.0027435 k( 217) = ( 0.3333333 -0.0822955 0.3662404), wk = 0.0027435 k( 218) = ( 0.3333333 -0.0822955 -0.7624939), wk = 0.0027435 k( 219) = ( 0.3333333 -0.0822955 -0.6214021), wk = 0.0027435 k( 220) = ( 0.3333333 -0.0822955 -0.4803103), wk = 0.0027435 k( 221) = ( 0.3333333 -0.0822955 -0.3392185), wk = 0.0027435 k( 222) = ( 0.3333333 0.0498162 -0.2476584), wk = 0.0027435 k( 223) = ( 0.3333333 0.0498162 -0.1065666), wk = 0.0027435 k( 224) = ( 0.3333333 0.0498162 0.0345252), wk = 0.0027435 k( 225) = ( 0.3333333 0.0498162 0.1756170), wk = 0.0027435 k( 226) = ( 0.3333333 0.0498162 0.3167088), wk = 0.0027435 k( 227) = ( 0.3333333 0.0498162 -0.8120256), wk = 0.0027435 k( 228) = ( 0.3333333 0.0498162 -0.6709338), wk = 0.0027435 k( 229) = ( 0.3333333 0.0498162 -0.5298420), wk = 0.0027435 k( 230) = ( 0.3333333 0.0498162 -0.3887502), wk = 0.0027435 k( 231) = ( 0.3333333 0.1819280 -0.2971901), wk = 0.0027435 k( 232) = ( 0.3333333 0.1819280 -0.1560983), wk = 0.0027435 k( 233) = ( 0.3333333 0.1819280 -0.0150065), wk = 0.0027435 k( 234) = ( 0.3333333 0.1819280 0.1260853), wk = 0.0027435 k( 235) = ( 0.3333333 0.1819280 0.2671771), wk = 0.0027435 k( 236) = ( 0.3333333 0.1819280 -0.8615573), wk = 0.0027435 k( 237) = ( 0.3333333 0.1819280 -0.7204655), wk = 0.0027435 k( 238) = ( 0.3333333 0.1819280 -0.5793737), wk = 0.0027435 k( 239) = ( 0.3333333 0.1819280 -0.4382819), wk = 0.0027435 k( 240) = ( 0.3333333 0.3140397 -0.3467218), wk = 0.0027435 k( 241) = ( 0.3333333 0.3140397 -0.2056300), wk = 0.0027435 k( 242) = ( 0.3333333 0.3140397 -0.0645382), wk = 0.0027435 k( 243) = ( 0.3333333 0.3140397 0.0765536), wk = 0.0027435 k( 244) = ( 0.3333333 0.3140397 0.2176454), wk = 0.0027435 k( 245) = ( 0.3333333 0.3140397 -0.9110890), wk = 0.0027435 k( 246) = ( 0.3333333 0.3140397 -0.7699972), wk = 0.0027435 k( 247) = ( 0.3333333 0.3140397 -0.6289054), wk = 0.0027435 k( 248) = ( 0.3333333 0.3140397 -0.4878136), wk = 0.0027435 k( 249) = ( 0.3333333 -0.7428541 0.0495317), wk = 0.0027435 k( 250) = ( 0.3333333 -0.7428541 0.1906235), wk = 0.0027435 k( 251) = ( 0.3333333 -0.7428541 0.3317153), wk = 0.0027435 k( 252) = ( 0.3333333 -0.7428541 0.4728071), wk = 0.0027435 k( 253) = ( 0.3333333 -0.7428541 0.6138989), wk = 0.0027435 k( 254) = ( 0.3333333 -0.7428541 -0.5148355), wk = 0.0027435 k( 255) = ( 0.3333333 -0.7428541 -0.3737437), wk = 0.0027435 k( 256) = ( 0.3333333 -0.7428541 -0.2326519), wk = 0.0027435 k( 257) = ( 0.3333333 -0.7428541 -0.0915601), wk = 0.0027435 k( 258) = ( 0.3333333 -0.6107424 -0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.6107424 0.1410918), wk = 0.0027435 k( 260) = ( 0.3333333 -0.6107424 0.2821836), wk = 0.0027435 k( 261) = ( 0.3333333 -0.6107424 0.4232754), wk = 0.0027435 k( 262) = ( 0.3333333 -0.6107424 0.5643672), wk = 0.0027435 k( 263) = ( 0.3333333 -0.6107424 -0.5643672), wk = 0.0027435 k( 264) = ( 0.3333333 -0.6107424 -0.4232754), wk = 0.0027435 k( 265) = ( 0.3333333 -0.6107424 -0.2821836), wk = 0.0027435 k( 266) = ( 0.3333333 -0.6107424 -0.1410918), wk = 0.0027435 k( 267) = ( 0.3333333 -0.4786306 -0.0495317), wk = 0.0027435 k( 268) = ( 0.3333333 -0.4786306 0.0915601), wk = 0.0027435 k( 269) = ( 0.3333333 -0.4786306 0.2326519), wk = 0.0027435 k( 270) = ( 0.3333333 -0.4786306 0.3737437), wk = 0.0027435 k( 271) = ( 0.3333333 -0.4786306 0.5148355), wk = 0.0027435 k( 272) = ( 0.3333333 -0.4786306 -0.6138989), wk = 0.0027435 k( 273) = ( 0.3333333 -0.4786306 -0.4728071), wk = 0.0027435 k( 274) = ( 0.3333333 -0.4786306 -0.3317153), wk = 0.0027435 k( 275) = ( 0.3333333 -0.4786306 -0.1906235), wk = 0.0027435 k( 276) = ( 0.3333333 -0.3465189 -0.0990634), wk = 0.0027435 k( 277) = ( 0.3333333 -0.3465189 0.0420284), wk = 0.0027435 k( 278) = ( 0.3333333 -0.3465189 0.1831202), wk = 0.0027435 k( 279) = ( 0.3333333 -0.3465189 0.3242120), wk = 0.0027435 k( 280) = ( 0.3333333 -0.3465189 0.4653038), wk = 0.0027435 k( 281) = ( 0.3333333 -0.3465189 -0.6634305), wk = 0.0027435 k( 282) = ( 0.3333333 -0.3465189 -0.5223387), wk = 0.0027435 k( 283) = ( 0.3333333 -0.3465189 -0.3812470), wk = 0.0027435 k( 284) = ( 0.3333333 -0.3465189 -0.2401552), wk = 0.0027435 k( 285) = ( 0.4444444 -0.2858763 -0.1981267), wk = 0.0027435 k( 286) = ( 0.4444444 -0.2858763 -0.0570349), wk = 0.0027435 k( 287) = ( 0.4444444 -0.2858763 0.0840569), wk = 0.0027435 k( 288) = ( 0.4444444 -0.2858763 0.2251487), wk = 0.0027435 k( 289) = ( 0.4444444 -0.2858763 0.3662404), wk = 0.0027435 k( 290) = ( 0.4444444 -0.2858763 -0.7624939), wk = 0.0027435 k( 291) = ( 0.4444444 -0.2858763 -0.6214021), wk = 0.0027435 k( 292) = ( 0.4444444 -0.2858763 -0.4803103), wk = 0.0027435 k( 293) = ( 0.4444444 -0.2858763 -0.3392185), wk = 0.0027435 k( 294) = ( 0.4444444 -0.1537646 -0.2476584), wk = 0.0027435 k( 295) = ( 0.4444444 -0.1537646 -0.1065666), wk = 0.0027435 k( 296) = ( 0.4444444 -0.1537646 0.0345252), wk = 0.0027435 k( 297) = ( 0.4444444 -0.1537646 0.1756170), wk = 0.0027435 k( 298) = ( 0.4444444 -0.1537646 0.3167088), wk = 0.0027435 k( 299) = ( 0.4444444 -0.1537646 -0.8120256), wk = 0.0027435 k( 300) = ( 0.4444444 -0.1537646 -0.6709338), wk = 0.0027435 k( 301) = ( 0.4444444 -0.1537646 -0.5298420), wk = 0.0027435 k( 302) = ( 0.4444444 -0.1537646 -0.3887502), wk = 0.0027435 k( 303) = ( 0.4444444 -0.0216528 -0.2971901), wk = 0.0027435 k( 304) = ( 0.4444444 -0.0216528 -0.1560983), wk = 0.0027435 k( 305) = ( 0.4444444 -0.0216528 -0.0150065), wk = 0.0027435 k( 306) = ( 0.4444444 -0.0216528 0.1260853), wk = 0.0027435 k( 307) = ( 0.4444444 -0.0216528 0.2671771), wk = 0.0027435 k( 308) = ( 0.4444444 -0.0216528 -0.8615573), wk = 0.0027435 k( 309) = ( 0.4444444 -0.0216528 -0.7204655), wk = 0.0027435 k( 310) = ( 0.4444444 -0.0216528 -0.5793737), wk = 0.0027435 k( 311) = ( 0.4444444 -0.0216528 -0.4382819), wk = 0.0027435 k( 312) = ( 0.4444444 0.1104589 -0.3467218), wk = 0.0027435 k( 313) = ( 0.4444444 0.1104589 -0.2056300), wk = 0.0027435 k( 314) = ( 0.4444444 0.1104589 -0.0645382), wk = 0.0027435 k( 315) = ( 0.4444444 0.1104589 0.0765536), wk = 0.0027435 k( 316) = ( 0.4444444 0.1104589 0.2176454), wk = 0.0027435 k( 317) = ( 0.4444444 0.1104589 -0.9110890), wk = 0.0027435 k( 318) = ( 0.4444444 0.1104589 -0.7699972), wk = 0.0027435 k( 319) = ( 0.4444444 0.1104589 -0.6289054), wk = 0.0027435 k( 320) = ( 0.4444444 0.1104589 -0.4878136), wk = 0.0027435 k( 321) = ( 0.4444444 0.2425706 -0.3962535), wk = 0.0027435 k( 322) = ( 0.4444444 0.2425706 -0.2551617), wk = 0.0027435 k( 323) = ( 0.4444444 0.2425706 -0.1140699), wk = 0.0027435 k( 324) = ( 0.4444444 0.2425706 0.0270219), wk = 0.0027435 k( 325) = ( 0.4444444 0.2425706 0.1681137), wk = 0.0027435 k( 326) = ( 0.4444444 0.2425706 -0.9606206), wk = 0.0027435 k( 327) = ( 0.4444444 0.2425706 -0.8195288), wk = 0.0027435 k( 328) = ( 0.4444444 0.2425706 -0.6784370), wk = 0.0027435 k( 329) = ( 0.4444444 0.2425706 -0.5373453), wk = 0.0027435 k( 330) = ( 0.4444444 -0.8143232 -0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.8143232 0.1410918), wk = 0.0027435 k( 332) = ( 0.4444444 -0.8143232 0.2821836), wk = 0.0027435 k( 333) = ( 0.4444444 -0.8143232 0.4232754), wk = 0.0027435 k( 334) = ( 0.4444444 -0.8143232 0.5643672), wk = 0.0027435 k( 335) = ( 0.4444444 -0.8143232 -0.5643672), wk = 0.0027435 k( 336) = ( 0.4444444 -0.8143232 -0.4232754), wk = 0.0027435 k( 337) = ( 0.4444444 -0.8143232 -0.2821836), wk = 0.0027435 k( 338) = ( 0.4444444 -0.8143232 -0.1410918), wk = 0.0027435 k( 339) = ( 0.4444444 -0.6822114 -0.0495317), wk = 0.0027435 k( 340) = ( 0.4444444 -0.6822114 0.0915601), wk = 0.0027435 k( 341) = ( 0.4444444 -0.6822114 0.2326519), wk = 0.0027435 k( 342) = ( 0.4444444 -0.6822114 0.3737437), wk = 0.0027435 k( 343) = ( 0.4444444 -0.6822114 0.5148355), wk = 0.0027435 k( 344) = ( 0.4444444 -0.6822114 -0.6138989), wk = 0.0027435 k( 345) = ( 0.4444444 -0.6822114 -0.4728071), wk = 0.0027435 k( 346) = ( 0.4444444 -0.6822114 -0.3317153), wk = 0.0027435 k( 347) = ( 0.4444444 -0.6822114 -0.1906235), wk = 0.0027435 k( 348) = ( 0.4444444 -0.5500997 -0.0990634), wk = 0.0027435 k( 349) = ( 0.4444444 -0.5500997 0.0420284), wk = 0.0027435 k( 350) = ( 0.4444444 -0.5500997 0.1831202), wk = 0.0027435 k( 351) = ( 0.4444444 -0.5500997 0.3242120), wk = 0.0027435 k( 352) = ( 0.4444444 -0.5500997 0.4653038), wk = 0.0027435 k( 353) = ( 0.4444444 -0.5500997 -0.6634305), wk = 0.0027435 k( 354) = ( 0.4444444 -0.5500997 -0.5223387), wk = 0.0027435 k( 355) = ( 0.4444444 -0.5500997 -0.3812470), wk = 0.0027435 k( 356) = ( 0.4444444 -0.5500997 -0.2401552), wk = 0.0027435 k( 357) = ( 0.4444444 -0.4179880 -0.1485950), wk = 0.0027435 k( 358) = ( 0.4444444 -0.4179880 -0.0075033), wk = 0.0027435 k( 359) = ( 0.4444444 -0.4179880 0.1335885), wk = 0.0027435 k( 360) = ( 0.4444444 -0.4179880 0.2746803), wk = 0.0027435 k( 361) = ( 0.4444444 -0.4179880 0.4157721), wk = 0.0027435 k( 362) = ( 0.4444444 -0.4179880 -0.7129622), wk = 0.0027435 k( 363) = ( 0.4444444 -0.4179880 -0.5718704), wk = 0.0027435 k( 364) = ( 0.4444444 -0.4179880 -0.4307786), wk = 0.0027435 k( 365) = ( 0.4444444 -0.4179880 -0.2896868), wk = 0.0027435 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0027435 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0027435 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0027435 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0027435 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0027435 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0027435 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0027435 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0027435 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0027435 k( 15) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0027435 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0027435 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0027435 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0027435 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0027435 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0027435 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0027435 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0027435 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0027435 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0027435 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0027435 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0027435 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0027435 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0027435 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0027435 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0027435 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0027435 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0027435 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0027435 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0027435 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0027435 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0027435 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0027435 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0027435 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0027435 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0027435 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0027435 k( 42) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0027435 k( 43) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0027435 k( 44) = ( 0.1111111 0.0000000 0.2222222), wk = 0.0027435 k( 45) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0027435 k( 46) = ( 0.1111111 0.0000000 0.4444444), wk = 0.0027435 k( 47) = ( 0.1111111 0.0000000 -0.4444444), wk = 0.0027435 k( 48) = ( 0.1111111 0.0000000 -0.3333333), wk = 0.0027435 k( 49) = ( 0.1111111 0.0000000 -0.2222222), wk = 0.0027435 k( 50) = ( 0.1111111 0.0000000 -0.1111111), wk = 0.0027435 k( 51) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0027435 k( 52) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027435 k( 53) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0027435 k( 54) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0027435 k( 55) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0027435 k( 56) = ( 0.1111111 0.1111111 -0.4444444), wk = 0.0027435 k( 57) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0027435 k( 58) = ( 0.1111111 0.1111111 -0.2222222), wk = 0.0027435 k( 59) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0027435 k( 60) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0027435 k( 61) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0027435 k( 62) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0027435 k( 63) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0027435 k( 64) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0027435 k( 65) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0027435 k( 66) = ( 0.1111111 0.2222222 -0.3333333), wk = 0.0027435 k( 67) = ( 0.1111111 0.2222222 -0.2222222), wk = 0.0027435 k( 68) = ( 0.1111111 0.2222222 -0.1111111), wk = 0.0027435 k( 69) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0027435 k( 70) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0027435 k( 71) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0027435 k( 72) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0027435 k( 73) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0027435 k( 74) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0027435 k( 75) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0027435 k( 76) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0027435 k( 77) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0027435 k( 78) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0027435 k( 79) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0027435 k( 80) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0027435 k( 81) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0027435 k( 82) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0027435 k( 83) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0027435 k( 84) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0027435 k( 85) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0027435 k( 86) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0027435 k( 87) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0027435 k( 88) = ( 0.1111111 -0.4444444 0.1111111), wk = 0.0027435 k( 89) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0027435 k( 90) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0027435 k( 91) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0027435 k( 92) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0027435 k( 93) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0027435 k( 94) = ( 0.1111111 -0.4444444 -0.2222222), wk = 0.0027435 k( 95) = ( 0.1111111 -0.4444444 -0.1111111), wk = 0.0027435 k( 96) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0027435 k( 97) = ( 0.1111111 -0.3333333 0.1111111), wk = 0.0027435 k( 98) = ( 0.1111111 -0.3333333 0.2222222), wk = 0.0027435 k( 99) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0027435 k( 100) = ( 0.1111111 -0.3333333 0.4444444), wk = 0.0027435 k( 101) = ( 0.1111111 -0.3333333 -0.4444444), wk = 0.0027435 k( 102) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0027435 k( 103) = ( 0.1111111 -0.3333333 -0.2222222), wk = 0.0027435 k( 104) = ( 0.1111111 -0.3333333 -0.1111111), wk = 0.0027435 k( 105) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0027435 k( 106) = ( 0.1111111 -0.2222222 0.1111111), wk = 0.0027435 k( 107) = ( 0.1111111 -0.2222222 0.2222222), wk = 0.0027435 k( 108) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0027435 k( 109) = ( 0.1111111 -0.2222222 0.4444444), wk = 0.0027435 k( 110) = ( 0.1111111 -0.2222222 -0.4444444), wk = 0.0027435 k( 111) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0027435 k( 112) = ( 0.1111111 -0.2222222 -0.2222222), wk = 0.0027435 k( 113) = ( 0.1111111 -0.2222222 -0.1111111), wk = 0.0027435 k( 114) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0027435 k( 116) = ( 0.1111111 -0.1111111 0.2222222), wk = 0.0027435 k( 117) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0027435 k( 118) = ( 0.1111111 -0.1111111 0.4444444), wk = 0.0027435 k( 119) = ( 0.1111111 -0.1111111 -0.4444444), wk = 0.0027435 k( 120) = ( 0.1111111 -0.1111111 -0.3333333), wk = 0.0027435 k( 121) = ( 0.1111111 -0.1111111 -0.2222222), wk = 0.0027435 k( 122) = ( 0.1111111 -0.1111111 -0.1111111), wk = 0.0027435 k( 123) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0027435 k( 124) = ( 0.2222222 0.0000000 0.1111111), wk = 0.0027435 k( 125) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0027435 k( 126) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0027435 k( 127) = ( 0.2222222 0.0000000 0.4444444), wk = 0.0027435 k( 128) = ( 0.2222222 0.0000000 -0.4444444), wk = 0.0027435 k( 129) = ( 0.2222222 0.0000000 -0.3333333), wk = 0.0027435 k( 130) = ( 0.2222222 0.0000000 -0.2222222), wk = 0.0027435 k( 131) = ( 0.2222222 0.0000000 -0.1111111), wk = 0.0027435 k( 132) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0027435 k( 133) = ( 0.2222222 0.1111111 0.1111111), wk = 0.0027435 k( 134) = ( 0.2222222 0.1111111 0.2222222), wk = 0.0027435 k( 135) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0027435 k( 136) = ( 0.2222222 0.1111111 0.4444444), wk = 0.0027435 k( 137) = ( 0.2222222 0.1111111 -0.4444444), wk = 0.0027435 k( 138) = ( 0.2222222 0.1111111 -0.3333333), wk = 0.0027435 k( 139) = ( 0.2222222 0.1111111 -0.2222222), wk = 0.0027435 k( 140) = ( 0.2222222 0.1111111 -0.1111111), wk = 0.0027435 k( 141) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0027435 k( 142) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0027435 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027435 k( 144) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0027435 k( 145) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0027435 k( 146) = ( 0.2222222 0.2222222 -0.4444444), wk = 0.0027435 k( 147) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0027435 k( 148) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0027435 k( 149) = ( 0.2222222 0.2222222 -0.1111111), wk = 0.0027435 k( 150) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0027435 k( 151) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0027435 k( 152) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0027435 k( 153) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0027435 k( 154) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0027435 k( 155) = ( 0.2222222 0.3333333 -0.4444444), wk = 0.0027435 k( 156) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0027435 k( 157) = ( 0.2222222 0.3333333 -0.2222222), wk = 0.0027435 k( 158) = ( 0.2222222 0.3333333 -0.1111111), wk = 0.0027435 k( 159) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0027435 k( 160) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0027435 k( 161) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0027435 k( 162) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0027435 k( 163) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0027435 k( 164) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0027435 k( 165) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0027435 k( 166) = ( 0.2222222 0.4444444 -0.2222222), wk = 0.0027435 k( 167) = ( 0.2222222 0.4444444 -0.1111111), wk = 0.0027435 k( 168) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0027435 k( 169) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0027435 k( 170) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0027435 k( 171) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0027435 k( 172) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0027435 k( 173) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0027435 k( 174) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0027435 k( 175) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0027435 k( 176) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0027435 k( 177) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0027435 k( 178) = ( 0.2222222 -0.3333333 0.1111111), wk = 0.0027435 k( 179) = ( 0.2222222 -0.3333333 0.2222222), wk = 0.0027435 k( 180) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0027435 k( 181) = ( 0.2222222 -0.3333333 0.4444444), wk = 0.0027435 k( 182) = ( 0.2222222 -0.3333333 -0.4444444), wk = 0.0027435 k( 183) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0027435 k( 184) = ( 0.2222222 -0.3333333 -0.2222222), wk = 0.0027435 k( 185) = ( 0.2222222 -0.3333333 -0.1111111), wk = 0.0027435 k( 186) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.2222222 0.1111111), wk = 0.0027435 k( 188) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0027435 k( 189) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0027435 k( 190) = ( 0.2222222 -0.2222222 0.4444444), wk = 0.0027435 k( 191) = ( 0.2222222 -0.2222222 -0.4444444), wk = 0.0027435 k( 192) = ( 0.2222222 -0.2222222 -0.3333333), wk = 0.0027435 k( 193) = ( 0.2222222 -0.2222222 -0.2222222), wk = 0.0027435 k( 194) = ( 0.2222222 -0.2222222 -0.1111111), wk = 0.0027435 k( 195) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0027435 k( 196) = ( 0.2222222 -0.1111111 0.1111111), wk = 0.0027435 k( 197) = ( 0.2222222 -0.1111111 0.2222222), wk = 0.0027435 k( 198) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0027435 k( 199) = ( 0.2222222 -0.1111111 0.4444444), wk = 0.0027435 k( 200) = ( 0.2222222 -0.1111111 -0.4444444), wk = 0.0027435 k( 201) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0027435 k( 202) = ( 0.2222222 -0.1111111 -0.2222222), wk = 0.0027435 k( 203) = ( 0.2222222 -0.1111111 -0.1111111), wk = 0.0027435 k( 204) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0027435 k( 205) = ( 0.3333333 0.0000000 0.1111111), wk = 0.0027435 k( 206) = ( 0.3333333 0.0000000 0.2222222), wk = 0.0027435 k( 207) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0027435 k( 208) = ( 0.3333333 0.0000000 0.4444444), wk = 0.0027435 k( 209) = ( 0.3333333 0.0000000 -0.4444444), wk = 0.0027435 k( 210) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0027435 k( 211) = ( 0.3333333 0.0000000 -0.2222222), wk = 0.0027435 k( 212) = ( 0.3333333 0.0000000 -0.1111111), wk = 0.0027435 k( 213) = ( 0.3333333 0.1111111 -0.0000000), wk = 0.0027435 k( 214) = ( 0.3333333 0.1111111 0.1111111), wk = 0.0027435 k( 215) = ( 0.3333333 0.1111111 0.2222222), wk = 0.0027435 k( 216) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0027435 k( 217) = ( 0.3333333 0.1111111 0.4444444), wk = 0.0027435 k( 218) = ( 0.3333333 0.1111111 -0.4444444), wk = 0.0027435 k( 219) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0027435 k( 220) = ( 0.3333333 0.1111111 -0.2222222), wk = 0.0027435 k( 221) = ( 0.3333333 0.1111111 -0.1111111), wk = 0.0027435 k( 222) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0027435 k( 223) = ( 0.3333333 0.2222222 0.1111111), wk = 0.0027435 k( 224) = ( 0.3333333 0.2222222 0.2222222), wk = 0.0027435 k( 225) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0027435 k( 226) = ( 0.3333333 0.2222222 0.4444444), wk = 0.0027435 k( 227) = ( 0.3333333 0.2222222 -0.4444444), wk = 0.0027435 k( 228) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0027435 k( 229) = ( 0.3333333 0.2222222 -0.2222222), wk = 0.0027435 k( 230) = ( 0.3333333 0.2222222 -0.1111111), wk = 0.0027435 k( 231) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435 k( 232) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027435 k( 233) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027435 k( 234) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027435 k( 235) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027435 k( 236) = ( 0.3333333 0.3333333 -0.4444444), wk = 0.0027435 k( 237) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0027435 k( 238) = ( 0.3333333 0.3333333 -0.2222222), wk = 0.0027435 k( 239) = ( 0.3333333 0.3333333 -0.1111111), wk = 0.0027435 k( 240) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0027435 k( 241) = ( 0.3333333 0.4444444 0.1111111), wk = 0.0027435 k( 242) = ( 0.3333333 0.4444444 0.2222222), wk = 0.0027435 k( 243) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0027435 k( 244) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0027435 k( 245) = ( 0.3333333 0.4444444 -0.4444444), wk = 0.0027435 k( 246) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0027435 k( 247) = ( 0.3333333 0.4444444 -0.2222222), wk = 0.0027435 k( 248) = ( 0.3333333 0.4444444 -0.1111111), wk = 0.0027435 k( 249) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0027435 k( 250) = ( 0.3333333 -0.4444444 0.1111111), wk = 0.0027435 k( 251) = ( 0.3333333 -0.4444444 0.2222222), wk = 0.0027435 k( 252) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0027435 k( 253) = ( 0.3333333 -0.4444444 0.4444444), wk = 0.0027435 k( 254) = ( 0.3333333 -0.4444444 -0.4444444), wk = 0.0027435 k( 255) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0027435 k( 256) = ( 0.3333333 -0.4444444 -0.2222222), wk = 0.0027435 k( 257) = ( 0.3333333 -0.4444444 -0.1111111), wk = 0.0027435 k( 258) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0027435 k( 260) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0027435 k( 261) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0027435 k( 262) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0027435 k( 263) = ( 0.3333333 -0.3333333 -0.4444444), wk = 0.0027435 k( 264) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0027435 k( 265) = ( 0.3333333 -0.3333333 -0.2222222), wk = 0.0027435 k( 266) = ( 0.3333333 -0.3333333 -0.1111111), wk = 0.0027435 k( 267) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0027435 k( 268) = ( 0.3333333 -0.2222222 0.1111111), wk = 0.0027435 k( 269) = ( 0.3333333 -0.2222222 0.2222222), wk = 0.0027435 k( 270) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0027435 k( 271) = ( 0.3333333 -0.2222222 0.4444444), wk = 0.0027435 k( 272) = ( 0.3333333 -0.2222222 -0.4444444), wk = 0.0027435 k( 273) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0027435 k( 274) = ( 0.3333333 -0.2222222 -0.2222222), wk = 0.0027435 k( 275) = ( 0.3333333 -0.2222222 -0.1111111), wk = 0.0027435 k( 276) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0027435 k( 277) = ( 0.3333333 -0.1111111 0.1111111), wk = 0.0027435 k( 278) = ( 0.3333333 -0.1111111 0.2222222), wk = 0.0027435 k( 279) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0027435 k( 280) = ( 0.3333333 -0.1111111 0.4444444), wk = 0.0027435 k( 281) = ( 0.3333333 -0.1111111 -0.4444444), wk = 0.0027435 k( 282) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0027435 k( 283) = ( 0.3333333 -0.1111111 -0.2222222), wk = 0.0027435 k( 284) = ( 0.3333333 -0.1111111 -0.1111111), wk = 0.0027435 k( 285) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0027435 k( 286) = ( 0.4444444 0.0000000 0.1111111), wk = 0.0027435 k( 287) = ( 0.4444444 0.0000000 0.2222222), wk = 0.0027435 k( 288) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0027435 k( 289) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0027435 k( 290) = ( 0.4444444 0.0000000 -0.4444444), wk = 0.0027435 k( 291) = ( 0.4444444 0.0000000 -0.3333333), wk = 0.0027435 k( 292) = ( 0.4444444 0.0000000 -0.2222222), wk = 0.0027435 k( 293) = ( 0.4444444 0.0000000 -0.1111111), wk = 0.0027435 k( 294) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0027435 k( 295) = ( 0.4444444 0.1111111 0.1111111), wk = 0.0027435 k( 296) = ( 0.4444444 0.1111111 0.2222222), wk = 0.0027435 k( 297) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0027435 k( 298) = ( 0.4444444 0.1111111 0.4444444), wk = 0.0027435 k( 299) = ( 0.4444444 0.1111111 -0.4444444), wk = 0.0027435 k( 300) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0027435 k( 301) = ( 0.4444444 0.1111111 -0.2222222), wk = 0.0027435 k( 302) = ( 0.4444444 0.1111111 -0.1111111), wk = 0.0027435 k( 303) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0027435 k( 304) = ( 0.4444444 0.2222222 0.1111111), wk = 0.0027435 k( 305) = ( 0.4444444 0.2222222 0.2222222), wk = 0.0027435 k( 306) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0027435 k( 307) = ( 0.4444444 0.2222222 0.4444444), wk = 0.0027435 k( 308) = ( 0.4444444 0.2222222 -0.4444444), wk = 0.0027435 k( 309) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0027435 k( 310) = ( 0.4444444 0.2222222 -0.2222222), wk = 0.0027435 k( 311) = ( 0.4444444 0.2222222 -0.1111111), wk = 0.0027435 k( 312) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0027435 k( 313) = ( 0.4444444 0.3333333 0.1111111), wk = 0.0027435 k( 314) = ( 0.4444444 0.3333333 0.2222222), wk = 0.0027435 k( 315) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0027435 k( 316) = ( 0.4444444 0.3333333 0.4444444), wk = 0.0027435 k( 317) = ( 0.4444444 0.3333333 -0.4444444), wk = 0.0027435 k( 318) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0027435 k( 319) = ( 0.4444444 0.3333333 -0.2222222), wk = 0.0027435 k( 320) = ( 0.4444444 0.3333333 -0.1111111), wk = 0.0027435 k( 321) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0027435 k( 322) = ( 0.4444444 0.4444444 0.1111111), wk = 0.0027435 k( 323) = ( 0.4444444 0.4444444 0.2222222), wk = 0.0027435 k( 324) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0027435 k( 325) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027435 k( 326) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0027435 k( 327) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0027435 k( 328) = ( 0.4444444 0.4444444 -0.2222222), wk = 0.0027435 k( 329) = ( 0.4444444 0.4444444 -0.1111111), wk = 0.0027435 k( 330) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.4444444 0.1111111), wk = 0.0027435 k( 332) = ( 0.4444444 -0.4444444 0.2222222), wk = 0.0027435 k( 333) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0027435 k( 334) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0027435 k( 335) = ( 0.4444444 -0.4444444 -0.4444444), wk = 0.0027435 k( 336) = ( 0.4444444 -0.4444444 -0.3333333), wk = 0.0027435 k( 337) = ( 0.4444444 -0.4444444 -0.2222222), wk = 0.0027435 k( 338) = ( 0.4444444 -0.4444444 -0.1111111), wk = 0.0027435 k( 339) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0027435 k( 340) = ( 0.4444444 -0.3333333 0.1111111), wk = 0.0027435 k( 341) = ( 0.4444444 -0.3333333 0.2222222), wk = 0.0027435 k( 342) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0027435 k( 343) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0027435 k( 344) = ( 0.4444444 -0.3333333 -0.4444444), wk = 0.0027435 k( 345) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0027435 k( 346) = ( 0.4444444 -0.3333333 -0.2222222), wk = 0.0027435 k( 347) = ( 0.4444444 -0.3333333 -0.1111111), wk = 0.0027435 k( 348) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0027435 k( 349) = ( 0.4444444 -0.2222222 0.1111111), wk = 0.0027435 k( 350) = ( 0.4444444 -0.2222222 0.2222222), wk = 0.0027435 k( 351) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0027435 k( 352) = ( 0.4444444 -0.2222222 0.4444444), wk = 0.0027435 k( 353) = ( 0.4444444 -0.2222222 -0.4444444), wk = 0.0027435 k( 354) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0027435 k( 355) = ( 0.4444444 -0.2222222 -0.2222222), wk = 0.0027435 k( 356) = ( 0.4444444 -0.2222222 -0.1111111), wk = 0.0027435 k( 357) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0027435 k( 358) = ( 0.4444444 -0.1111111 0.1111111), wk = 0.0027435 k( 359) = ( 0.4444444 -0.1111111 0.2222222), wk = 0.0027435 k( 360) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0027435 k( 361) = ( 0.4444444 -0.1111111 0.4444444), wk = 0.0027435 k( 362) = ( 0.4444444 -0.1111111 -0.4444444), wk = 0.0027435 k( 363) = ( 0.4444444 -0.1111111 -0.3333333), wk = 0.0027435 k( 364) = ( 0.4444444 -0.1111111 -0.2222222), wk = 0.0027435 k( 365) = ( 0.4444444 -0.1111111 -0.1111111), wk = 0.0027435 Dense grid: 7463 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 5451 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 46, 18) NL pseudopotentials 0.02 Mb ( 23, 68) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 207) G-vector shells 0.00 Mb ( 178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 46, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 68, 2, 18) Arrays for rho mixing 0.09 Mb ( 729, 8) Initial potential from superposition of free atoms starting charge 9.99968, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 13.9 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 1.4 total cpu time spent up to now is 17.4 secs total energy = -28.03891268 Ry Harris-Foulkes estimate = -28.04430217 Ry estimated scf accuracy < 0.02711888 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 22.1 secs total energy = -28.03947459 Ry Harris-Foulkes estimate = -28.03963359 Ry estimated scf accuracy < 0.00150329 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 2.4 total cpu time spent up to now is 28.0 secs total energy = -28.03952728 Ry Harris-Foulkes estimate = -28.03952701 Ry estimated scf accuracy < 0.00001184 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.3 total cpu time spent up to now is 35.9 secs total energy = -28.03953565 Ry Harris-Foulkes estimate = -28.03953607 Ry estimated scf accuracy < 0.00000107 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.9 total cpu time spent up to now is 41.5 secs total energy = -28.03953579 Ry Harris-Foulkes estimate = -28.03953580 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 47.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 683 PWs) bands (ev): -6.1354 -6.1354 7.6935 7.6935 7.7456 7.7456 9.1969 9.1969 9.6694 9.6694 12.2313 12.2313 13.5938 13.5938 13.6226 13.6226 18.1129 18.1242 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 k = 0.0000 0.0000 0.1411 ( 680 PWs) bands (ev): -5.9241 -5.9241 6.1981 6.1981 7.5230 7.5230 8.9160 8.9160 10.3184 10.3184 12.8399 12.8399 13.9826 13.9826 14.0314 14.0314 16.7720 16.7720 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 k = 0.0000 0.0000 0.2822 ( 681 PWs) bands (ev): -5.2956 -5.2956 3.7742 3.7742 7.1138 7.1138 8.5486 8.5486 10.8376 10.8376 12.7515 12.7515 14.3265 14.3265 14.8386 14.8386 16.0983 16.0983 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 k = 0.0000 0.0000 0.4233 ( 680 PWs) bands (ev): -4.2725 -4.2725 1.4061 1.4061 6.7470 6.7470 8.3411 8.3411 11.0744 11.0744 12.3242 12.3242 13.4894 13.4894 13.6584 13.6584 18.4662 18.4671 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 k = 0.0000 0.0000 0.5644 ( 691 PWs) bands (ev): -2.9780 -2.9780 -0.5912 -0.5912 6.5445 6.5445 8.2772 8.2772 11.2853 11.2853 11.8573 11.8573 12.7296 12.7296 13.1955 13.1955 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1321-0.0495 ( 680 PWs) bands (ev): -5.9241 -5.9241 6.1981 6.1981 7.5230 7.5230 8.9160 8.9160 10.3184 10.3184 12.8399 12.8399 13.9826 13.9826 14.0314 14.0314 16.7720 16.7721 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 k = 0.0000 0.1321 0.0916 ( 680 PWs) bands (ev): -5.8712 -5.8712 6.4274 6.4274 7.2429 7.2429 8.0046 8.0046 11.1151 11.1151 12.5884 12.5884 13.6077 13.6077 14.3331 14.3331 16.2642 16.2642 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 k = 0.0000 0.1321 0.2327 ( 682 PWs) bands (ev): -5.4004 -5.4004 4.6354 4.6354 6.7553 6.7553 7.6533 7.6533 11.2117 11.2117 12.9242 12.9242 13.5313 13.5313 15.3467 15.3467 16.4325 16.4325 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 k = 0.0000 0.1321 0.3737 ( 679 PWs) bands (ev): -4.5268 -4.5268 2.3447 2.3447 6.1658 6.1658 7.6065 7.6065 10.7508 10.7508 12.9594 12.9594 14.2094 14.2094 15.0769 15.0769 15.9684 15.9684 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 k = 0.0000 0.1321 0.5148 ( 686 PWs) bands (ev): -3.3077 -3.3077 0.2032 0.2032 5.7272 5.7272 7.7882 7.7882 10.3563 10.3563 12.5465 12.5465 13.9098 13.9098 14.7143 14.7143 17.6637 17.6637 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 k = 0.0000 0.1321-0.6139 ( 689 PWs) bands (ev): -2.4488 -2.4488 -0.9330 -0.9330 5.5135 5.5135 8.2071 8.2071 10.2438 10.2438 12.2958 12.2958 13.2664 13.2664 14.8175 14.8175 19.7390 19.7390 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 k = 0.0000 0.1321-0.4728 ( 686 PWs) bands (ev): -3.6282 -3.6282 0.6354 0.6354 5.5724 5.5724 8.7629 8.7629 10.3239 10.3239 12.3927 12.3927 13.2359 13.2359 14.7754 14.7754 18.0569 18.0569 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 k = 0.0000 0.1321-0.3317 ( 678 PWs) bands (ev): -4.7793 -4.7793 2.7614 2.7614 5.9535 5.9535 9.3074 9.3074 10.2753 10.2753 12.9225 12.9225 13.8980 13.8980 14.4436 14.4436 15.8801 15.8801 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 k = 0.0000 0.1321-0.1906 ( 682 PWs) bands (ev): -5.5570 -5.5570 4.8105 4.8105 6.7204 6.7204 9.7515 9.7515 9.7987 9.7987 13.5068 13.5068 13.5875 13.5875 15.0591 15.0591 15.4937 15.4937 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 k = 0.0000 0.2642-0.0991 ( 681 PWs) bands (ev): -5.2956 -5.2956 3.7742 3.7742 7.1138 7.1138 8.5486 8.5486 10.8376 10.8376 12.7515 12.7515 14.3265 14.3265 14.8386 14.8386 16.0983 16.0983 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 k = 0.0000 0.2642 0.0420 ( 682 PWs) bands (ev): -5.4004 -5.4004 4.6354 4.6354 6.7553 6.7553 7.6533 7.6533 11.2117 11.2117 12.9242 12.9242 13.5313 13.5313 15.3467 15.3467 16.4324 16.4326 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 k = 0.0000 0.2642 0.1831 ( 682 PWs) bands (ev): -5.0931 -5.0931 4.5009 4.5009 6.3317 6.3317 6.7181 6.7181 10.1489 10.1489 11.7498 11.7498 15.5233 15.5233 15.9280 15.9280 17.1323 17.1323 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 k = 0.0000 0.2642 0.3242 ( 685 PWs) bands (ev): -4.3857 -4.3857 3.0515 3.0515 5.3480 5.3480 6.7589 6.7589 9.2144 9.2144 12.2133 12.2133 15.5654 15.5654 17.0148 17.0148 17.1771 17.1771 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 k = 0.0000 0.2642 0.4653 ( 684 PWs) bands (ev): -3.3141 -3.3141 1.1604 1.1604 4.4523 4.4523 7.0278 7.0278 8.7343 8.7343 13.9761 13.9761 14.9739 14.9739 15.9228 15.9228 17.4514 17.4514 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 k = 0.0000 0.2642-0.6634 ( 690 PWs) bands (ev): -2.0705 -2.0705 -0.5514 -0.5514 3.9442 3.9442 7.5458 7.5458 8.6820 8.6820 14.2714 14.2714 15.0394 15.0394 16.3470 16.3470 17.3329 17.3329 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 k = 0.0000 0.2642-0.5223 ( 694 PWs) bands (ev): -2.6225 -2.6225 0.0013 0.0013 3.9082 3.9082 8.3530 8.3530 8.9943 8.9943 13.6745 13.6745 14.5675 14.5675 16.1530 16.1530 17.8857 17.8857 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 k = 0.0000 0.2642-0.3812 ( 682 PWs) bands (ev): -3.8670 -3.8670 1.5377 1.5377 4.5466 4.5466 9.2849 9.2849 9.4949 9.4949 13.2145 13.2145 14.1795 14.1795 15.2378 15.2378 15.8924 15.8924 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 k = 0.0000 0.2642-0.2402 ( 678 PWs) bands (ev): -4.7793 -4.7793 2.7614 2.7614 5.9535 5.9535 9.3074 9.3074 10.2753 10.2753 12.9225 12.9225 13.8980 13.8980 14.4436 14.4436 15.8801 15.8801 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 k = 0.0000 0.3963-0.1486 ( 680 PWs) bands (ev): -4.2725 -4.2725 1.4061 1.4061 6.7470 6.7470 8.3411 8.3411 11.0744 11.0744 12.3242 12.3242 13.4894 13.4894 13.6584 13.6584 18.4647 18.4679 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 k = 0.0000 0.3963-0.0075 ( 679 PWs) bands (ev): -4.5268 -4.5268 2.3447 2.3447 6.1658 6.1658 7.6065 7.6065 10.7508 10.7508 12.9594 12.9594 14.2094 14.2094 15.0769 15.0769 15.9684 15.9684 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 k = 0.0000 0.3963 0.1336 ( 685 PWs) bands (ev): -4.3857 -4.3857 3.0515 3.0515 5.3480 5.3480 6.7589 6.7589 9.2144 9.2144 12.2133 12.2133 15.5654 15.5654 17.0147 17.0148 17.1771 17.1771 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 k = 0.0000 0.3963 0.2747 ( 680 PWs) bands (ev): -3.8617 -3.8617 2.5507 2.5507 5.5571 5.5571 5.8201 5.8201 7.9818 7.9818 11.0009 11.0009 17.6702 17.6702 18.4761 18.4761 19.2864 19.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3963 0.4158 ( 685 PWs) bands (ev): -2.9949 -2.9949 1.4269 1.4269 4.2180 4.2180 6.3206 6.3206 7.4568 7.4568 11.6134 11.6134 17.6484 17.6484 18.1394 18.1394 19.5178 19.5178 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 k = 0.0000 0.3963-0.7130 ( 686 PWs) bands (ev): -1.8898 -1.8898 0.1118 0.1118 3.0838 3.0838 6.9253 6.9253 7.4432 7.4432 13.6313 13.6313 16.6875 16.6875 17.1080 17.1080 19.0617 19.0617 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 k = 0.0000 0.3963-0.5719 ( 684 PWs) bands (ev): -1.3405 -1.3405 -0.7663 -0.7663 2.9228 2.9228 7.7114 7.7114 7.8636 7.8636 15.3163 15.3163 16.0226 16.0226 16.3888 16.3888 17.8557 17.8557 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 k = 0.0000 0.3963-0.4308 ( 694 PWs) bands (ev): -2.6225 -2.6225 0.0013 0.0013 3.9082 3.9082 8.3530 8.3530 8.9943 8.9943 13.6745 13.6745 14.5675 14.5675 16.1530 16.1530 17.8857 17.8857 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 k = 0.0000 0.3963-0.2897 ( 686 PWs) bands (ev): -3.6282 -3.6282 0.6354 0.6354 5.5724 5.5724 8.7629 8.7629 10.3239 10.3239 12.3927 12.3927 13.2359 13.2359 14.7754 14.7754 18.0570 18.0570 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 k = 0.0000 0.5284-0.1981 ( 691 PWs) bands (ev): -2.9780 -2.9780 -0.5912 -0.5912 6.5445 6.5445 8.2772 8.2772 11.2853 11.2853 11.8573 11.8573 12.7296 12.7296 13.1955 13.1955 20.4493 20.4493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5284-0.0570 ( 686 PWs) bands (ev): -3.3077 -3.3077 0.2032 0.2032 5.7272 5.7272 7.7882 7.7882 10.3563 10.3563 12.5465 12.5465 13.9098 13.9098 14.7143 14.7143 17.6637 17.6637 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 k = 0.0000 0.5284 0.0841 ( 684 PWs) bands (ev): -3.3141 -3.3141 1.1604 1.1604 4.4523 4.4523 7.0278 7.0278 8.7343 8.7343 13.9761 13.9761 14.9739 14.9739 15.9228 15.9228 17.4514 17.4514 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 k = 0.0000 0.5284 0.2251 ( 685 PWs) bands (ev): -2.9949 -2.9949 1.4269 1.4269 4.2180 4.2180 6.3206 6.3206 7.4568 7.4568 11.6134 11.6134 17.6484 17.6484 18.1394 18.1394 19.5178 19.5178 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 k = 0.0000 0.5284 0.3662 ( 684 PWs) bands (ev): -2.4385 -2.4385 0.7501 0.7501 5.1363 5.1363 5.4075 5.4075 6.7477 6.7477 10.5541 10.5541 18.9638 18.9638 20.7010 20.7010 21.0048 21.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5284-0.7625 ( 692 PWs) bands (ev): -1.9421 -1.9421 0.2807 0.2807 3.8126 3.8126 6.3263 6.3263 6.7168 6.7168 11.3918 11.3918 18.5994 18.5994 18.9947 18.9947 20.9441 20.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8227 0.8227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5284-0.6214 ( 686 PWs) bands (ev): -1.8898 -1.8898 0.1118 0.1118 3.0838 3.0838 6.9253 6.9253 7.4432 7.4432 13.6313 13.6313 16.6875 16.6875 17.1080 17.1080 19.0617 19.0617 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 k = 0.0000 0.5284-0.4803 ( 690 PWs) bands (ev): -2.0705 -2.0705 -0.5514 -0.5514 3.9442 3.9442 7.5458 7.5458 8.6820 8.6820 14.2714 14.2714 15.0394 15.0394 16.3470 16.3470 17.3329 17.3329 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 k = 0.0000 0.5284-0.3392 ( 689 PWs) bands (ev): -2.4488 -2.4488 -0.9330 -0.9330 5.5135 5.5135 8.2071 8.2071 10.2438 10.2438 12.2958 12.2958 13.2664 13.2664 14.8175 14.8175 19.7390 19.7390 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 k = 0.1111-0.0715-0.0495 ( 680 PWs) bands (ev): -5.9241 -5.9241 6.1981 6.1981 7.5230 7.5230 8.9160 8.9160 10.3184 10.3184 12.8399 12.8399 13.9826 13.9826 14.0314 14.0314 16.7721 16.7723 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 k = 0.1111-0.0715 0.0916 ( 680 PWs) bands (ev): -5.8712 -5.8712 6.4274 6.4274 7.2429 7.2429 8.0046 8.0046 11.1151 11.1151 12.5884 12.5884 13.6077 13.6077 14.3331 14.3331 16.2642 16.2642 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 k = 0.1111-0.0715 0.2327 ( 682 PWs) bands (ev): -5.4004 -5.4004 4.6354 4.6354 6.7553 6.7553 7.6533 7.6533 11.2117 11.2117 12.9242 12.9242 13.5313 13.5313 15.3467 15.3467 16.4324 16.4325 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 k = 0.1111-0.0715 0.3737 ( 679 PWs) bands (ev): -4.5268 -4.5268 2.3447 2.3447 6.1658 6.1658 7.6065 7.6065 10.7508 10.7508 12.9594 12.9594 14.2094 14.2094 15.0769 15.0769 15.9684 15.9684 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 k = 0.1111-0.0715 0.5148 ( 686 PWs) bands (ev): -3.3077 -3.3077 0.2032 0.2032 5.7272 5.7272 7.7882 7.7882 10.3563 10.3563 12.5465 12.5465 13.9098 13.9098 14.7143 14.7143 17.6637 17.6637 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 k = 0.1111-0.0715-0.6139 ( 689 PWs) bands (ev): -2.4488 -2.4488 -0.9330 -0.9330 5.5135 5.5135 8.2071 8.2071 10.2438 10.2438 12.2958 12.2958 13.2664 13.2664 14.8175 14.8175 19.7390 19.7390 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 k = 0.1111-0.0715-0.4728 ( 686 PWs) bands (ev): -3.6282 -3.6282 0.6354 0.6354 5.5724 5.5724 8.7629 8.7629 10.3239 10.3239 12.3927 12.3927 13.2359 13.2359 14.7754 14.7754 18.0570 18.0570 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 k = 0.1111-0.0715-0.3317 ( 678 PWs) bands (ev): -4.7793 -4.7793 2.7614 2.7614 5.9535 5.9535 9.3074 9.3074 10.2753 10.2753 12.9225 12.9225 13.8980 13.8980 14.4436 14.4436 15.8801 15.8801 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 k = 0.1111-0.0715-0.1906 ( 682 PWs) bands (ev): -5.5570 -5.5570 4.8105 4.8105 6.7204 6.7204 9.7515 9.7515 9.7987 9.7987 13.5068 13.5068 13.5875 13.5875 15.0591 15.0591 15.4937 15.4937 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 k = 0.1111 0.0606-0.0991 ( 680 PWs) bands (ev): -5.8712 -5.8712 6.4274 6.4274 7.2429 7.2429 8.0046 8.0046 11.1151 11.1151 12.5884 12.5884 13.6077 13.6077 14.3331 14.3331 16.2642 16.2642 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 k = 0.1111 0.0606 0.0420 ( 686 PWs) bands (ev): -5.9762 -5.9762 6.9020 6.9020 7.6609 7.6609 7.7115 7.7115 11.5260 11.5260 12.4203 12.4203 13.3416 13.3416 13.3729 13.3729 17.7576 17.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0606 0.1831 ( 681 PWs) bands (ev): -5.6625 -5.6625 5.5621 5.5621 6.8278 6.8278 7.6991 7.6991 12.2781 12.2781 12.7383 12.7383 13.2216 13.2216 13.7519 13.7519 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0606 0.3242 ( 679 PWs) bands (ev): -4.9407 -4.9407 3.2884 3.2884 6.4240 6.4240 7.2879 7.2879 12.0163 12.0163 12.5793 12.5793 13.3910 13.3911 15.6732 15.6732 16.7642 16.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.0606 0.4653 ( 680 PWs) bands (ev): -3.8462 -3.8462 1.0052 1.0052 6.4991 6.4991 6.7809 6.7809 11.1133 11.1133 12.6125 12.6125 13.3441 13.3441 15.4287 15.4287 18.0710 18.0710 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 k = 0.1111 0.0606-0.6634 ( 681 PWs) bands (ev): -2.6199 -2.6199 -0.7767 -0.7767 6.4005 6.4005 6.9708 6.9708 10.3682 10.3682 12.6645 12.6645 13.4684 13.4684 14.4837 14.4837 19.6432 19.6432 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 k = 0.1111 0.0606-0.5223 ( 683 PWs) bands (ev): -3.1768 -3.1768 -0.0880 -0.0880 6.2470 6.2470 7.7959 7.7959 9.8587 9.8587 12.6358 12.6358 13.9740 13.9740 14.0036 14.0036 18.5987 18.5987 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 k = 0.1111 0.0606-0.3812 ( 677 PWs) bands (ev): -4.4251 -4.4251 1.9585 1.9585 6.3573 6.3573 8.8813 8.8813 9.4692 9.4692 12.4219 12.4219 13.9671 13.9671 14.8691 14.8691 18.0050 18.0051 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 k = 0.1111 0.0606-0.2402 ( 682 PWs) bands (ev): -5.3488 -5.3488 4.2503 4.2503 6.7192 6.7192 8.8526 8.8526 10.0908 10.0908 12.3343 12.3343 14.3748 14.3748 15.5788 15.5788 16.5257 16.5257 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 k = 0.1111 0.1928-0.1486 ( 682 PWs) bands (ev): -5.4004 -5.4004 4.6354 4.6354 6.7553 6.7553 7.6533 7.6533 11.2117 11.2117 12.9242 12.9242 13.5313 13.5313 15.3467 15.3467 16.4325 16.4325 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 k = 0.1111 0.1928-0.0075 ( 681 PWs) bands (ev): -5.6625 -5.6625 5.5621 5.5621 6.8278 6.8278 7.6991 7.6991 12.2781 12.2781 12.7383 12.7383 13.2216 13.2216 13.7519 13.7519 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1928 0.1336 ( 685 PWs) bands (ev): -5.5110 -5.5110 5.3150 5.3150 6.8121 6.8121 6.9962 6.9962 11.6721 11.6721 12.8153 12.8153 13.4240 13.4240 14.0061 14.0061 16.9938 16.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1928 0.2747 ( 685 PWs) bands (ev): -4.9531 -4.9531 4.0962 4.0962 5.6589 5.6589 6.7564 6.7564 11.1632 11.1632 12.9442 12.9442 13.5964 13.5964 15.2702 15.2702 17.4236 17.4237 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 k = 0.1111 0.1928 0.4158 ( 679 PWs) bands (ev): -4.0145 -4.0145 2.0059 2.0059 5.4311 5.4311 6.1414 6.1414 10.8438 10.8438 12.7999 12.7999 14.3483 14.3483 16.1449 16.1449 17.3872 17.3872 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 k = 0.1111 0.1928-0.7130 ( 688 PWs) bands (ev): -2.7951 -2.7951 0.0165 0.0165 5.3383 5.3383 6.0005 6.0005 10.4856 10.4856 12.4309 12.4309 15.2322 15.2322 16.3352 16.3352 17.3866 17.3866 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 k = 0.1111 0.1928-0.5719 ( 685 PWs) bands (ev): -2.4423 -2.4423 -0.5048 -0.5048 5.0697 5.0697 6.7541 6.7541 10.0928 10.0928 12.4528 12.4528 14.9675 14.9675 15.6361 15.6361 18.7515 18.7515 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 k = 0.1111 0.1928-0.4308 ( 684 PWs) bands (ev): -3.6790 -3.6790 1.1574 1.1574 5.1232 5.1232 7.9645 7.9645 9.5703 9.5703 12.6188 12.6188 14.6199 14.6199 15.1575 15.1575 18.1943 18.1943 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 k = 0.1111 0.1928-0.2897 ( 678 PWs) bands (ev): -4.7297 -4.7297 3.0628 3.0628 5.6483 5.6483 8.7021 8.7021 9.5444 9.5444 12.6302 12.6302 14.7947 14.7947 15.2741 15.2741 16.1298 16.1298 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 k = 0.1111 0.3249-0.1981 ( 679 PWs) bands (ev): -4.5268 -4.5268 2.3447 2.3447 6.1658 6.1658 7.6065 7.6065 10.7508 10.7508 12.9594 12.9594 14.2094 14.2094 15.0769 15.0769 15.9684 15.9684 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 k = 0.1111 0.3249-0.0570 ( 679 PWs) bands (ev): -4.9407 -4.9407 3.2884 3.2884 6.4240 6.4240 7.2879 7.2879 12.0163 12.0163 12.5793 12.5793 13.3910 13.3910 15.6732 15.6732 16.7642 16.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3249 0.0841 ( 685 PWs) bands (ev): -4.9531 -4.9531 4.0962 4.0962 5.6589 5.6589 6.7564 6.7564 11.1632 11.1632 12.9442 12.9442 13.5964 13.5964 15.2702 15.2702 17.4236 17.4237 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 k = 0.1111 0.3249 0.2251 ( 682 PWs) bands (ev): -4.5697 -4.5697 4.0298 4.0298 5.0055 5.0055 6.1005 6.1005 9.6115 9.6115 12.1794 12.1794 15.3672 15.3672 16.1294 16.1294 18.2463 18.2463 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 k = 0.1111 0.3249 0.3662 ( 690 PWs) bands (ev): -3.8133 -3.8133 2.7527 2.7527 4.4967 4.4967 5.4301 5.4301 9.3717 9.3717 12.4025 12.4025 15.0753 15.0753 17.7252 17.7252 19.0939 19.0939 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 k = 0.1111 0.3249-0.7625 ( 687 PWs) bands (ev): -2.7446 -2.7446 0.9818 0.9818 3.9661 3.9661 5.2495 5.2495 9.5611 9.5611 13.9337 13.9337 14.4274 14.4274 17.5519 17.5519 18.4839 18.4839 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 k = 0.1111 0.3249-0.6214 ( 684 PWs) bands (ev): -1.7158 -1.7158 -0.4688 -0.4688 3.5101 3.5101 5.9207 5.9207 9.7084 9.7084 13.7161 13.7161 16.1258 16.1258 16.6010 16.6010 17.5908 17.5908 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 k = 0.1111 0.3249-0.4803 ( 687 PWs) bands (ev): -2.5780 -2.5780 0.2764 0.2764 3.6473 3.6473 7.1116 7.1116 9.6161 9.6161 13.4739 13.4739 14.8444 14.8444 16.6625 16.6625 18.2590 18.2590 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 k = 0.1111 0.3249-0.3392 ( 681 PWs) bands (ev): -3.7223 -3.7223 1.4061 1.4061 4.6155 4.6155 8.6743 8.6743 8.9165 8.9165 13.8670 13.8670 14.2408 14.2408 15.1890 15.1890 16.6273 16.6273 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 k = 0.1111 0.4570-0.2477 ( 686 PWs) bands (ev): -3.3077 -3.3077 0.2032 0.2032 5.7272 5.7272 7.7882 7.7882 10.3563 10.3563 12.5465 12.5465 13.9098 13.9098 14.7143 14.7143 17.6637 17.6637 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 k = 0.1111 0.4570-0.1066 ( 680 PWs) bands (ev): -3.8462 -3.8462 1.0052 1.0052 6.4991 6.4991 6.7809 6.7809 11.1133 11.1133 12.6125 12.6125 13.3441 13.3441 15.4287 15.4287 18.0710 18.0710 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 k = 0.1111 0.4570 0.0345 ( 679 PWs) bands (ev): -4.0145 -4.0145 2.0059 2.0059 5.4311 5.4311 6.1414 6.1414 10.8438 10.8438 12.7999 12.7999 14.3483 14.3483 16.1449 16.1449 17.3872 17.3872 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 k = 0.1111 0.4570 0.1756 ( 690 PWs) bands (ev): -3.8133 -3.8133 2.7527 2.7527 4.4967 4.4967 5.4301 5.4301 9.3717 9.3717 12.4025 12.4025 15.0753 15.0753 17.7252 17.7252 19.0939 19.0939 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 k = 0.1111 0.4570 0.3167 ( 685 PWs) bands (ev): -3.2704 -3.2704 2.1767 2.1767 4.1780 4.1780 5.4481 5.4481 8.0875 8.0875 11.4371 11.4371 16.9270 16.9270 18.9949 18.9949 20.0654 20.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1426 0.1426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4570-0.8120 ( 688 PWs) bands (ev): -2.4590 -2.4590 1.0589 1.0589 3.8540 3.8540 4.9921 4.9921 8.3167 8.3167 11.8949 11.8949 16.6638 16.6638 19.3194 19.3194 20.3600 20.3600 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 k = 0.1111 0.4570-0.6709 ( 690 PWs) bands (ev): -1.5525 -1.5525 -0.0797 -0.0797 2.9926 2.9926 5.4921 5.4921 8.8394 8.8394 13.7979 13.7979 15.4966 15.4966 17.9235 17.9235 19.3209 19.3209 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 k = 0.1111 0.4570-0.5298 ( 695 PWs) bands (ev): -1.2993 -1.2993 -0.8314 -0.8314 3.0521 3.0521 6.6462 6.6462 9.1668 9.1668 13.9778 13.9778 16.5005 16.5005 16.8751 16.8751 17.7073 17.7073 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 k = 0.1111 0.4570-0.3888 ( 693 PWs) bands (ev): -2.4285 -2.4285 -0.3565 -0.3565 4.1665 4.1665 8.3020 8.3020 8.8987 8.8987 13.2208 13.2208 14.8374 14.8374 16.2497 16.2497 17.6696 17.6696 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 k = 0.1111-0.5999 0.1486 ( 689 PWs) bands (ev): -2.4488 -2.4488 -0.9330 -0.9330 5.5135 5.5135 8.2071 8.2071 10.2438 10.2438 12.2958 12.2958 13.2664 13.2664 14.8175 14.8175 19.7390 19.7390 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 k = 0.1111-0.5999 0.2897 ( 681 PWs) bands (ev): -2.6199 -2.6199 -0.7767 -0.7767 6.4005 6.4005 6.9708 6.9708 10.3682 10.3682 12.6645 12.6645 13.4684 13.4684 14.4837 14.4837 19.6432 19.6432 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 k = 0.1111-0.5999 0.4308 ( 688 PWs) bands (ev): -2.7951 -2.7951 0.0165 0.0165 5.3383 5.3383 6.0005 6.0005 10.4856 10.4856 12.4309 12.4309 15.2322 15.2322 16.3352 16.3352 17.3866 17.3866 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 k = 0.1111-0.5999 0.5719 ( 687 PWs) bands (ev): -2.7446 -2.7446 0.9818 0.9818 3.9661 3.9661 5.2495 5.2495 9.5611 9.5611 13.9337 13.9337 14.4274 14.4274 17.5519 17.5519 18.4839 18.4839 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 k = 0.1111-0.5999 0.7130 ( 688 PWs) bands (ev): -2.4590 -2.4590 1.0589 1.0589 3.8540 3.8540 4.9921 4.9921 8.3167 8.3167 11.8949 11.8949 16.6638 16.6638 19.3194 19.3194 20.3600 20.3600 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 k = 0.1111-0.5999-0.4158 ( 682 PWs) bands (ev): -2.1121 -2.1121 0.4137 0.4137 4.5206 4.5206 5.1845 5.1845 7.3584 7.3584 11.0565 11.0565 17.9037 17.9037 20.6980 20.6980 21.4359 21.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.5999-0.2747 ( 686 PWs) bands (ev): -2.0781 -2.0781 0.2816 0.2816 4.0411 4.0411 5.5098 5.5098 7.9285 7.9285 11.7789 11.7789 16.8439 16.8439 20.1162 20.1162 20.4521 20.4521 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 k = 0.1111-0.5999-0.1336 ( 690 PWs) bands (ev): -2.3027 -2.3027 0.2820 0.2820 3.4456 3.4456 6.6592 6.6592 8.6339 8.6339 13.9231 13.9231 14.7777 14.7777 17.7764 17.7764 18.7818 18.7818 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 k = 0.1111-0.5999 0.0075 ( 693 PWs) bands (ev): -2.4285 -2.4285 -0.3565 -0.3565 4.1665 4.1665 8.3020 8.3020 8.8987 8.8987 13.2208 13.2208 14.8374 14.8374 16.2497 16.2497 17.6696 17.6696 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 k = 0.1111-0.4678 0.0991 ( 686 PWs) bands (ev): -3.6282 -3.6282 0.6354 0.6354 5.5724 5.5724 8.7629 8.7629 10.3239 10.3239 12.3927 12.3927 13.2359 13.2359 14.7754 14.7754 18.0569 18.0569 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 k = 0.1111-0.4678 0.2402 ( 683 PWs) bands (ev): -3.1768 -3.1768 -0.0880 -0.0880 6.2470 6.2470 7.7959 7.7959 9.8587 9.8587 12.6358 12.6358 13.9740 13.9740 14.0036 14.0036 18.5987 18.5988 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 k = 0.1111-0.4678 0.3812 ( 685 PWs) bands (ev): -2.4423 -2.4423 -0.5048 -0.5048 5.0697 5.0697 6.7541 6.7541 10.0928 10.0928 12.4528 12.4528 14.9675 14.9675 15.6361 15.6361 18.7515 18.7515 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 k = 0.1111-0.4678 0.5223 ( 684 PWs) bands (ev): -1.7158 -1.7158 -0.4688 -0.4688 3.5101 3.5101 5.9207 5.9207 9.7084 9.7084 13.7161 13.7161 16.1258 16.1258 16.6010 16.6010 17.5908 17.5908 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 k = 0.1111-0.4678 0.6634 ( 690 PWs) bands (ev): -1.5525 -1.5525 -0.0797 -0.0797 2.9926 2.9926 5.4921 5.4921 8.8394 8.8394 13.7979 13.7979 15.4966 15.4966 17.9235 17.9235 19.3209 19.3209 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 k = 0.1111-0.4678-0.4653 ( 686 PWs) bands (ev): -2.0781 -2.0781 0.2816 0.2816 4.0411 4.0411 5.5098 5.5098 7.9285 7.9285 11.7789 11.7789 16.8439 16.8439 20.1162 20.1162 20.4521 20.4521 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 k = 0.1111-0.4678-0.3242 ( 680 PWs) bands (ev): -2.8542 -2.8542 0.8816 0.8816 5.3424 5.3424 5.8472 5.8472 7.3406 7.3406 11.1136 11.1136 17.5210 17.5210 19.2998 19.2998 19.8200 19.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111-0.4678-0.1831 ( 680 PWs) bands (ev): -3.4510 -3.4510 1.4938 1.4938 4.6884 4.6884 7.1465 7.1465 8.1204 8.1204 12.0702 12.0702 15.9259 15.9259 17.6084 17.6084 18.3030 18.3030 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 k = 0.1111-0.4678-0.0420 ( 681 PWs) bands (ev): -3.7223 -3.7223 1.4061 1.4061 4.6155 4.6155 8.6743 8.6743 8.9165 8.9165 13.8670 13.8670 14.2408 14.2408 15.1890 15.1890 16.6273 16.6273 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 k = 0.1111-0.3357 0.0495 ( 678 PWs) bands (ev): -4.7793 -4.7793 2.7614 2.7614 5.9535 5.9535 9.3074 9.3074 10.2753 10.2753 12.9225 12.9225 13.8980 13.8980 14.4436 14.4436 15.8801 15.8801 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 k = 0.1111-0.3357 0.1906 ( 677 PWs) bands (ev): -4.4251 -4.4251 1.9585 1.9585 6.3573 6.3573 8.8813 8.8813 9.4692 9.4692 12.4219 12.4219 13.9671 13.9671 14.8691 14.8691 18.0050 18.0051 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 k = 0.1111-0.3357 0.3317 ( 684 PWs) bands (ev): -3.6790 -3.6790 1.1574 1.1574 5.1232 5.1232 7.9645 7.9645 9.5703 9.5703 12.6188 12.6188 14.6199 14.6199 15.1575 15.1575 18.1943 18.1943 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 k = 0.1111-0.3357 0.4728 ( 687 PWs) bands (ev): -2.5780 -2.5780 0.2764 0.2764 3.6473 3.6473 7.1116 7.1116 9.6161 9.6161 13.4739 13.4739 14.8444 14.8444 16.6625 16.6625 18.2590 18.2590 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 k = 0.1111-0.3357 0.6139 ( 695 PWs) bands (ev): -1.2993 -1.2993 -0.8314 -0.8314 3.0521 3.0521 6.6462 6.6462 9.1668 9.1668 13.9778 13.9778 16.5005 16.5005 16.8751 16.8751 17.7073 17.7073 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 k = 0.1111-0.3357-0.5148 ( 690 PWs) bands (ev): -2.3027 -2.3027 0.2820 0.2820 3.4456 3.4456 6.6592 6.6592 8.6339 8.6339 13.9231 13.9231 14.7777 14.7777 17.7764 17.7764 18.7818 18.7818 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 k = 0.1111-0.3357-0.3737 ( 680 PWs) bands (ev): -3.4510 -3.4510 1.4938 1.4938 4.6884 4.6884 7.1465 7.1465 8.1204 8.1204 12.0702 12.0702 15.9259 15.9259 17.6084 17.6084 18.3030 18.3030 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 k = 0.1111-0.3357-0.2327 ( 675 PWs) bands (ev): -4.2797 -4.2797 2.4484 2.4484 5.8919 5.8919 7.6572 7.6572 8.3252 8.3252 11.5576 11.5576 16.2171 16.2171 16.6484 16.6484 18.6571 18.6574 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 k = 0.1111-0.3357-0.0916 ( 678 PWs) bands (ev): -4.7297 -4.7297 3.0628 3.0628 5.6483 5.6483 8.7021 8.7021 9.5444 9.5444 12.6302 12.6302 14.7947 14.7947 15.2741 15.2741 16.1298 16.1298 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 k = 0.1111-0.2036 0.0000 ( 682 PWs) bands (ev): -5.5570 -5.5570 4.8105 4.8105 6.7204 6.7204 9.7515 9.7515 9.7987 9.7987 13.5068 13.5068 13.5875 13.5875 15.0591 15.0592 15.4937 15.4937 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 k = 0.1111-0.2036 0.1411 ( 682 PWs) bands (ev): -5.3488 -5.3488 4.2503 4.2503 6.7192 6.7192 8.8526 8.8526 10.0908 10.0908 12.3343 12.3343 14.3748 14.3748 15.5788 15.5788 16.5257 16.5257 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 k = 0.1111-0.2036 0.2822 ( 678 PWs) bands (ev): -4.7297 -4.7297 3.0628 3.0628 5.6483 5.6483 8.7021 8.7021 9.5444 9.5444 12.6302 12.6302 14.7947 14.7947 15.2741 15.2741 16.1298 16.1298 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 k = 0.1111-0.2036 0.4233 ( 681 PWs) bands (ev): -3.7223 -3.7223 1.4061 1.4061 4.6155 4.6155 8.6743 8.6743 8.9165 8.9165 13.8670 13.8670 14.2408 14.2408 15.1890 15.1890 16.6273 16.6273 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 k = 0.1111-0.2036 0.5644 ( 693 PWs) bands (ev): -2.4285 -2.4285 -0.3565 -0.3565 4.1665 4.1665 8.3020 8.3020 8.8987 8.8987 13.2208 13.2208 14.8374 14.8374 16.2497 16.2497 17.6696 17.6696 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 k = 0.1111-0.2036-0.5644 ( 693 PWs) bands (ev): -2.4285 -2.4285 -0.3565 -0.3565 4.1665 4.1665 8.3020 8.3020 8.8987 8.8987 13.2208 13.2208 14.8374 14.8374 16.2497 16.2497 17.6696 17.6696 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 k = 0.1111-0.2036-0.4233 ( 681 PWs) bands (ev): -3.7223 -3.7223 1.4061 1.4061 4.6155 4.6155 8.6743 8.6743 8.9165 8.9165 13.8670 13.8670 14.2408 14.2408 15.1890 15.1890 16.6273 16.6273 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 k = 0.1111-0.2036-0.2822 ( 678 PWs) bands (ev): -4.7297 -4.7297 3.0628 3.0628 5.6483 5.6483 8.7021 8.7021 9.5444 9.5444 12.6302 12.6302 14.7947 14.7947 15.2741 15.2741 16.1298 16.1298 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 k = 0.1111-0.2036-0.1411 ( 682 PWs) bands (ev): -5.3488 -5.3488 4.2503 4.2503 6.7192 6.7192 8.8526 8.8526 10.0908 10.0908 12.3343 12.3343 14.3748 14.3748 15.5788 15.5788 16.5257 16.5257 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 k = 0.2222-0.1429-0.0991 ( 681 PWs) bands (ev): -5.2956 -5.2956 3.7742 3.7742 7.1138 7.1138 8.5486 8.5486 10.8376 10.8376 12.7515 12.7515 14.3265 14.3265 14.8386 14.8386 16.0983 16.0983 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 k = 0.2222-0.1429 0.0420 ( 682 PWs) bands (ev): -5.4004 -5.4004 4.6354 4.6354 6.7553 6.7553 7.6533 7.6533 11.2117 11.2117 12.9242 12.9242 13.5313 13.5313 15.3467 15.3467 16.4324 16.4325 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 k = 0.2222-0.1429 0.1831 ( 682 PWs) bands (ev): -5.0931 -5.0931 4.5009 4.5009 6.3317 6.3317 6.7181 6.7181 10.1489 10.1489 11.7498 11.7498 15.5232 15.5232 15.9280 15.9280 17.1323 17.1323 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 k = 0.2222-0.1429 0.3242 ( 685 PWs) bands (ev): -4.3857 -4.3857 3.0515 3.0515 5.3480 5.3480 6.7589 6.7589 9.2144 9.2144 12.2133 12.2133 15.5654 15.5654 17.0147 17.0148 17.1771 17.1771 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 k = 0.2222-0.1429 0.4653 ( 684 PWs) bands (ev): -3.3141 -3.3141 1.1604 1.1604 4.4523 4.4523 7.0278 7.0278 8.7343 8.7343 13.9761 13.9761 14.9739 14.9739 15.9228 15.9228 17.4514 17.4514 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 k = 0.2222-0.1429-0.6634 ( 690 PWs) bands (ev): -2.0705 -2.0705 -0.5514 -0.5514 3.9442 3.9442 7.5458 7.5458 8.6820 8.6820 14.2714 14.2714 15.0394 15.0394 16.3470 16.3470 17.3329 17.3329 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 k = 0.2222-0.1429-0.5223 ( 694 PWs) bands (ev): -2.6225 -2.6225 0.0013 0.0013 3.9082 3.9082 8.3530 8.3530 8.9943 8.9943 13.6745 13.6745 14.5675 14.5675 16.1530 16.1530 17.8857 17.8857 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 k = 0.2222-0.1429-0.3812 ( 682 PWs) bands (ev): -3.8670 -3.8670 1.5377 1.5377 4.5466 4.5466 9.2849 9.2849 9.4949 9.4949 13.2145 13.2145 14.1795 14.1795 15.2378 15.2378 15.8924 15.8924 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 k = 0.2222-0.1429-0.2402 ( 678 PWs) bands (ev): -4.7793 -4.7793 2.7614 2.7614 5.9535 5.9535 9.3074 9.3074 10.2753 10.2753 12.9225 12.9225 13.8980 13.8980 14.4436 14.4436 15.8801 15.8801 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 k = 0.2222-0.0108-0.1486 ( 682 PWs) bands (ev): -5.4004 -5.4004 4.6354 4.6354 6.7553 6.7553 7.6533 7.6533 11.2117 11.2117 12.9242 12.9242 13.5313 13.5313 15.3467 15.3467 16.4325 16.4325 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 k = 0.2222-0.0108-0.0075 ( 681 PWs) bands (ev): -5.6625 -5.6625 5.5621 5.5621 6.8278 6.8278 7.6991 7.6991 12.2781 12.2781 12.7383 12.7383 13.2216 13.2216 13.7519 13.7519 16.6452 16.6452 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0108 0.1336 ( 685 PWs) bands (ev): -5.5110 -5.5110 5.3150 5.3150 6.8121 6.8121 6.9962 6.9962 11.6721 11.6721 12.8153 12.8153 13.4240 13.4240 14.0061 14.0061 16.9938 16.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222-0.0108 0.2747 ( 685 PWs) bands (ev): -4.9531 -4.9531 4.0962 4.0962 5.6589 5.6589 6.7564 6.7564 11.1632 11.1632 12.9442 12.9442 13.5964 13.5964 15.2702 15.2702 17.4236 17.4237 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 k = 0.2222-0.0108 0.4158 ( 679 PWs) bands (ev): -4.0145 -4.0145 2.0059 2.0059 5.4311 5.4311 6.1414 6.1414 10.8438 10.8438 12.7999 12.7999 14.3483 14.3483 16.1449 16.1449 17.3872 17.3872 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 k = 0.2222-0.0108-0.7130 ( 688 PWs) bands (ev): -2.7951 -2.7951 0.0165 0.0165 5.3383 5.3383 6.0005 6.0005 10.4856 10.4856 12.4309 12.4309 15.2322 15.2322 16.3352 16.3352 17.3866 17.3866 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 k = 0.2222-0.0108-0.5719 ( 685 PWs) bands (ev): -2.4423 -2.4423 -0.5048 -0.5048 5.0697 5.0697 6.7541 6.7541 10.0928 10.0928 12.4528 12.4528 14.9675 14.9675 15.6361 15.6361 18.7515 18.7515 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 k = 0.2222-0.0108-0.4308 ( 684 PWs) bands (ev): -3.6790 -3.6790 1.1574 1.1574 5.1232 5.1232 7.9645 7.9645 9.5703 9.5703 12.6188 12.6188 14.6199 14.6199 15.1575 15.1575 18.1943 18.1943 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 k = 0.2222-0.0108-0.2897 ( 678 PWs) bands (ev): -4.7297 -4.7297 3.0628 3.0628 5.6483 5.6483 8.7021 8.7021 9.5444 9.5444 12.6302 12.6302 14.7947 14.7947 15.2741 15.2741 16.1298 16.1298 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 k = 0.2222 0.1213-0.1981 ( 682 PWs) bands (ev): -5.0931 -5.0931 4.5009 4.5009 6.3317 6.3317 6.7181 6.7181 10.1489 10.1489 11.7498 11.7498 15.5233 15.5233 15.9280 15.9280 17.1323 17.1323 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 k = 0.2222 0.1213-0.0570 ( 685 PWs) bands (ev): -5.5110 -5.5110 5.3150 5.3150 6.8122 6.8122 6.9962 6.9962 11.6721 11.6721 12.8153 12.8153 13.4240 13.4240 14.0061 14.0061 16.9938 16.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1213 0.0841 ( 680 PWs) bands (ev): -5.5209 -5.5209 4.5186 4.5186 7.5925 7.5925 7.6419 7.6419 11.6471 11.6471 12.6503 12.6503 12.6846 12.6846 13.9019 13.9019 18.1634 18.1679 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1213 0.2251 ( 674 PWs) bands (ev): -5.1266 -5.1266 3.8487 3.8487 6.0832 6.0832 7.6735 7.6735 12.0118 12.0118 12.4185 12.4185 13.0197 13.0197 14.3229 14.3229 17.4103 17.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.1213 0.3662 ( 678 PWs) bands (ev): -4.3483 -4.3483 2.7632 2.7632 4.6588 4.6588 7.0993 7.0993 11.0119 11.0119 13.0898 13.0898 13.9701 13.9701 15.5689 15.5689 17.5556 17.5556 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 k = 0.2222 0.1213-0.7625 ( 676 PWs) bands (ev): -3.2473 -3.2473 0.8528 0.8528 4.6696 4.6696 6.4243 6.4243 9.9808 9.9808 13.8474 13.8474 13.8807 13.8807 17.8281 17.8281 18.0417 18.0417 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 k = 0.2222 0.1213-0.6214 ( 683 PWs) bands (ev): -2.2795 -2.2795 -0.5262 -0.5262 5.3721 5.3721 5.9436 5.9436 9.1735 9.1735 13.2857 13.2857 14.6212 14.6212 17.2065 17.2065 18.5576 18.5576 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 k = 0.2222 0.1213-0.4803 ( 679 PWs) bands (ev): -3.1333 -3.1333 0.5214 0.5214 5.7569 5.7569 6.5676 6.5676 8.5360 8.5360 12.2920 12.2920 15.5423 15.5423 16.5992 16.5992 18.3526 18.3526 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 k = 0.2222 0.1213-0.3392 ( 675 PWs) bands (ev): -4.2797 -4.2797 2.4484 2.4484 5.8919 5.8919 7.6572 7.6572 8.3252 8.3252 11.5576 11.5576 16.2171 16.2171 16.6484 16.6484 18.6571 18.6572 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 k = 0.2222 0.2534-0.2477 ( 685 PWs) bands (ev): -4.3857 -4.3857 3.0515 3.0515 5.3480 5.3480 6.7589 6.7589 9.2144 9.2144 12.2133 12.2133 15.5654 15.5654 17.0148 17.0148 17.1771 17.1771 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 k = 0.2222 0.2534-0.1066 ( 685 PWs) bands (ev): -4.9531 -4.9531 4.0962 4.0962 5.6589 5.6589 6.7564 6.7564 11.1632 11.1632 12.9442 12.9442 13.5964 13.5964 15.2702 15.2702 17.4236 17.4237 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 k = 0.2222 0.2534 0.0345 ( 674 PWs) bands (ev): -5.1266 -5.1266 3.8487 3.8487 6.0832 6.0832 7.6735 7.6735 12.0118 12.0118 12.4185 12.4185 13.0197 13.0197 14.3229 14.3229 17.4103 17.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.2534 0.1756 ( 676 PWs) bands (ev): -4.9063 -4.9063 3.2634 3.2634 6.6182 6.6182 6.8801 6.8801 10.9673 10.9673 12.8194 12.8194 13.2725 13.2725 14.5488 14.5488 17.7762 17.7762 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 k = 0.2222 0.2534 0.3167 ( 682 PWs) bands (ev): -4.3096 -4.3096 2.8347 2.8347 4.8475 4.8475 6.4630 6.4630 10.9003 10.9003 12.4924 12.4924 14.4050 14.4050 15.2617 15.2617 18.3188 18.3188 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 k = 0.2222 0.2534-0.8120 ( 685 PWs) bands (ev): -3.3818 -3.3818 1.7856 1.7856 3.9324 3.9324 5.5881 5.5881 10.7777 10.7777 12.6850 12.6850 15.0950 15.0950 16.2938 16.2938 19.4761 19.4761 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 k = 0.2222 0.2534-0.6709 ( 688 PWs) bands (ev): -2.2956 -2.2956 0.1565 0.1565 4.4118 4.4118 4.8955 4.8955 10.0370 10.0370 13.0566 13.0566 15.3423 15.3423 17.3961 17.3962 19.1010 19.1010 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 k = 0.2222 0.2534-0.5298 ( 682 PWs) bands (ev): -2.3120 -2.3120 0.0269 0.0269 4.5694 4.5694 5.5444 5.5444 9.1954 9.1954 12.6618 12.6618 15.1621 15.1621 18.3281 18.3281 19.2906 19.2907 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 k = 0.2222 0.2534-0.3888 ( 680 PWs) bands (ev): -3.4510 -3.4510 1.4938 1.4938 4.6884 4.6884 7.1465 7.1465 8.1204 8.1204 12.0702 12.0702 15.9259 15.9259 17.6084 17.6084 18.3030 18.3030 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 k = 0.2222 0.3855-0.2972 ( 684 PWs) bands (ev): -3.3141 -3.3141 1.1604 1.1604 4.4523 4.4523 7.0278 7.0278 8.7343 8.7343 13.9761 13.9761 14.9739 14.9739 15.9228 15.9228 17.4514 17.4514 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 k = 0.2222 0.3855-0.1561 ( 679 PWs) bands (ev): -4.0145 -4.0145 2.0059 2.0059 5.4311 5.4311 6.1414 6.1414 10.8438 10.8438 12.7999 12.7999 14.3483 14.3483 16.1449 16.1449 17.3872 17.3872 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 k = 0.2222 0.3855-0.0150 ( 678 PWs) bands (ev): -4.3483 -4.3483 2.7632 2.7632 4.6588 4.6588 7.0993 7.0993 11.0119 11.0119 13.0898 13.0898 13.9701 13.9701 15.5689 15.5689 17.5556 17.5556 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 k = 0.2222 0.3855 0.1261 ( 682 PWs) bands (ev): -4.3096 -4.3096 2.8347 2.8347 4.8475 4.8475 6.4630 6.4630 10.9003 10.9003 12.4924 12.4924 14.4050 14.4050 15.2617 15.2617 18.3188 18.3188 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 k = 0.2222 0.3855 0.2672 ( 680 PWs) bands (ev): -3.9150 -3.9150 2.5862 2.5862 4.3803 4.3803 6.0888 6.0888 9.3750 9.3750 13.1886 13.1886 14.5489 14.5489 16.3232 16.3232 18.7636 18.7636 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 k = 0.2222 0.3855-0.8616 ( 688 PWs) bands (ev): -3.2057 -3.2057 2.1692 2.1692 3.5008 3.5008 5.0675 5.0675 9.8000 9.8000 13.0871 13.0871 14.6182 14.6182 17.5144 17.5144 19.8753 19.8753 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 k = 0.2222 0.3855-0.7205 ( 688 PWs) bands (ev): -2.2700 -2.2700 0.9078 0.9078 3.6730 3.6730 4.0392 4.0392 10.4492 10.4492 13.4986 13.4986 14.9228 14.9228 16.4978 16.4978 20.7650 20.7650 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 k = 0.2222 0.3855-0.5794 ( 683 PWs) bands (ev): -1.5088 -1.5088 -0.2508 -0.2508 3.2369 3.2369 5.0134 5.0134 9.9717 9.9717 13.8120 13.8120 14.9380 14.9380 17.0833 17.0833 19.9276 19.9277 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 k = 0.2222 0.3855-0.4383 ( 690 PWs) bands (ev): -2.3027 -2.3027 0.2820 0.2820 3.4456 3.4456 6.6592 6.6592 8.6339 8.6339 13.9231 13.9231 14.7777 14.7777 17.7764 17.7764 18.7818 18.7818 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 k = 0.2222-0.6714 0.0991 ( 690 PWs) bands (ev): -2.0705 -2.0705 -0.5514 -0.5514 3.9442 3.9442 7.5458 7.5458 8.6820 8.6820 14.2714 14.2714 15.0394 15.0394 16.3470 16.3470 17.3329 17.3329 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 k = 0.2222-0.6714 0.2402 ( 688 PWs) bands (ev): -2.7951 -2.7951 0.0165 0.0165 5.3383 5.3383 6.0005 6.0005 10.4856 10.4856 12.4309 12.4309 15.2322 15.2322 16.3352 16.3352 17.3866 17.3866 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 k = 0.2222-0.6714 0.3812 ( 676 PWs) bands (ev): -3.2473 -3.2473 0.8528 0.8528 4.6696 4.6696 6.4243 6.4243 9.9808 9.9808 13.8474 13.8474 13.8807 13.8807 17.8281 17.8281 18.0417 18.0418 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 k = 0.2222-0.6714 0.5223 ( 685 PWs) bands (ev): -3.3818 -3.3818 1.7856 1.7856 3.9324 3.9324 5.5881 5.5881 10.7777 10.7777 12.6850 12.6850 15.0950 15.0950 16.2938 16.2938 19.4761 19.4761 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 k = 0.2222-0.6714 0.6634 ( 688 PWs) bands (ev): -3.2057 -3.2057 2.1692 2.1692 3.5008 3.5008 5.0675 5.0675 9.8000 9.8000 13.0871 13.0871 14.6182 14.6182 17.5144 17.5144 19.8753 19.8753 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 k = 0.2222-0.6714-0.4653 ( 688 PWs) bands (ev): -2.7624 -2.7624 1.5494 1.5494 3.2472 3.2472 5.5881 5.5881 8.4533 8.4533 12.6783 12.6783 15.8948 15.8948 18.7837 18.7837 20.0017 20.0018 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 k = 0.2222-0.6714-0.3242 ( 684 PWs) bands (ev): -2.1396 -2.1396 0.5818 0.5818 3.7496 3.7496 4.5741 4.5741 9.2459 9.2459 12.8346 12.8346 15.5735 15.5735 18.2706 18.2706 20.8986 20.8986 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 k = 0.2222-0.6714-0.1831 ( 683 PWs) bands (ev): -1.5088 -1.5088 -0.2508 -0.2508 3.2369 3.2369 5.0134 5.0134 9.9717 9.9717 13.8120 13.8120 14.9380 14.9380 17.0833 17.0833 19.9276 19.9277 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 k = 0.2222-0.6714-0.0420 ( 695 PWs) bands (ev): -1.2993 -1.2993 -0.8314 -0.8314 3.0521 3.0521 6.6462 6.6462 9.1668 9.1668 13.9778 13.9778 16.5005 16.5005 16.8751 16.8751 17.7073 17.7073 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 k = 0.2222-0.5393 0.0495 ( 694 PWs) bands (ev): -2.6225 -2.6225 0.0013 0.0013 3.9082 3.9082 8.3530 8.3530 8.9943 8.9943 13.6745 13.6745 14.5675 14.5675 16.1529 16.1529 17.8857 17.8857 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 k = 0.2222-0.5393 0.1906 ( 685 PWs) bands (ev): -2.4423 -2.4423 -0.5048 -0.5048 5.0697 5.0697 6.7541 6.7541 10.0928 10.0928 12.4528 12.4528 14.9675 14.9675 15.6361 15.6361 18.7515 18.7515 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 k = 0.2222-0.5393 0.3317 ( 683 PWs) bands (ev): -2.2795 -2.2795 -0.5262 -0.5262 5.3721 5.3721 5.9436 5.9436 9.1735 9.1735 13.2857 13.2857 14.6212 14.6212 17.2065 17.2065 18.5576 18.5576 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 k = 0.2222-0.5393 0.4728 ( 688 PWs) bands (ev): -2.2956 -2.2956 0.1565 0.1565 4.4118 4.4118 4.8955 4.8955 10.0370 10.0370 13.0566 13.0566 15.3423 15.3423 17.3961 17.3962 19.1010 19.1010 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 k = 0.2222-0.5393 0.6139 ( 688 PWs) bands (ev): -2.2700 -2.2700 0.9078 0.9078 3.6730 3.6730 4.0392 4.0392 10.4492 10.4492 13.4986 13.4986 14.9228 14.9228 16.4978 16.4978 20.7650 20.7650 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 k = 0.2222-0.5393-0.5148 ( 684 PWs) bands (ev): -2.1396 -2.1396 0.5818 0.5818 3.7496 3.7496 4.5741 4.5741 9.2459 9.2459 12.8346 12.8346 15.5735 15.5735 18.2706 18.2706 20.8986 20.8987 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 k = 0.2222-0.5393-0.3737 ( 683 PWs) bands (ev): -2.0800 -2.0800 -0.0060 -0.0060 4.3969 4.3969 5.4774 5.4774 8.1960 8.1960 12.3505 12.3505 16.2330 16.2330 19.2413 19.2413 20.1041 20.1041 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 k = 0.2222-0.5393-0.2327 ( 682 PWs) bands (ev): -2.3120 -2.3120 0.0269 0.0269 4.5694 4.5694 5.5444 5.5444 9.1954 9.1954 12.6618 12.6618 15.1621 15.1621 18.3281 18.3281 19.2906 19.2906 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 k = 0.2222-0.5393-0.0916 ( 687 PWs) bands (ev): -2.5780 -2.5780 0.2764 0.2764 3.6473 3.6473 7.1116 7.1116 9.6161 9.6161 13.4739 13.4739 14.8444 14.8444 16.6625 16.6625 18.2590 18.2590 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 k = 0.2222-0.4072-0.0000 ( 682 PWs) bands (ev): -3.8670 -3.8670 1.5377 1.5377 4.5466 4.5466 9.2849 9.2849 9.4949 9.4949 13.2145 13.2145 14.1795 14.1795 15.2378 15.2378 15.8924 15.8924 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 k = 0.2222-0.4072 0.1411 ( 684 PWs) bands (ev): -3.6790 -3.6790 1.1574 1.1574 5.1232 5.1232 7.9645 7.9645 9.5703 9.5703 12.6188 12.6188 14.6199 14.6199 15.1575 15.1575 18.1943 18.1943 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 k = 0.2222-0.4072 0.2822 ( 679 PWs) bands (ev): -3.1333 -3.1333 0.5214 0.5214 5.7569 5.7569 6.5676 6.5676 8.5360 8.5360 12.2920 12.2920 15.5423 15.5423 16.5992 16.5992 18.3526 18.3526 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 k = 0.2222-0.4072 0.4233 ( 682 PWs) bands (ev): -2.3120 -2.3120 0.0269 0.0269 4.5694 4.5694 5.5444 5.5444 9.1954 9.1954 12.6618 12.6618 15.1621 15.1621 18.3281 18.3281 19.2906 19.2906 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 k = 0.2222-0.4072 0.5644 ( 683 PWs) bands (ev): -1.5088 -1.5088 -0.2508 -0.2508 3.2369 3.2369 5.0134 5.0134 9.9717 9.9717 13.8120 13.8120 14.9380 14.9380 17.0833 17.0833 19.9276 19.9277 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 k = 0.2222-0.4072-0.5644 ( 683 PWs) bands (ev): -1.5088 -1.5088 -0.2508 -0.2508 3.2369 3.2369 5.0134 5.0134 9.9717 9.9717 13.8120 13.8120 14.9380 14.9380 17.0833 17.0833 19.9276 19.9277 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 k = 0.2222-0.4072-0.4233 ( 682 PWs) bands (ev): -2.3120 -2.3120 0.0269 0.0269 4.5694 4.5694 5.5444 5.5444 9.1954 9.1954 12.6618 12.6618 15.1621 15.1621 18.3281 18.3281 19.2906 19.2906 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 k = 0.2222-0.4072-0.2822 ( 679 PWs) bands (ev): -3.1333 -3.1333 0.5214 0.5214 5.7569 5.7569 6.5676 6.5676 8.5360 8.5360 12.2920 12.2920 15.5423 15.5423 16.5992 16.5992 18.3526 18.3526 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 k = 0.2222-0.4072-0.1411 ( 684 PWs) bands (ev): -3.6790 -3.6790 1.1574 1.1574 5.1232 5.1232 7.9645 7.9645 9.5703 9.5703 12.6188 12.6188 14.6199 14.6199 15.1575 15.1575 18.1943 18.1943 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 k = 0.2222-0.2750-0.0495 ( 678 PWs) bands (ev): -4.7793 -4.7793 2.7614 2.7614 5.9535 5.9535 9.3074 9.3074 10.2753 10.2753 12.9225 12.9225 13.8980 13.8980 14.4436 14.4436 15.8801 15.8801 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 k = 0.2222-0.2750 0.0916 ( 678 PWs) bands (ev): -4.7297 -4.7297 3.0628 3.0628 5.6483 5.6483 8.7021 8.7021 9.5444 9.5444 12.6302 12.6302 14.7947 14.7947 15.2741 15.2741 16.1298 16.1298 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 k = 0.2222-0.2750 0.2327 ( 675 PWs) bands (ev): -4.2797 -4.2797 2.4484 2.4484 5.8919 5.8919 7.6572 7.6572 8.3252 8.3252 11.5576 11.5576 16.2171 16.2171 16.6484 16.6484 18.6571 18.6572 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 k = 0.2222-0.2750 0.3737 ( 680 PWs) bands (ev): -3.4510 -3.4510 1.4938 1.4938 4.6884 4.6884 7.1465 7.1465 8.1204 8.1204 12.0702 12.0702 15.9259 15.9259 17.6084 17.6084 18.3030 18.3030 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 k = 0.2222-0.2750 0.5148 ( 690 PWs) bands (ev): -2.3027 -2.3027 0.2820 0.2820 3.4456 3.4456 6.6592 6.6592 8.6339 8.6339 13.9231 13.9231 14.7777 14.7777 17.7764 17.7764 18.7818 18.7818 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 k = 0.2222-0.2750-0.6139 ( 695 PWs) bands (ev): -1.2993 -1.2993 -0.8314 -0.8314 3.0521 3.0521 6.6462 6.6462 9.1668 9.1668 13.9778 13.9778 16.5005 16.5005 16.8751 16.8751 17.7072 17.7073 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 k = 0.2222-0.2750-0.4728 ( 687 PWs) bands (ev): -2.5780 -2.5780 0.2764 0.2764 3.6473 3.6473 7.1116 7.1116 9.6161 9.6161 13.4739 13.4739 14.8444 14.8444 16.6625 16.6625 18.2590 18.2590 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 k = 0.2222-0.2750-0.3317 ( 684 PWs) bands (ev): -3.6790 -3.6790 1.1574 1.1574 5.1232 5.1232 7.9645 7.9645 9.5703 9.5703 12.6188 12.6188 14.6199 14.6199 15.1575 15.1575 18.1943 18.1943 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 k = 0.2222-0.2750-0.1906 ( 677 PWs) bands (ev): -4.4251 -4.4251 1.9585 1.9585 6.3573 6.3573 8.8813 8.8813 9.4692 9.4692 12.4219 12.4219 13.9671 13.9671 14.8691 14.8691 18.0051 18.0051 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 k = 0.3333-0.2144-0.1486 ( 680 PWs) bands (ev): -4.2725 -4.2725 1.4061 1.4061 6.7470 6.7470 8.3411 8.3411 11.0744 11.0744 12.3242 12.3242 13.4894 13.4894 13.6584 13.6584 18.4517 18.4662 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 k = 0.3333-0.2144-0.0075 ( 679 PWs) bands (ev): -4.5268 -4.5268 2.3447 2.3447 6.1658 6.1658 7.6065 7.6065 10.7508 10.7508 12.9594 12.9594 14.2094 14.2094 15.0769 15.0769 15.9684 15.9684 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 k = 0.3333-0.2144 0.1336 ( 685 PWs) bands (ev): -4.3857 -4.3857 3.0515 3.0515 5.3480 5.3480 6.7589 6.7589 9.2144 9.2144 12.2133 12.2133 15.5654 15.5654 17.0147 17.0148 17.1771 17.1771 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 k = 0.3333-0.2144 0.2747 ( 680 PWs) bands (ev): -3.8617 -3.8617 2.5507 2.5507 5.5571 5.5571 5.8201 5.8201 7.9818 7.9818 11.0009 11.0009 17.6702 17.6702 18.4761 18.4761 19.2864 19.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2144 0.4158 ( 685 PWs) bands (ev): -2.9949 -2.9949 1.4269 1.4269 4.2180 4.2180 6.3206 6.3206 7.4568 7.4568 11.6134 11.6134 17.6484 17.6484 18.1394 18.1394 19.5178 19.5178 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 k = 0.3333-0.2144-0.7130 ( 686 PWs) bands (ev): -1.8898 -1.8898 0.1118 0.1118 3.0838 3.0838 6.9253 6.9253 7.4432 7.4432 13.6313 13.6313 16.6875 16.6875 17.1080 17.1080 19.0617 19.0617 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 k = 0.3333-0.2144-0.5719 ( 684 PWs) bands (ev): -1.3405 -1.3405 -0.7663 -0.7663 2.9228 2.9228 7.7114 7.7114 7.8636 7.8636 15.3163 15.3163 16.0226 16.0226 16.3888 16.3888 17.8557 17.8557 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 k = 0.3333-0.2144-0.4308 ( 694 PWs) bands (ev): -2.6225 -2.6225 0.0013 0.0013 3.9082 3.9082 8.3530 8.3530 8.9943 8.9943 13.6745 13.6745 14.5675 14.5675 16.1529 16.1529 17.8857 17.8857 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 k = 0.3333-0.2144-0.2897 ( 686 PWs) bands (ev): -3.6282 -3.6282 0.6354 0.6354 5.5724 5.5724 8.7629 8.7629 10.3239 10.3239 12.3927 12.3927 13.2359 13.2359 14.7754 14.7754 18.0569 18.0569 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 k = 0.3333-0.0823-0.1981 ( 679 PWs) bands (ev): -4.5268 -4.5268 2.3447 2.3447 6.1658 6.1658 7.6065 7.6065 10.7508 10.7508 12.9594 12.9594 14.2094 14.2094 15.0769 15.0769 15.9684 15.9684 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 k = 0.3333-0.0823-0.0570 ( 679 PWs) bands (ev): -4.9407 -4.9407 3.2884 3.2884 6.4240 6.4240 7.2879 7.2879 12.0163 12.0163 12.5793 12.5793 13.3910 13.3910 15.6732 15.6732 16.7643 16.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0823 0.0841 ( 685 PWs) bands (ev): -4.9531 -4.9531 4.0962 4.0962 5.6589 5.6589 6.7564 6.7564 11.1632 11.1632 12.9442 12.9442 13.5964 13.5964 15.2702 15.2702 17.4236 17.4237 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 k = 0.3333-0.0823 0.2251 ( 682 PWs) bands (ev): -4.5697 -4.5697 4.0298 4.0298 5.0055 5.0055 6.1005 6.1005 9.6115 9.6115 12.1794 12.1794 15.3672 15.3672 16.1294 16.1294 18.2463 18.2463 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 k = 0.3333-0.0823 0.3662 ( 690 PWs) bands (ev): -3.8133 -3.8133 2.7527 2.7527 4.4967 4.4967 5.4301 5.4301 9.3717 9.3717 12.4025 12.4025 15.0753 15.0753 17.7252 17.7252 19.0939 19.0939 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 k = 0.3333-0.0823-0.7625 ( 687 PWs) bands (ev): -2.7446 -2.7446 0.9818 0.9818 3.9661 3.9661 5.2495 5.2495 9.5611 9.5611 13.9337 13.9337 14.4274 14.4274 17.5519 17.5519 18.4839 18.4839 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 k = 0.3333-0.0823-0.6214 ( 684 PWs) bands (ev): -1.7158 -1.7158 -0.4688 -0.4688 3.5101 3.5101 5.9207 5.9207 9.7084 9.7084 13.7161 13.7161 16.1258 16.1258 16.6010 16.6010 17.5908 17.5908 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 k = 0.3333-0.0823-0.4803 ( 687 PWs) bands (ev): -2.5780 -2.5780 0.2764 0.2764 3.6473 3.6473 7.1116 7.1116 9.6161 9.6161 13.4739 13.4739 14.8444 14.8444 16.6625 16.6625 18.2590 18.2590 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 k = 0.3333-0.0823-0.3392 ( 681 PWs) bands (ev): -3.7223 -3.7223 1.4061 1.4061 4.6155 4.6155 8.6743 8.6743 8.9165 8.9165 13.8670 13.8670 14.2408 14.2408 15.1890 15.1890 16.6273 16.6273 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 k = 0.3333 0.0498-0.2477 ( 685 PWs) bands (ev): -4.3857 -4.3857 3.0515 3.0515 5.3480 5.3480 6.7589 6.7589 9.2144 9.2144 12.2133 12.2133 15.5654 15.5654 17.0148 17.0148 17.1771 17.1771 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 k = 0.3333 0.0498-0.1066 ( 685 PWs) bands (ev): -4.9531 -4.9531 4.0962 4.0962 5.6589 5.6589 6.7564 6.7564 11.1632 11.1632 12.9442 12.9442 13.5964 13.5964 15.2702 15.2702 17.4236 17.4236 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 k = 0.3333 0.0498 0.0345 ( 674 PWs) bands (ev): -5.1266 -5.1266 3.8487 3.8487 6.0832 6.0832 7.6735 7.6735 12.0118 12.0118 12.4185 12.4185 13.0197 13.0197 14.3229 14.3229 17.4103 17.4103 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.0498 0.1756 ( 676 PWs) bands (ev): -4.9063 -4.9063 3.2634 3.2634 6.6182 6.6182 6.8801 6.8801 10.9673 10.9673 12.8194 12.8194 13.2725 13.2725 14.5488 14.5488 17.7762 17.7762 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 k = 0.3333 0.0498 0.3167 ( 682 PWs) bands (ev): -4.3096 -4.3096 2.8347 2.8347 4.8475 4.8475 6.4630 6.4630 10.9003 10.9003 12.4924 12.4924 14.4050 14.4050 15.2617 15.2617 18.3188 18.3188 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 k = 0.3333 0.0498-0.8120 ( 685 PWs) bands (ev): -3.3818 -3.3818 1.7856 1.7856 3.9324 3.9324 5.5881 5.5881 10.7777 10.7777 12.6850 12.6850 15.0950 15.0950 16.2938 16.2938 19.4761 19.4761 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 k = 0.3333 0.0498-0.6709 ( 688 PWs) bands (ev): -2.2956 -2.2956 0.1565 0.1565 4.4118 4.4118 4.8955 4.8955 10.0370 10.0370 13.0566 13.0566 15.3423 15.3423 17.3962 17.3962 19.1010 19.1010 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 k = 0.3333 0.0498-0.5298 ( 682 PWs) bands (ev): -2.3120 -2.3120 0.0269 0.0269 4.5694 4.5694 5.5444 5.5444 9.1954 9.1954 12.6618 12.6618 15.1621 15.1621 18.3281 18.3281 19.2906 19.2906 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 k = 0.3333 0.0498-0.3888 ( 680 PWs) bands (ev): -3.4510 -3.4510 1.4938 1.4938 4.6884 4.6884 7.1465 7.1465 8.1204 8.1204 12.0702 12.0702 15.9259 15.9259 17.6084 17.6084 18.3030 18.3030 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 k = 0.3333 0.1819-0.2972 ( 680 PWs) bands (ev): -3.8617 -3.8617 2.5507 2.5507 5.5571 5.5571 5.8201 5.8201 7.9818 7.9818 11.0009 11.0009 17.6702 17.6702 18.4761 18.4761 19.2864 19.2865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1819-0.1561 ( 682 PWs) bands (ev): -4.5697 -4.5697 4.0298 4.0298 5.0055 5.0055 6.1005 6.1005 9.6115 9.6115 12.1794 12.1794 15.3672 15.3672 16.1294 16.1294 18.2463 18.2463 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 k = 0.3333 0.1819-0.0150 ( 676 PWs) bands (ev): -4.9063 -4.9063 3.2634 3.2634 6.6182 6.6182 6.8801 6.8801 10.9673 10.9673 12.8194 12.8194 13.2725 13.2725 14.5488 14.5488 17.7762 17.7762 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 k = 0.3333 0.1819 0.1261 ( 670 PWs) bands (ev): -4.8625 -4.8625 2.5134 2.5134 7.5431 7.5431 7.5914 7.5914 11.4494 11.4494 11.9060 11.9060 11.9400 11.9400 14.7104 14.7104 19.3820 19.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0630 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1819 0.2672 ( 669 PWs) bands (ev): -4.4528 -4.4528 2.1286 2.1286 5.9766 5.9766 7.4557 7.4557 11.2921 11.2921 12.0146 12.0146 12.7972 12.7972 15.2869 15.2869 18.8461 18.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1819-0.8616 ( 676 PWs) bands (ev): -3.7151 -3.7151 1.9831 1.9831 3.9391 3.9391 6.6902 6.6902 10.1367 10.1367 13.2890 13.2890 14.4406 14.4406 16.1429 16.1429 18.9535 18.9535 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 k = 0.3333 0.1819-0.7205 ( 683 PWs) bands (ev): -2.7475 -2.7475 1.0171 1.0171 3.4501 3.4501 5.9490 5.9490 9.0759 9.0759 13.9134 13.9134 14.8350 14.8350 18.1966 18.1966 19.8454 19.8455 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 k = 0.3333 0.1819-0.5794 ( 683 PWs) bands (ev): -2.0800 -2.0800 -0.0060 -0.0060 4.3969 4.3969 5.4774 5.4774 8.1960 8.1960 12.3505 12.3505 16.2330 16.2330 19.2413 19.2413 20.1041 20.1042 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 k = 0.3333 0.1819-0.4383 ( 680 PWs) bands (ev): -2.8542 -2.8542 0.8816 0.8816 5.3424 5.3424 5.8472 5.8472 7.3406 7.3406 11.1136 11.1136 17.5210 17.5210 19.2998 19.2998 19.8200 19.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3140-0.3467 ( 685 PWs) bands (ev): -2.9949 -2.9949 1.4269 1.4269 4.2180 4.2180 6.3206 6.3206 7.4568 7.4568 11.6134 11.6134 17.6484 17.6484 18.1394 18.1394 19.5178 19.5178 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 k = 0.3333 0.3140-0.2056 ( 690 PWs) bands (ev): -3.8133 -3.8133 2.7527 2.7527 4.4967 4.4967 5.4301 5.4301 9.3717 9.3717 12.4025 12.4025 15.0753 15.0753 17.7252 17.7252 19.0939 19.0939 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 k = 0.3333 0.3140-0.0645 ( 682 PWs) bands (ev): -4.3096 -4.3096 2.8347 2.8347 4.8475 4.8475 6.4630 6.4630 10.9003 10.9003 12.4924 12.4924 14.4050 14.4050 15.2617 15.2617 18.3188 18.3189 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 k = 0.3333 0.3140 0.0766 ( 669 PWs) bands (ev): -4.4528 -4.4528 2.1286 2.1286 5.9766 5.9766 7.4557 7.4557 11.2921 11.2921 12.0146 12.0146 12.7972 12.7972 15.2869 15.2869 18.8461 18.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3140 0.2176 ( 671 PWs) bands (ev): -4.2531 -4.2531 1.7204 1.7204 6.3569 6.3569 6.9421 6.9421 10.6368 10.6368 12.5481 12.5481 12.7327 12.7327 15.3720 15.3720 18.4866 18.4866 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 k = 0.3333 0.3140-0.9111 ( 675 PWs) bands (ev): -3.7432 -3.7432 1.7184 1.7184 4.6939 4.6939 6.1836 6.1836 10.8918 10.8918 12.0025 12.0025 14.8320 14.8320 15.7466 15.7466 19.0076 19.0076 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 k = 0.3333 0.3140-0.7700 ( 681 PWs) bands (ev): -2.9828 -2.9828 1.7252 1.7252 3.2760 3.2760 5.1669 5.1669 10.3071 10.3071 13.0504 13.0504 15.2132 15.2132 16.6643 16.6643 20.1458 20.1458 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 k = 0.3333 0.3140-0.6289 ( 684 PWs) bands (ev): -2.1396 -2.1396 0.5818 0.5818 3.7496 3.7496 4.5741 4.5741 9.2459 9.2459 12.8346 12.8346 15.5735 15.5735 18.2706 18.2706 20.8986 20.8987 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 k = 0.3333 0.3140-0.4878 ( 686 PWs) bands (ev): -2.0781 -2.0781 0.2816 0.2816 4.0411 4.0411 5.5098 5.5098 7.9285 7.9285 11.7789 11.7789 16.8439 16.8439 20.1162 20.1162 20.4521 20.4521 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 k = 0.3333-0.7429 0.0495 ( 686 PWs) bands (ev): -1.8898 -1.8898 0.1118 0.1118 3.0838 3.0838 6.9253 6.9253 7.4432 7.4432 13.6313 13.6313 16.6875 16.6875 17.1080 17.1080 19.0617 19.0617 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 k = 0.3333-0.7429 0.1906 ( 687 PWs) bands (ev): -2.7446 -2.7446 0.9818 0.9818 3.9661 3.9661 5.2495 5.2495 9.5611 9.5611 13.9337 13.9337 14.4274 14.4274 17.5519 17.5519 18.4839 18.4839 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 k = 0.3333-0.7429 0.3317 ( 685 PWs) bands (ev): -3.3818 -3.3818 1.7856 1.7856 3.9324 3.9324 5.5881 5.5881 10.7777 10.7777 12.6850 12.6850 15.0950 15.0950 16.2938 16.2938 19.4761 19.4761 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 k = 0.3333-0.7429 0.4728 ( 676 PWs) bands (ev): -3.7151 -3.7151 1.9831 1.9831 3.9391 3.9391 6.6902 6.6902 10.1367 10.1367 13.2890 13.2890 14.4406 14.4406 16.1429 16.1429 18.9535 18.9535 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 k = 0.3333-0.7429 0.6139 ( 675 PWs) bands (ev): -3.7432 -3.7432 1.7184 1.7184 4.6939 4.6939 6.1836 6.1836 10.8918 10.8918 12.0025 12.0025 14.8320 14.8320 15.7466 15.7466 19.0076 19.0076 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 k = 0.3333-0.7429-0.5148 ( 674 PWs) bands (ev): -3.4889 -3.4889 1.7099 1.7099 4.0040 4.0040 6.3039 6.3039 9.5655 9.5655 13.8093 13.8093 14.1034 14.1034 16.4947 16.4947 19.1107 19.1108 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 k = 0.3333-0.7429-0.3737 ( 681 PWs) bands (ev): -2.9828 -2.9828 1.7252 1.7252 3.2760 3.2760 5.1669 5.1669 10.3071 10.3071 13.0504 13.0504 15.2132 15.2132 16.6643 16.6643 20.1458 20.1458 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 k = 0.3333-0.7429-0.2327 ( 688 PWs) bands (ev): -2.2700 -2.2700 0.9078 0.9078 3.6730 3.6730 4.0392 4.0392 10.4492 10.4492 13.4986 13.4986 14.9228 14.9228 16.4978 16.4978 20.7650 20.7650 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 k = 0.3333-0.7429-0.0916 ( 690 PWs) bands (ev): -1.5525 -1.5525 -0.0797 -0.0797 2.9926 2.9926 5.4921 5.4921 8.8394 8.8394 13.7979 13.7979 15.4966 15.4966 17.9235 17.9235 19.3209 19.3209 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 k = 0.3333-0.6107-0.0000 ( 684 PWs) bands (ev): -1.3405 -1.3405 -0.7663 -0.7663 2.9228 2.9228 7.7114 7.7114 7.8636 7.8636 15.3163 15.3163 16.0226 16.0226 16.3888 16.3888 17.8557 17.8557 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 k = 0.3333-0.6107 0.1411 ( 684 PWs) bands (ev): -1.7158 -1.7158 -0.4688 -0.4688 3.5101 3.5101 5.9207 5.9207 9.7084 9.7084 13.7161 13.7161 16.1258 16.1258 16.6010 16.6010 17.5908 17.5908 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 k = 0.3333-0.6107 0.2822 ( 688 PWs) bands (ev): -2.2956 -2.2956 0.1565 0.1565 4.4118 4.4118 4.8955 4.8955 10.0370 10.0370 13.0566 13.0566 15.3423 15.3423 17.3961 17.3962 19.1010 19.1010 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 k = 0.3333-0.6107 0.4233 ( 683 PWs) bands (ev): -2.7475 -2.7475 1.0171 1.0171 3.4501 3.4501 5.9490 5.9490 9.0759 9.0759 13.9134 13.9134 14.8350 14.8350 18.1966 18.1966 19.8455 19.8460 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 k = 0.3333-0.6107 0.5644 ( 681 PWs) bands (ev): -2.9828 -2.9828 1.7252 1.7252 3.2760 3.2760 5.1669 5.1669 10.3071 10.3071 13.0504 13.0504 15.2132 15.2132 16.6643 16.6643 20.1458 20.1458 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 k = 0.3333-0.6107-0.5644 ( 681 PWs) bands (ev): -2.9828 -2.9828 1.7252 1.7252 3.2760 3.2760 5.1669 5.1669 10.3071 10.3071 13.0504 13.0504 15.2132 15.2132 16.6643 16.6643 20.1458 20.1458 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 k = 0.3333-0.6107-0.4233 ( 683 PWs) bands (ev): -2.7475 -2.7475 1.0171 1.0171 3.4501 3.4501 5.9490 5.9490 9.0759 9.0759 13.9134 13.9134 14.8350 14.8350 18.1966 18.1966 19.8453 19.8458 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 k = 0.3333-0.6107-0.2822 ( 688 PWs) bands (ev): -2.2956 -2.2956 0.1565 0.1565 4.4118 4.4118 4.8955 4.8955 10.0370 10.0370 13.0566 13.0566 15.3423 15.3423 17.3961 17.3961 19.1010 19.1010 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 k = 0.3333-0.6107-0.1411 ( 684 PWs) bands (ev): -1.7158 -1.7158 -0.4688 -0.4688 3.5101 3.5101 5.9207 5.9207 9.7084 9.7084 13.7161 13.7161 16.1258 16.1258 16.6010 16.6010 17.5908 17.5908 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 k = 0.3333-0.4786-0.0495 ( 694 PWs) bands (ev): -2.6225 -2.6225 0.0013 0.0013 3.9082 3.9082 8.3530 8.3530 8.9943 8.9943 13.6745 13.6745 14.5675 14.5675 16.1530 16.1530 17.8857 17.8857 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 k = 0.3333-0.4786 0.0916 ( 687 PWs) bands (ev): -2.5780 -2.5780 0.2764 0.2764 3.6473 3.6473 7.1116 7.1116 9.6161 9.6161 13.4739 13.4739 14.8444 14.8444 16.6625 16.6625 18.2590 18.2590 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 k = 0.3333-0.4786 0.2327 ( 682 PWs) bands (ev): -2.3120 -2.3120 0.0269 0.0269 4.5694 4.5694 5.5444 5.5444 9.1954 9.1954 12.6618 12.6618 15.1621 15.1621 18.3281 18.3281 19.2906 19.2906 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 k = 0.3333-0.4786 0.3737 ( 683 PWs) bands (ev): -2.0800 -2.0800 -0.0060 -0.0060 4.3969 4.3969 5.4774 5.4774 8.1960 8.1960 12.3505 12.3505 16.2330 16.2330 19.2413 19.2413 20.1041 20.1041 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 k = 0.3333-0.4786 0.5148 ( 684 PWs) bands (ev): -2.1396 -2.1396 0.5818 0.5818 3.7496 3.7496 4.5741 4.5741 9.2459 9.2459 12.8346 12.8346 15.5735 15.5735 18.2706 18.2706 20.8986 20.8987 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 k = 0.3333-0.4786-0.6139 ( 688 PWs) bands (ev): -2.2700 -2.2700 0.9078 0.9078 3.6730 3.6730 4.0392 4.0392 10.4492 10.4492 13.4986 13.4986 14.9228 14.9228 16.4978 16.4978 20.7650 20.7650 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 k = 0.3333-0.4786-0.4728 ( 688 PWs) bands (ev): -2.2956 -2.2956 0.1565 0.1565 4.4118 4.4118 4.8955 4.8955 10.0370 10.0370 13.0566 13.0566 15.3423 15.3423 17.3961 17.3961 19.1010 19.1010 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 k = 0.3333-0.4786-0.3317 ( 683 PWs) bands (ev): -2.2795 -2.2795 -0.5262 -0.5262 5.3721 5.3721 5.9436 5.9436 9.1735 9.1735 13.2857 13.2857 14.6212 14.6212 17.2065 17.2065 18.5576 18.5577 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 k = 0.3333-0.4786-0.1906 ( 685 PWs) bands (ev): -2.4423 -2.4423 -0.5048 -0.5048 5.0697 5.0697 6.7541 6.7541 10.0928 10.0928 12.4528 12.4528 14.9675 14.9675 15.6361 15.6361 18.7515 18.7515 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 k = 0.3333-0.3465-0.0991 ( 686 PWs) bands (ev): -3.6282 -3.6282 0.6354 0.6354 5.5724 5.5724 8.7629 8.7629 10.3239 10.3239 12.3927 12.3927 13.2359 13.2359 14.7754 14.7754 18.0569 18.0570 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 k = 0.3333-0.3465 0.0420 ( 681 PWs) bands (ev): -3.7223 -3.7223 1.4061 1.4061 4.6155 4.6155 8.6743 8.6743 8.9165 8.9165 13.8670 13.8670 14.2408 14.2408 15.1890 15.1890 16.6273 16.6273 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 k = 0.3333-0.3465 0.1831 ( 680 PWs) bands (ev): -3.4510 -3.4510 1.4938 1.4938 4.6884 4.6884 7.1465 7.1465 8.1204 8.1204 12.0702 12.0702 15.9259 15.9259 17.6084 17.6084 18.3030 18.3030 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 k = 0.3333-0.3465 0.3242 ( 680 PWs) bands (ev): -2.8542 -2.8542 0.8816 0.8816 5.3424 5.3424 5.8472 5.8472 7.3406 7.3406 11.1136 11.1136 17.5210 17.5210 19.2998 19.2998 19.8200 19.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3465 0.4653 ( 686 PWs) bands (ev): -2.0781 -2.0781 0.2816 0.2816 4.0411 4.0411 5.5098 5.5098 7.9285 7.9285 11.7789 11.7789 16.8439 16.8439 20.1162 20.1162 20.4521 20.4521 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 k = 0.3333-0.3465-0.6634 ( 690 PWs) bands (ev): -1.5525 -1.5525 -0.0797 -0.0797 2.9926 2.9926 5.4921 5.4921 8.8394 8.8394 13.7979 13.7979 15.4966 15.4966 17.9235 17.9235 19.3209 19.3209 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 k = 0.3333-0.3465-0.5223 ( 684 PWs) bands (ev): -1.7158 -1.7158 -0.4688 -0.4688 3.5101 3.5101 5.9207 5.9207 9.7084 9.7084 13.7161 13.7161 16.1258 16.1258 16.6010 16.6010 17.5908 17.5908 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 k = 0.3333-0.3465-0.3812 ( 685 PWs) bands (ev): -2.4423 -2.4423 -0.5048 -0.5048 5.0697 5.0697 6.7541 6.7541 10.0928 10.0928 12.4528 12.4528 14.9675 14.9675 15.6361 15.6361 18.7515 18.7515 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 k = 0.3333-0.3465-0.2402 ( 683 PWs) bands (ev): -3.1768 -3.1768 -0.0880 -0.0880 6.2470 6.2470 7.7959 7.7959 9.8587 9.8587 12.6358 12.6358 13.9740 13.9740 14.0036 14.0036 18.5987 18.5988 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 k = 0.4444-0.2859-0.1981 ( 691 PWs) bands (ev): -2.9780 -2.9780 -0.5912 -0.5912 6.5445 6.5445 8.2772 8.2772 11.2853 11.2853 11.8573 11.8573 12.7296 12.7296 13.1955 13.1955 20.4492 20.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2859-0.0570 ( 686 PWs) bands (ev): -3.3077 -3.3077 0.2032 0.2032 5.7272 5.7272 7.7882 7.7882 10.3563 10.3563 12.5465 12.5465 13.9098 13.9098 14.7143 14.7143 17.6637 17.6637 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 k = 0.4444-0.2859 0.0841 ( 684 PWs) bands (ev): -3.3141 -3.3141 1.1604 1.1604 4.4523 4.4523 7.0278 7.0278 8.7343 8.7343 13.9761 13.9761 14.9739 14.9739 15.9228 15.9228 17.4514 17.4514 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 k = 0.4444-0.2859 0.2251 ( 685 PWs) bands (ev): -2.9949 -2.9949 1.4269 1.4269 4.2180 4.2180 6.3206 6.3206 7.4568 7.4568 11.6134 11.6134 17.6484 17.6484 18.1394 18.1394 19.5178 19.5178 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 k = 0.4444-0.2859 0.3662 ( 684 PWs) bands (ev): -2.4385 -2.4385 0.7501 0.7501 5.1363 5.1363 5.4075 5.4075 6.7477 6.7477 10.5541 10.5541 18.9638 18.9638 20.7010 20.7010 21.0048 21.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.2859-0.7625 ( 692 PWs) bands (ev): -1.9421 -1.9421 0.2807 0.2807 3.8126 3.8126 6.3263 6.3263 6.7168 6.7168 11.3918 11.3918 18.5994 18.5994 18.9947 18.9947 20.9441 20.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8227 0.8227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.2859-0.6214 ( 686 PWs) bands (ev): -1.8898 -1.8898 0.1118 0.1118 3.0838 3.0838 6.9253 6.9253 7.4432 7.4432 13.6313 13.6313 16.6875 16.6875 17.1080 17.1080 19.0617 19.0617 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 k = 0.4444-0.2859-0.4803 ( 690 PWs) bands (ev): -2.0705 -2.0705 -0.5514 -0.5514 3.9442 3.9442 7.5458 7.5458 8.6820 8.6820 14.2714 14.2714 15.0394 15.0394 16.3470 16.3470 17.3329 17.3329 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 k = 0.4444-0.2859-0.3392 ( 689 PWs) bands (ev): -2.4488 -2.4488 -0.9330 -0.9330 5.5135 5.5135 8.2071 8.2071 10.2438 10.2438 12.2958 12.2958 13.2664 13.2664 14.8175 14.8175 19.7390 19.7390 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 k = 0.4444-0.1538-0.2477 ( 686 PWs) bands (ev): -3.3077 -3.3077 0.2032 0.2032 5.7272 5.7272 7.7882 7.7882 10.3563 10.3563 12.5465 12.5465 13.9098 13.9098 14.7143 14.7143 17.6637 17.6637 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 k = 0.4444-0.1538-0.1066 ( 680 PWs) bands (ev): -3.8462 -3.8462 1.0052 1.0052 6.4991 6.4991 6.7809 6.7809 11.1133 11.1133 12.6125 12.6125 13.3441 13.3441 15.4287 15.4287 18.0710 18.0710 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 k = 0.4444-0.1538 0.0345 ( 679 PWs) bands (ev): -4.0145 -4.0145 2.0059 2.0059 5.4311 5.4311 6.1414 6.1414 10.8438 10.8438 12.7999 12.7999 14.3483 14.3483 16.1449 16.1449 17.3872 17.3872 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 k = 0.4444-0.1538 0.1756 ( 690 PWs) bands (ev): -3.8133 -3.8133 2.7527 2.7527 4.4967 4.4967 5.4301 5.4301 9.3717 9.3717 12.4025 12.4025 15.0753 15.0753 17.7252 17.7252 19.0939 19.0939 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 k = 0.4444-0.1538 0.3167 ( 685 PWs) bands (ev): -3.2704 -3.2704 2.1767 2.1767 4.1780 4.1780 5.4481 5.4481 8.0875 8.0875 11.4371 11.4371 16.9270 16.9270 18.9949 18.9949 20.0654 20.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1426 0.1426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1538-0.8120 ( 688 PWs) bands (ev): -2.4590 -2.4590 1.0589 1.0589 3.8540 3.8540 4.9921 4.9921 8.3167 8.3167 11.8949 11.8949 16.6638 16.6638 19.3194 19.3194 20.3600 20.3600 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 k = 0.4444-0.1538-0.6709 ( 690 PWs) bands (ev): -1.5525 -1.5525 -0.0797 -0.0797 2.9926 2.9926 5.4921 5.4921 8.8394 8.8394 13.7979 13.7979 15.4966 15.4966 17.9235 17.9235 19.3209 19.3209 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 k = 0.4444-0.1538-0.5298 ( 695 PWs) bands (ev): -1.2993 -1.2993 -0.8314 -0.8314 3.0521 3.0521 6.6462 6.6462 9.1668 9.1668 13.9778 13.9778 16.5005 16.5005 16.8751 16.8751 17.7073 17.7073 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 k = 0.4444-0.1538-0.3888 ( 693 PWs) bands (ev): -2.4285 -2.4285 -0.3565 -0.3565 4.1665 4.1665 8.3020 8.3020 8.8987 8.8987 13.2208 13.2208 14.8374 14.8374 16.2497 16.2497 17.6696 17.6696 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 k = 0.4444-0.0217-0.2972 ( 684 PWs) bands (ev): -3.3141 -3.3141 1.1604 1.1604 4.4523 4.4523 7.0278 7.0278 8.7343 8.7343 13.9761 13.9761 14.9739 14.9739 15.9228 15.9228 17.4514 17.4514 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 k = 0.4444-0.0217-0.1561 ( 679 PWs) bands (ev): -4.0145 -4.0145 2.0059 2.0059 5.4311 5.4311 6.1414 6.1414 10.8438 10.8438 12.7999 12.7999 14.3483 14.3483 16.1449 16.1449 17.3872 17.3872 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 k = 0.4444-0.0217-0.0150 ( 678 PWs) bands (ev): -4.3483 -4.3483 2.7632 2.7632 4.6588 4.6588 7.0993 7.0993 11.0119 11.0119 13.0898 13.0898 13.9701 13.9701 15.5689 15.5689 17.5556 17.5556 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 k = 0.4444-0.0217 0.1261 ( 682 PWs) bands (ev): -4.3096 -4.3096 2.8347 2.8347 4.8475 4.8475 6.4630 6.4630 10.9003 10.9003 12.4924 12.4924 14.4050 14.4050 15.2617 15.2617 18.3188 18.3189 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 k = 0.4444-0.0217 0.2672 ( 680 PWs) bands (ev): -3.9150 -3.9150 2.5862 2.5862 4.3803 4.3803 6.0888 6.0888 9.3750 9.3750 13.1886 13.1886 14.5489 14.5489 16.3232 16.3232 18.7636 18.7636 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 k = 0.4444-0.0217-0.8616 ( 688 PWs) bands (ev): -3.2057 -3.2057 2.1692 2.1692 3.5008 3.5008 5.0675 5.0675 9.8000 9.8000 13.0871 13.0871 14.6182 14.6182 17.5144 17.5144 19.8753 19.8753 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 k = 0.4444-0.0217-0.7205 ( 688 PWs) bands (ev): -2.2700 -2.2700 0.9078 0.9078 3.6730 3.6730 4.0392 4.0392 10.4492 10.4492 13.4986 13.4986 14.9228 14.9228 16.4978 16.4978 20.7650 20.7650 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 k = 0.4444-0.0217-0.5794 ( 683 PWs) bands (ev): -1.5088 -1.5088 -0.2508 -0.2508 3.2369 3.2369 5.0134 5.0134 9.9717 9.9717 13.8120 13.8120 14.9380 14.9380 17.0833 17.0833 19.9276 19.9277 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 k = 0.4444-0.0217-0.4383 ( 690 PWs) bands (ev): -2.3027 -2.3027 0.2820 0.2820 3.4456 3.4456 6.6592 6.6592 8.6339 8.6339 13.9231 13.9231 14.7777 14.7777 17.7764 17.7764 18.7818 18.7818 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 k = 0.4444 0.1105-0.3467 ( 685 PWs) bands (ev): -2.9949 -2.9949 1.4269 1.4269 4.2180 4.2180 6.3206 6.3206 7.4568 7.4568 11.6134 11.6134 17.6484 17.6484 18.1394 18.1394 19.5178 19.5178 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 k = 0.4444 0.1105-0.2056 ( 690 PWs) bands (ev): -3.8133 -3.8133 2.7527 2.7527 4.4967 4.4967 5.4301 5.4301 9.3717 9.3717 12.4025 12.4025 15.0753 15.0753 17.7252 17.7252 19.0939 19.0939 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 k = 0.4444 0.1105-0.0645 ( 682 PWs) bands (ev): -4.3096 -4.3096 2.8347 2.8347 4.8475 4.8475 6.4630 6.4630 10.9003 10.9003 12.4924 12.4924 14.4050 14.4050 15.2617 15.2617 18.3188 18.3188 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 k = 0.4444 0.1105 0.0766 ( 669 PWs) bands (ev): -4.4528 -4.4528 2.1286 2.1286 5.9766 5.9766 7.4557 7.4557 11.2921 11.2921 12.0146 12.0146 12.7972 12.7972 15.2869 15.2869 18.8461 18.8461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1105 0.2176 ( 671 PWs) bands (ev): -4.2531 -4.2531 1.7204 1.7204 6.3569 6.3569 6.9421 6.9421 10.6368 10.6368 12.5481 12.5481 12.7327 12.7327 15.3720 15.3720 18.4866 18.4866 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 k = 0.4444 0.1105-0.9111 ( 675 PWs) bands (ev): -3.7432 -3.7432 1.7184 1.7184 4.6939 4.6939 6.1836 6.1836 10.8918 10.8918 12.0025 12.0025 14.8320 14.8320 15.7466 15.7466 19.0076 19.0076 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 k = 0.4444 0.1105-0.7700 ( 681 PWs) bands (ev): -2.9828 -2.9828 1.7252 1.7252 3.2760 3.2760 5.1669 5.1669 10.3071 10.3071 13.0504 13.0504 15.2132 15.2132 16.6643 16.6643 20.1458 20.1458 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 k = 0.4444 0.1105-0.6289 ( 684 PWs) bands (ev): -2.1396 -2.1396 0.5818 0.5818 3.7496 3.7496 4.5741 4.5741 9.2459 9.2459 12.8346 12.8346 15.5735 15.5735 18.2706 18.2706 20.8986 20.8988 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 k = 0.4444 0.1105-0.4878 ( 686 PWs) bands (ev): -2.0781 -2.0781 0.2816 0.2816 4.0411 4.0411 5.5098 5.5098 7.9285 7.9285 11.7789 11.7789 16.8439 16.8439 20.1162 20.1162 20.4521 20.4521 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 k = 0.4444 0.2426-0.3963 ( 684 PWs) bands (ev): -2.4385 -2.4385 0.7501 0.7501 5.1363 5.1363 5.4075 5.4075 6.7477 6.7477 10.5541 10.5541 18.9638 18.9638 20.7010 20.7010 21.0048 21.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444 0.2426-0.2552 ( 685 PWs) bands (ev): -3.2704 -3.2704 2.1767 2.1767 4.1780 4.1780 5.4481 5.4481 8.0875 8.0875 11.4371 11.4371 16.9270 16.9270 18.9949 18.9949 20.0654 20.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1426 0.1426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2426-0.1141 ( 680 PWs) bands (ev): -3.9150 -3.9150 2.5862 2.5862 4.3803 4.3803 6.0888 6.0888 9.3750 9.3750 13.1886 13.1886 14.5489 14.5489 16.3232 16.3232 18.7636 18.7636 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 k = 0.4444 0.2426 0.0270 ( 671 PWs) bands (ev): -4.2531 -4.2531 1.7204 1.7204 6.3569 6.3569 6.9421 6.9421 10.6368 10.6368 12.5481 12.5481 12.7327 12.7327 15.3720 15.3720 18.4866 18.4866 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 k = 0.4444 0.2426 0.1681 ( 664 PWs) bands (ev): -4.2784 -4.2784 1.2407 1.2407 7.5278 7.5278 7.5754 7.5754 11.3334 11.3334 11.4558 11.4558 11.4885 11.4885 14.8074 14.8074 20.5642 20.5643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0404 0.0404 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2426-0.9606 ( 666 PWs) bands (ev): -4.0131 -4.0131 1.2501 1.2501 6.1025 6.1025 7.1638 7.1638 10.7722 10.7722 12.0836 12.0836 12.7120 12.7120 15.5700 15.5700 19.4045 19.4045 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 k = 0.4444 0.2426-0.8195 ( 674 PWs) bands (ev): -3.4889 -3.4889 1.7099 1.7099 4.0040 4.0040 6.3039 6.3039 9.5655 9.5655 13.8093 13.8093 14.1034 14.1034 16.4947 16.4947 19.1107 19.1107 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 k = 0.4444 0.2426-0.6784 ( 688 PWs) bands (ev): -2.7624 -2.7624 1.5494 1.5494 3.2472 3.2472 5.5881 5.5881 8.4533 8.4533 12.6783 12.6783 15.8948 15.8948 18.7837 18.7837 20.0017 20.0017 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 k = 0.4444 0.2426-0.5373 ( 682 PWs) bands (ev): -2.1121 -2.1121 0.4137 0.4137 4.5206 4.5206 5.1845 5.1845 7.3584 7.3584 11.0565 11.0565 17.9037 17.9037 20.6980 20.6980 21.4359 21.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.8143-0.0000 ( 692 PWs) bands (ev): -1.9421 -1.9421 0.2807 0.2807 3.8126 3.8126 6.3263 6.3263 6.7168 6.7168 11.3918 11.3918 18.5994 18.5994 18.9947 18.9947 20.9441 20.9442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8227 0.8227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8143 0.1411 ( 688 PWs) bands (ev): -2.4590 -2.4590 1.0589 1.0589 3.8540 3.8540 4.9921 4.9921 8.3167 8.3167 11.8949 11.8949 16.6638 16.6638 19.3194 19.3194 20.3600 20.3600 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 k = 0.4444-0.8143 0.2822 ( 688 PWs) bands (ev): -3.2057 -3.2057 2.1692 2.1692 3.5008 3.5008 5.0675 5.0675 9.8000 9.8000 13.0871 13.0871 14.6182 14.6182 17.5144 17.5144 19.8753 19.8753 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 k = 0.4444-0.8143 0.4233 ( 675 PWs) bands (ev): -3.7432 -3.7432 1.7184 1.7184 4.6939 4.6939 6.1836 6.1836 10.8918 10.8918 12.0025 12.0025 14.8320 14.8320 15.7466 15.7466 19.0076 19.0076 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 k = 0.4444-0.8143 0.5644 ( 666 PWs) bands (ev): -4.0131 -4.0131 1.2501 1.2501 6.1025 6.1025 7.1638 7.1638 10.7722 10.7722 12.0836 12.0836 12.7120 12.7120 15.5700 15.5700 19.4045 19.4046 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 k = 0.4444-0.8143-0.5644 ( 666 PWs) bands (ev): -4.0131 -4.0131 1.2501 1.2501 6.1025 6.1025 7.1638 7.1638 10.7722 10.7722 12.0836 12.0836 12.7120 12.7120 15.5700 15.5700 19.4045 19.4045 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 k = 0.4444-0.8143-0.4233 ( 675 PWs) bands (ev): -3.7432 -3.7432 1.7184 1.7184 4.6939 4.6939 6.1836 6.1836 10.8918 10.8918 12.0025 12.0025 14.8320 14.8320 15.7466 15.7466 19.0076 19.0076 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 k = 0.4444-0.8143-0.2822 ( 688 PWs) bands (ev): -3.2057 -3.2057 2.1692 2.1692 3.5008 3.5008 5.0675 5.0675 9.8000 9.8000 13.0871 13.0871 14.6182 14.6182 17.5144 17.5144 19.8753 19.8753 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 k = 0.4444-0.8143-0.1411 ( 688 PWs) bands (ev): -2.4590 -2.4590 1.0589 1.0589 3.8540 3.8540 4.9921 4.9921 8.3167 8.3167 11.8949 11.8949 16.6638 16.6638 19.3194 19.3194 20.3600 20.3600 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 k = 0.4444-0.6822-0.0495 ( 686 PWs) bands (ev): -1.8898 -1.8898 0.1118 0.1118 3.0838 3.0838 6.9253 6.9253 7.4432 7.4432 13.6313 13.6313 16.6875 16.6875 17.1080 17.1080 19.0617 19.0617 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 k = 0.4444-0.6822 0.0916 ( 690 PWs) bands (ev): -1.5525 -1.5525 -0.0797 -0.0797 2.9926 2.9926 5.4921 5.4921 8.8394 8.8394 13.7979 13.7979 15.4966 15.4966 17.9235 17.9235 19.3209 19.3209 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 k = 0.4444-0.6822 0.2327 ( 688 PWs) bands (ev): -2.2700 -2.2700 0.9078 0.9078 3.6730 3.6730 4.0392 4.0392 10.4492 10.4492 13.4986 13.4986 14.9228 14.9228 16.4978 16.4978 20.7650 20.7650 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 k = 0.4444-0.6822 0.3737 ( 681 PWs) bands (ev): -2.9828 -2.9828 1.7252 1.7252 3.2760 3.2760 5.1669 5.1669 10.3071 10.3071 13.0504 13.0504 15.2132 15.2132 16.6643 16.6643 20.1458 20.1458 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 k = 0.4444-0.6822 0.5148 ( 674 PWs) bands (ev): -3.4889 -3.4889 1.7099 1.7099 4.0040 4.0040 6.3039 6.3039 9.5655 9.5655 13.8093 13.8093 14.1034 14.1034 16.4947 16.4947 19.1107 19.1107 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 k = 0.4444-0.6822-0.6139 ( 675 PWs) bands (ev): -3.7432 -3.7432 1.7184 1.7184 4.6939 4.6939 6.1836 6.1836 10.8918 10.8918 12.0025 12.0025 14.8320 14.8320 15.7466 15.7466 19.0076 19.0076 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 k = 0.4444-0.6822-0.4728 ( 676 PWs) bands (ev): -3.7151 -3.7151 1.9831 1.9831 3.9391 3.9391 6.6902 6.6902 10.1367 10.1367 13.2890 13.2890 14.4406 14.4406 16.1429 16.1430 18.9535 18.9535 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 k = 0.4444-0.6822-0.3317 ( 685 PWs) bands (ev): -3.3818 -3.3818 1.7856 1.7856 3.9324 3.9324 5.5881 5.5881 10.7777 10.7777 12.6850 12.6850 15.0950 15.0950 16.2938 16.2938 19.4761 19.4761 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 k = 0.4444-0.6822-0.1906 ( 687 PWs) bands (ev): -2.7446 -2.7446 0.9818 0.9818 3.9661 3.9661 5.2495 5.2495 9.5611 9.5611 13.9337 13.9337 14.4274 14.4274 17.5519 17.5519 18.4839 18.4839 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 k = 0.4444-0.5501-0.0991 ( 690 PWs) bands (ev): -2.0705 -2.0705 -0.5514 -0.5514 3.9442 3.9442 7.5458 7.5458 8.6820 8.6820 14.2714 14.2714 15.0394 15.0394 16.3470 16.3470 17.3329 17.3329 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 k = 0.4444-0.5501 0.0420 ( 695 PWs) bands (ev): -1.2993 -1.2993 -0.8314 -0.8314 3.0521 3.0521 6.6462 6.6462 9.1668 9.1668 13.9778 13.9778 16.5005 16.5005 16.8751 16.8751 17.7073 17.7073 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 k = 0.4444-0.5501 0.1831 ( 683 PWs) bands (ev): -1.5088 -1.5088 -0.2508 -0.2508 3.2369 3.2369 5.0134 5.0134 9.9717 9.9717 13.8120 13.8120 14.9380 14.9380 17.0833 17.0833 19.9276 19.9277 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 k = 0.4444-0.5501 0.3242 ( 684 PWs) bands (ev): -2.1396 -2.1396 0.5818 0.5818 3.7496 3.7496 4.5741 4.5741 9.2459 9.2459 12.8346 12.8346 15.5735 15.5735 18.2706 18.2706 20.8986 20.8986 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 k = 0.4444-0.5501 0.4653 ( 688 PWs) bands (ev): -2.7624 -2.7624 1.5494 1.5494 3.2472 3.2472 5.5881 5.5881 8.4533 8.4533 12.6783 12.6783 15.8948 15.8948 18.7837 18.7837 20.0017 20.0018 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 k = 0.4444-0.5501-0.6634 ( 688 PWs) bands (ev): -3.2057 -3.2057 2.1692 2.1692 3.5008 3.5008 5.0675 5.0675 9.8000 9.8000 13.0871 13.0871 14.6182 14.6182 17.5144 17.5144 19.8753 19.8753 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 k = 0.4444-0.5501-0.5223 ( 685 PWs) bands (ev): -3.3818 -3.3818 1.7856 1.7856 3.9324 3.9324 5.5881 5.5881 10.7777 10.7777 12.6850 12.6850 15.0950 15.0950 16.2938 16.2938 19.4761 19.4761 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 k = 0.4444-0.5501-0.3812 ( 676 PWs) bands (ev): -3.2473 -3.2473 0.8528 0.8528 4.6696 4.6696 6.4243 6.4243 9.9808 9.9808 13.8474 13.8474 13.8807 13.8807 17.8281 17.8281 18.0417 18.0417 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 k = 0.4444-0.5501-0.2402 ( 688 PWs) bands (ev): -2.7951 -2.7951 0.0165 0.0165 5.3383 5.3383 6.0005 6.0005 10.4856 10.4856 12.4309 12.4309 15.2322 15.2322 16.3352 16.3352 17.3866 17.3866 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 k = 0.4444-0.4180-0.1486 ( 689 PWs) bands (ev): -2.4488 -2.4488 -0.9330 -0.9330 5.5135 5.5135 8.2071 8.2071 10.2438 10.2438 12.2958 12.2958 13.2664 13.2664 14.8175 14.8175 19.7390 19.7390 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 k = 0.4444-0.4180-0.0075 ( 693 PWs) bands (ev): -2.4285 -2.4285 -0.3565 -0.3565 4.1665 4.1665 8.3020 8.3020 8.8987 8.8987 13.2208 13.2208 14.8374 14.8374 16.2497 16.2497 17.6696 17.6696 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 k = 0.4444-0.4180 0.1336 ( 690 PWs) bands (ev): -2.3027 -2.3027 0.2820 0.2820 3.4456 3.4456 6.6592 6.6592 8.6339 8.6339 13.9231 13.9231 14.7777 14.7777 17.7764 17.7764 18.7818 18.7818 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 k = 0.4444-0.4180 0.2747 ( 686 PWs) bands (ev): -2.0781 -2.0781 0.2816 0.2816 4.0411 4.0411 5.5098 5.5098 7.9285 7.9285 11.7789 11.7789 16.8439 16.8439 20.1162 20.1162 20.4521 20.4521 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 k = 0.4444-0.4180 0.4158 ( 682 PWs) bands (ev): -2.1121 -2.1121 0.4137 0.4137 4.5206 4.5206 5.1845 5.1845 7.3584 7.3584 11.0565 11.0565 17.9037 17.9037 20.6980 20.6980 21.4359 21.4359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4444-0.4180-0.7130 ( 688 PWs) bands (ev): -2.4590 -2.4590 1.0589 1.0589 3.8540 3.8540 4.9921 4.9921 8.3167 8.3167 11.8949 11.8949 16.6638 16.6638 19.3194 19.3194 20.3600 20.3600 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 k = 0.4444-0.4180-0.5719 ( 687 PWs) bands (ev): -2.7446 -2.7446 0.9818 0.9818 3.9661 3.9661 5.2495 5.2495 9.5611 9.5611 13.9337 13.9337 14.4274 14.4274 17.5519 17.5519 18.4839 18.4839 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 k = 0.4444-0.4180-0.4308 ( 688 PWs) bands (ev): -2.7951 -2.7951 0.0165 0.0165 5.3383 5.3383 6.0005 6.0005 10.4856 10.4856 12.4309 12.4309 15.2322 15.2322 16.3352 16.3352 17.3866 17.3866 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 k = 0.4444-0.4180-0.2897 ( 681 PWs) bands (ev): -2.6199 -2.6199 -0.7767 -0.7767 6.4005 6.4005 6.9708 6.9708 10.3682 10.3682 12.6645 12.6645 13.4684 13.4684 14.4837 14.4837 19.6433 19.6433 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 the Fermi energy is 11.4127 ev ! total energy = -28.03953580 Ry Harris-Foulkes estimate = -28.03953580 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.71585198 Ry hartree contribution = 1.26006455 Ry xc contribution = -8.96299018 Ry ewald contribution = -30.05244520 Ry smearing contrib. (-TS) = -0.00001696 Ry convergence has been achieved in 6 iterations Writing output data file P.save init_run : 1.54s CPU 1.66s WALL ( 1 calls) electrons : 42.72s CPU 44.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.52s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 34.31s CPU 36.05s WALL ( 7 calls) sum_band : 8.27s CPU 8.42s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.00s WALL ( 7 calls) newd : 0.14s CPU 0.14s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 5475 calls) cegterg : 32.93s CPU 34.14s WALL ( 2555 calls) Called by sum_band: sum_band:bec : 4.94s CPU 4.96s WALL ( 2555 calls) addusdens : 0.02s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 17.75s CPU 18.28s WALL ( 9045 calls) s_psi : 0.90s CPU 1.00s WALL ( 9045 calls) g_psi : 0.02s CPU 0.02s WALL ( 6125 calls) cdiaghg : 13.16s CPU 13.64s WALL ( 8315 calls) cegterg:over : 0.80s CPU 0.75s WALL ( 6125 calls) cegterg:upda : 0.52s CPU 0.59s WALL ( 6125 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 2555 calls) cdiaghg:chol : 0.74s CPU 0.80s WALL ( 8315 calls) cdiaghg:inve : 0.16s CPU 0.19s WALL ( 8315 calls) cdiaghg:para : 1.03s CPU 1.06s WALL ( 16630 calls) Called by h_psi: h_psi:vloc : 15.60s CPU 15.90s WALL ( 9045 calls) h_psi:vnl : 2.12s CPU 2.35s WALL ( 9045 calls) add_vuspsi : 1.20s CPU 1.35s WALL ( 9045 calls) General routines calbec : 1.20s CPU 1.28s WALL ( 11600 calls) fft : 0.02s CPU 0.01s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 17.72s CPU 18.09s WALL ( 578172 calls) interpolate : 0.00s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 10.35s CPU 10.39s WALL ( 578439 calls) PWSCF : 48.64s CPU 58.00s WALL This run was terminated on: 21: 2:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=