Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 17 5 364 277 50 Max 23 18 6 366 286 54 Sum 765 635 209 13133 10149 1881 bravais-lattice index = 14 lattice parameter (alat) = 8.8633 a.u. unit-cell volume = 415.1830 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 8.863312 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.597536 celldm(5)= 0.597536 celldm(6)= 0.597536 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.597536 0.801842 0.000000 ) a(3) = ( 0.597536 0.299918 0.743640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.745204 -0.502980 ) b(2) = ( 0.000000 1.247128 -0.502980 ) b(3) = ( 0.000000 0.000000 1.344737 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1921053), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3842106), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5763159), wk = 0.0058309 k( 5) = ( 0.0000000 0.1781612 -0.0718543), wk = 0.0058309 k( 6) = ( 0.0000000 0.1781612 0.1202510), wk = 0.0058309 k( 7) = ( 0.0000000 0.1781612 0.3123563), wk = 0.0058309 k( 8) = ( 0.0000000 0.1781612 0.5044616), wk = 0.0058309 k( 9) = ( 0.0000000 0.1781612 -0.6481702), wk = 0.0058309 k( 10) = ( 0.0000000 0.1781612 -0.4560649), wk = 0.0058309 k( 11) = ( 0.0000000 0.1781612 -0.2639596), wk = 0.0058309 k( 12) = ( 0.0000000 0.3563224 -0.1437086), wk = 0.0058309 k( 13) = ( 0.0000000 0.3563224 0.0483967), wk = 0.0058309 k( 14) = ( 0.0000000 0.3563224 0.2405020), wk = 0.0058309 k( 15) = ( 0.0000000 0.3563224 0.4326073), wk = 0.0058309 k( 16) = ( 0.0000000 0.3563224 -0.7200245), wk = 0.0058309 k( 17) = ( 0.0000000 0.3563224 -0.5279192), wk = 0.0058309 k( 18) = ( 0.0000000 0.3563224 -0.3358139), wk = 0.0058309 k( 19) = ( 0.0000000 0.5344835 -0.2155629), wk = 0.0058309 k( 20) = ( 0.0000000 0.5344835 -0.0234576), wk = 0.0058309 k( 21) = ( 0.0000000 0.5344835 0.1686477), wk = 0.0058309 k( 22) = ( 0.0000000 0.5344835 0.3607530), wk = 0.0058309 k( 23) = ( 0.0000000 0.5344835 -0.7918788), wk = 0.0058309 k( 24) = ( 0.0000000 0.5344835 -0.5997735), wk = 0.0058309 k( 25) = ( 0.0000000 0.5344835 -0.4076682), wk = 0.0058309 k( 26) = ( 0.1428571 -0.1064577 -0.0718543), wk = 0.0058309 k( 27) = ( 0.1428571 -0.1064577 0.1202510), wk = 0.0058309 k( 28) = ( 0.1428571 -0.1064577 0.3123563), wk = 0.0058309 k( 29) = ( 0.1428571 -0.1064577 0.5044616), wk = 0.0058309 k( 30) = ( 0.1428571 -0.1064577 -0.6481702), wk = 0.0058309 k( 31) = ( 0.1428571 -0.1064577 -0.4560649), wk = 0.0058309 k( 32) = ( 0.1428571 -0.1064577 -0.2639596), wk = 0.0058309 k( 33) = ( 0.1428571 0.0717035 -0.1437086), wk = 0.0058309 k( 34) = ( 0.1428571 0.0717035 0.0483967), wk = 0.0058309 k( 35) = ( 0.1428571 0.0717035 0.2405020), wk = 0.0058309 k( 36) = ( 0.1428571 0.0717035 0.4326073), wk = 0.0058309 k( 37) = ( 0.1428571 0.0717035 -0.7200245), wk = 0.0058309 k( 38) = ( 0.1428571 0.0717035 -0.5279192), wk = 0.0058309 k( 39) = ( 0.1428571 0.0717035 -0.3358139), wk = 0.0058309 k( 40) = ( 0.1428571 0.2498647 -0.2155629), wk = 0.0058309 k( 41) = ( 0.1428571 0.2498647 -0.0234576), wk = 0.0058309 k( 42) = ( 0.1428571 0.2498647 0.1686477), wk = 0.0058309 k( 43) = ( 0.1428571 0.2498647 0.3607530), wk = 0.0058309 k( 44) = ( 0.1428571 0.2498647 -0.7918788), wk = 0.0058309 k( 45) = ( 0.1428571 0.2498647 -0.5997735), wk = 0.0058309 k( 46) = ( 0.1428571 0.2498647 -0.4076682), wk = 0.0058309 k( 47) = ( 0.1428571 0.4280258 -0.2874172), wk = 0.0058309 k( 48) = ( 0.1428571 0.4280258 -0.0953119), wk = 0.0058309 k( 49) = ( 0.1428571 0.4280258 0.0967934), wk = 0.0058309 k( 50) = ( 0.1428571 0.4280258 0.2888987), wk = 0.0058309 k( 51) = ( 0.1428571 0.4280258 -0.8637331), wk = 0.0058309 k( 52) = ( 0.1428571 0.4280258 -0.6716278), wk = 0.0058309 k( 53) = ( 0.1428571 0.4280258 -0.4795225), wk = 0.0058309 k( 54) = ( 0.1428571 -0.6409413 0.1437086), wk = 0.0058309 k( 55) = ( 0.1428571 -0.6409413 0.3358139), wk = 0.0058309 k( 56) = ( 0.1428571 -0.6409413 0.5279192), wk = 0.0058309 k( 57) = ( 0.1428571 -0.6409413 0.7200245), wk = 0.0058309 k( 58) = ( 0.1428571 -0.6409413 -0.4326073), wk = 0.0058309 k( 59) = ( 0.1428571 -0.6409413 -0.2405020), wk = 0.0058309 k( 60) = ( 0.1428571 -0.6409413 -0.0483967), wk = 0.0058309 k( 61) = ( 0.1428571 -0.4627801 0.0718543), wk = 0.0058309 k( 62) = ( 0.1428571 -0.4627801 0.2639596), wk = 0.0058309 k( 63) = ( 0.1428571 -0.4627801 0.4560649), wk = 0.0058309 k( 64) = ( 0.1428571 -0.4627801 0.6481702), wk = 0.0058309 k( 65) = ( 0.1428571 -0.4627801 -0.5044616), wk = 0.0058309 k( 66) = ( 0.1428571 -0.4627801 -0.3123563), wk = 0.0058309 k( 67) = ( 0.1428571 -0.4627801 -0.1202510), wk = 0.0058309 k( 68) = ( 0.1428571 -0.2846189 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.2846189 0.1921053), wk = 0.0058309 k( 70) = ( 0.1428571 -0.2846189 0.3842106), wk = 0.0058309 k( 71) = ( 0.1428571 -0.2846189 0.5763159), wk = 0.0058309 k( 72) = ( 0.1428571 -0.2846189 -0.5763159), wk = 0.0058309 k( 73) = ( 0.1428571 -0.2846189 -0.3842106), wk = 0.0058309 k( 74) = ( 0.1428571 -0.2846189 -0.1921053), wk = 0.0058309 k( 75) = ( 0.2857143 -0.2129154 -0.1437086), wk = 0.0058309 k( 76) = ( 0.2857143 -0.2129154 0.0483967), wk = 0.0058309 k( 77) = ( 0.2857143 -0.2129154 0.2405020), wk = 0.0058309 k( 78) = ( 0.2857143 -0.2129154 0.4326073), wk = 0.0058309 k( 79) = ( 0.2857143 -0.2129154 -0.7200245), wk = 0.0058309 k( 80) = ( 0.2857143 -0.2129154 -0.5279192), wk = 0.0058309 k( 81) = ( 0.2857143 -0.2129154 -0.3358139), wk = 0.0058309 k( 82) = ( 0.2857143 -0.0347542 -0.2155629), wk = 0.0058309 k( 83) = ( 0.2857143 -0.0347542 -0.0234576), wk = 0.0058309 k( 84) = ( 0.2857143 -0.0347542 0.1686477), wk = 0.0058309 k( 85) = ( 0.2857143 -0.0347542 0.3607530), wk = 0.0058309 k( 86) = ( 0.2857143 -0.0347542 -0.7918788), wk = 0.0058309 k( 87) = ( 0.2857143 -0.0347542 -0.5997735), wk = 0.0058309 k( 88) = ( 0.2857143 -0.0347542 -0.4076682), wk = 0.0058309 k( 89) = ( 0.2857143 0.1434069 -0.2874172), wk = 0.0058309 k( 90) = ( 0.2857143 0.1434069 -0.0953119), wk = 0.0058309 k( 91) = ( 0.2857143 0.1434069 0.0967934), wk = 0.0058309 k( 92) = ( 0.2857143 0.1434069 0.2888987), wk = 0.0058309 k( 93) = ( 0.2857143 0.1434069 -0.8637331), wk = 0.0058309 k( 94) = ( 0.2857143 0.1434069 -0.6716278), wk = 0.0058309 k( 95) = ( 0.2857143 0.1434069 -0.4795225), wk = 0.0058309 k( 96) = ( 0.2857143 0.3215681 -0.3592715), wk = 0.0058309 k( 97) = ( 0.2857143 0.3215681 -0.1671662), wk = 0.0058309 k( 98) = ( 0.2857143 0.3215681 0.0249391), wk = 0.0058309 k( 99) = ( 0.2857143 0.3215681 0.2170444), wk = 0.0058309 k( 100) = ( 0.2857143 0.3215681 -0.9355874), wk = 0.0058309 k( 101) = ( 0.2857143 0.3215681 -0.7434821), wk = 0.0058309 k( 102) = ( 0.2857143 0.3215681 -0.5513768), wk = 0.0058309 k( 103) = ( 0.2857143 -0.7473990 0.0718543), wk = 0.0058309 k( 104) = ( 0.2857143 -0.7473990 0.2639596), wk = 0.0058309 k( 105) = ( 0.2857143 -0.7473990 0.4560649), wk = 0.0058309 k( 106) = ( 0.2857143 -0.7473990 0.6481702), wk = 0.0058309 k( 107) = ( 0.2857143 -0.7473990 -0.5044616), wk = 0.0058309 k( 108) = ( 0.2857143 -0.7473990 -0.3123563), wk = 0.0058309 k( 109) = ( 0.2857143 -0.7473990 -0.1202510), wk = 0.0058309 k( 110) = ( 0.2857143 -0.5692378 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.5692378 0.1921053), wk = 0.0058309 k( 112) = ( 0.2857143 -0.5692378 0.3842106), wk = 0.0058309 k( 113) = ( 0.2857143 -0.5692378 0.5763159), wk = 0.0058309 k( 114) = ( 0.2857143 -0.5692378 -0.5763159), wk = 0.0058309 k( 115) = ( 0.2857143 -0.5692378 -0.3842106), wk = 0.0058309 k( 116) = ( 0.2857143 -0.5692378 -0.1921053), wk = 0.0058309 k( 117) = ( 0.2857143 -0.3910766 -0.0718543), wk = 0.0058309 k( 118) = ( 0.2857143 -0.3910766 0.1202510), wk = 0.0058309 k( 119) = ( 0.2857143 -0.3910766 0.3123563), wk = 0.0058309 k( 120) = ( 0.2857143 -0.3910766 0.5044616), wk = 0.0058309 k( 121) = ( 0.2857143 -0.3910766 -0.6481702), wk = 0.0058309 k( 122) = ( 0.2857143 -0.3910766 -0.4560649), wk = 0.0058309 k( 123) = ( 0.2857143 -0.3910766 -0.2639596), wk = 0.0058309 k( 124) = ( 0.4285714 -0.3193731 -0.2155629), wk = 0.0058309 k( 125) = ( 0.4285714 -0.3193731 -0.0234576), wk = 0.0058309 k( 126) = ( 0.4285714 -0.3193731 0.1686477), wk = 0.0058309 k( 127) = ( 0.4285714 -0.3193731 0.3607530), wk = 0.0058309 k( 128) = ( 0.4285714 -0.3193731 -0.7918788), wk = 0.0058309 k( 129) = ( 0.4285714 -0.3193731 -0.5997735), wk = 0.0058309 k( 130) = ( 0.4285714 -0.3193731 -0.4076682), wk = 0.0058309 k( 131) = ( 0.4285714 -0.1412119 -0.2874172), wk = 0.0058309 k( 132) = ( 0.4285714 -0.1412119 -0.0953119), wk = 0.0058309 k( 133) = ( 0.4285714 -0.1412119 0.0967934), wk = 0.0058309 k( 134) = ( 0.4285714 -0.1412119 0.2888987), wk = 0.0058309 k( 135) = ( 0.4285714 -0.1412119 -0.8637331), wk = 0.0058309 k( 136) = ( 0.4285714 -0.1412119 -0.6716278), wk = 0.0058309 k( 137) = ( 0.4285714 -0.1412119 -0.4795225), wk = 0.0058309 k( 138) = ( 0.4285714 0.0369492 -0.3592715), wk = 0.0058309 k( 139) = ( 0.4285714 0.0369492 -0.1671662), wk = 0.0058309 k( 140) = ( 0.4285714 0.0369492 0.0249391), wk = 0.0058309 k( 141) = ( 0.4285714 0.0369492 0.2170444), wk = 0.0058309 k( 142) = ( 0.4285714 0.0369492 -0.9355874), wk = 0.0058309 k( 143) = ( 0.4285714 0.0369492 -0.7434821), wk = 0.0058309 k( 144) = ( 0.4285714 0.0369492 -0.5513768), wk = 0.0058309 k( 145) = ( 0.4285714 0.2151104 -0.4311258), wk = 0.0058309 k( 146) = ( 0.4285714 0.2151104 -0.2390205), wk = 0.0058309 k( 147) = ( 0.4285714 0.2151104 -0.0469152), wk = 0.0058309 k( 148) = ( 0.4285714 0.2151104 0.1451901), wk = 0.0058309 k( 149) = ( 0.4285714 0.2151104 -1.0074417), wk = 0.0058309 k( 150) = ( 0.4285714 0.2151104 -0.8153364), wk = 0.0058309 k( 151) = ( 0.4285714 0.2151104 -0.6232311), wk = 0.0058309 k( 152) = ( 0.4285714 -0.8538567 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.8538567 0.1921053), wk = 0.0058309 k( 154) = ( 0.4285714 -0.8538567 0.3842106), wk = 0.0058309 k( 155) = ( 0.4285714 -0.8538567 0.5763159), wk = 0.0058309 k( 156) = ( 0.4285714 -0.8538567 -0.5763159), wk = 0.0058309 k( 157) = ( 0.4285714 -0.8538567 -0.3842106), wk = 0.0058309 k( 158) = ( 0.4285714 -0.8538567 -0.1921053), wk = 0.0058309 k( 159) = ( 0.4285714 -0.6756955 -0.0718543), wk = 0.0058309 k( 160) = ( 0.4285714 -0.6756955 0.1202510), wk = 0.0058309 k( 161) = ( 0.4285714 -0.6756955 0.3123563), wk = 0.0058309 k( 162) = ( 0.4285714 -0.6756955 0.5044616), wk = 0.0058309 k( 163) = ( 0.4285714 -0.6756955 -0.6481702), wk = 0.0058309 k( 164) = ( 0.4285714 -0.6756955 -0.4560649), wk = 0.0058309 k( 165) = ( 0.4285714 -0.6756955 -0.2639596), wk = 0.0058309 k( 166) = ( 0.4285714 -0.4975343 -0.1437086), wk = 0.0058309 k( 167) = ( 0.4285714 -0.4975343 0.0483967), wk = 0.0058309 k( 168) = ( 0.4285714 -0.4975343 0.2405020), wk = 0.0058309 k( 169) = ( 0.4285714 -0.4975343 0.4326073), wk = 0.0058309 k( 170) = ( 0.4285714 -0.4975343 -0.7200245), wk = 0.0058309 k( 171) = ( 0.4285714 -0.4975343 -0.5279192), wk = 0.0058309 k( 172) = ( 0.4285714 -0.4975343 -0.3358139), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 13133 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10149 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 74, 20) NL pseudopotentials 0.04 Mb ( 37, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 365) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 74, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.04 Mb ( 68, 2, 20) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 11.99956, renormalised to 12.00000 Starting wfc are 16 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 14.3 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 4.8 total cpu time spent up to now is 13.4 secs total energy = -57.03453910 Ry Harris-Foulkes estimate = -57.03560544 Ry estimated scf accuracy < 0.00509915 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 1.3 total cpu time spent up to now is 16.0 secs total energy = -57.03504349 Ry Harris-Foulkes estimate = -57.03510235 Ry estimated scf accuracy < 0.00042512 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 3.6 total cpu time spent up to now is 19.9 secs total energy = -57.03512963 Ry Harris-Foulkes estimate = -57.03512617 Ry estimated scf accuracy < 0.00002570 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.2 total cpu time spent up to now is 23.0 secs total energy = -57.03513388 Ry Harris-Foulkes estimate = -57.03513394 Ry estimated scf accuracy < 0.00000055 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 27.6 secs total energy = -57.03513418 Ry Harris-Foulkes estimate = -57.03513421 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev): -7.1169 -7.1169 -0.7154 -0.7154 3.3771 3.3771 4.2390 4.2390 4.5798 4.5798 7.3425 7.3425 8.2440 8.2440 8.6250 8.6250 12.3741 12.3741 12.5011 12.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1921 ( 1258 PWs) bands (ev): -6.9081 -6.9081 -1.2133 -1.2133 3.4336 3.4336 4.1697 4.1697 4.4204 4.4204 7.2549 7.2549 8.0555 8.0555 8.2719 8.2719 11.6790 11.6790 12.0520 12.0520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3842 ( 1251 PWs) bands (ev): -6.2983 -6.2983 -2.4122 -2.4122 3.4174 3.4174 3.9245 3.9245 4.6672 4.6672 6.5324 6.5324 7.3188 7.3188 7.6385 7.6385 12.0049 12.0049 12.6789 12.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5763 ( 1263 PWs) bands (ev): -5.3892 -5.3892 -3.7460 -3.7460 3.4685 3.4685 3.7099 3.7099 5.1949 5.1949 5.8750 5.8750 6.4861 6.4861 7.1534 7.1534 13.0700 13.0700 14.7473 14.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1782-0.0719 ( 1258 PWs) bands (ev): -6.9081 -6.9081 -1.2133 -1.2133 3.4336 3.4336 4.1697 4.1697 4.4204 4.4204 7.2549 7.2549 8.0555 8.0555 8.2719 8.2719 11.6790 11.6790 12.0520 12.0520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.1203 ( 1262 PWs) bands (ev): -6.8680 -6.8680 -1.3030 -1.3030 3.1871 3.1871 3.9781 3.9781 4.8327 4.8327 6.9094 6.9094 8.0186 8.0186 8.7754 8.7754 11.6260 11.6260 12.3889 12.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.3124 ( 1256 PWs) bands (ev): -6.4250 -6.4250 -2.0949 -2.0949 2.8848 2.8848 3.5303 3.5303 4.7381 4.7381 6.8694 6.8694 8.0418 8.0418 8.5892 8.5892 11.1160 11.1160 13.1418 13.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 0.5045 ( 1263 PWs) bands (ev): -5.6280 -5.6280 -3.2803 -3.2803 2.7789 2.7789 3.1238 3.1238 4.4729 4.4729 7.0783 7.0783 7.4896 7.4896 8.1330 8.1330 12.1050 12.1050 14.0868 14.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1782-0.6482 ( 1264 PWs) bands (ev): -4.9662 -4.9662 -4.0839 -4.0839 2.5921 2.5921 3.3899 3.3899 4.4534 4.4534 6.5789 6.5789 6.9675 6.9675 8.3558 8.3558 13.1628 13.1628 14.3302 14.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.4561 ( 1267 PWs) bands (ev): -5.8048 -5.8048 -3.0352 -3.0352 2.6851 2.6851 3.8937 3.8937 4.4909 4.4909 6.3970 6.3970 6.7355 6.7355 8.7639 8.7639 11.8559 11.8559 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782-0.2640 ( 1265 PWs) bands (ev): -6.5417 -6.5417 -1.8817 -1.8817 3.1430 3.1430 4.1355 4.1355 4.3398 4.3398 6.7442 6.7442 7.3617 7.3617 8.6689 8.6689 11.2610 11.2610 12.4769 12.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3563-0.1437 ( 1251 PWs) bands (ev): -6.2983 -6.2983 -2.4122 -2.4122 3.4174 3.4174 3.9245 3.9245 4.6672 4.6672 6.5324 6.5324 7.3188 7.3188 7.6385 7.6385 12.0049 12.0049 12.6789 12.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563 0.0484 ( 1256 PWs) bands (ev): -6.4250 -6.4250 -2.0949 -2.0949 2.8848 2.8848 3.5303 3.5303 4.7381 4.7381 6.8694 6.8694 8.0418 8.0418 8.5892 8.5892 11.1160 11.1160 13.1417 13.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563 0.2405 ( 1279 PWs) bands (ev): -6.1781 -6.1781 -2.2754 -2.2754 2.2895 2.2895 3.1912 3.1912 3.7719 3.7719 8.0176 8.0176 8.3118 8.3118 9.3597 9.3597 11.2411 11.2411 14.0932 14.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3563 0.4326 ( 1272 PWs) bands (ev): -5.5962 -5.5962 -2.9704 -2.9704 1.8375 1.8375 2.7129 2.7129 3.4142 3.4142 8.3825 8.3825 9.0927 9.0927 9.3748 9.3748 10.8629 10.8629 15.3265 15.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3563-0.7200 ( 1271 PWs) bands (ev): -4.7904 -4.7904 -3.9429 -3.9429 1.4958 1.4958 2.8822 2.8822 3.4598 3.4598 7.8156 7.8156 8.4740 8.4740 10.1239 10.1239 11.6965 11.6965 14.0489 14.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3563-0.5279 ( 1269 PWs) bands (ev): -5.0050 -5.0050 -3.8332 -3.8332 1.7319 1.7319 3.5196 3.5196 3.8415 3.8415 6.9493 6.9493 7.3675 7.3675 10.0217 10.0217 12.3803 12.3803 14.0694 14.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3563-0.3358 ( 1267 PWs) bands (ev): -5.8048 -5.8048 -3.0352 -3.0352 2.6851 2.6851 3.8937 3.8937 4.4909 4.4909 6.3970 6.3970 6.7355 6.7355 8.7639 8.7639 11.8559 11.8559 13.1989 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5345-0.2156 ( 1263 PWs) bands (ev): -5.3892 -5.3892 -3.7460 -3.7460 3.4685 3.4685 3.7099 3.7099 5.1949 5.1949 5.8750 5.8750 6.4861 6.4861 7.1534 7.1534 13.0700 13.0700 14.7473 14.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5345-0.0235 ( 1263 PWs) bands (ev): -5.6280 -5.6280 -3.2803 -3.2803 2.7789 2.7789 3.1238 3.1238 4.4729 4.4729 7.0783 7.0783 7.4896 7.4896 8.1330 8.1330 12.1050 12.1050 14.0868 14.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5345 0.1686 ( 1272 PWs) bands (ev): -5.5962 -5.5962 -2.9704 -2.9704 1.8375 1.8375 2.7129 2.7129 3.4142 3.4142 8.3825 8.3825 9.0927 9.0927 9.3748 9.3748 10.8629 10.8629 15.3264 15.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5345 0.3608 ( 1272 PWs) bands (ev): -5.3421 -5.3421 -3.0529 -3.0529 1.3115 1.3115 2.4370 2.4370 2.9657 2.9657 8.0536 8.0536 9.8656 9.8656 10.8029 10.8029 11.5212 11.5212 15.2618 15.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5345-0.7919 ( 1276 PWs) bands (ev): -5.0119 -5.0119 -3.4476 -3.4476 1.1233 1.1233 2.4800 2.4800 2.9671 2.9671 8.4917 8.4917 9.4037 9.4037 10.9129 10.9129 11.2595 11.2595 15.3789 15.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5345-0.5998 ( 1271 PWs) bands (ev): -4.7904 -4.7904 -3.9429 -3.9429 1.4958 1.4958 2.8822 2.8822 3.4598 3.4598 7.8156 7.8156 8.4740 8.4740 10.1239 10.1239 11.6965 11.6965 14.0489 14.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5345-0.4077 ( 1264 PWs) bands (ev): -4.9662 -4.9662 -4.0839 -4.0839 2.5921 2.5921 3.3899 3.3899 4.4534 4.4534 6.5789 6.5789 6.9675 6.9675 8.3558 8.3558 13.1628 13.1628 14.3302 14.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065-0.0719 ( 1258 PWs) bands (ev): -6.9081 -6.9081 -1.2133 -1.2133 3.4336 3.4336 4.1697 4.1697 4.4204 4.4204 7.2549 7.2549 8.0555 8.0555 8.2719 8.2719 11.6790 11.6790 12.0520 12.0520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065 0.1203 ( 1262 PWs) bands (ev): -6.8680 -6.8680 -1.3030 -1.3030 3.1871 3.1871 3.9781 3.9781 4.8327 4.8327 6.9094 6.9094 8.0186 8.0186 8.7754 8.7754 11.6260 11.6260 12.3888 12.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065 0.3124 ( 1256 PWs) bands (ev): -6.4250 -6.4250 -2.0949 -2.0949 2.8848 2.8848 3.5303 3.5303 4.7381 4.7381 6.8694 6.8694 8.0418 8.0418 8.5892 8.5892 11.1160 11.1160 13.1418 13.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065 0.5045 ( 1263 PWs) bands (ev): -5.6280 -5.6280 -3.2803 -3.2803 2.7789 2.7789 3.1238 3.1238 4.4729 4.4729 7.0783 7.0783 7.4896 7.4896 8.1330 8.1330 12.1050 12.1050 14.0868 14.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065-0.6482 ( 1264 PWs) bands (ev): -4.9662 -4.9662 -4.0839 -4.0839 2.5921 2.5921 3.3899 3.3899 4.4534 4.4534 6.5789 6.5789 6.9675 6.9675 8.3558 8.3558 13.1628 13.1628 14.3302 14.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065-0.4561 ( 1267 PWs) bands (ev): -5.8048 -5.8048 -3.0352 -3.0352 2.6851 2.6851 3.8937 3.8937 4.4909 4.4909 6.3970 6.3970 6.7355 6.7355 8.7639 8.7639 11.8559 11.8559 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1065-0.2640 ( 1265 PWs) bands (ev): -6.5417 -6.5417 -1.8817 -1.8817 3.1430 3.1430 4.1355 4.1355 4.3398 4.3398 6.7442 6.7442 7.3617 7.3617 8.6689 8.6689 11.2610 11.2610 12.4769 12.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717-0.1437 ( 1262 PWs) bands (ev): -6.8680 -6.8680 -1.3030 -1.3030 3.1871 3.1871 3.9781 3.9781 4.8327 4.8327 6.9094 6.9094 8.0186 8.0186 8.7754 8.7754 11.6260 11.6260 12.3888 12.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717 0.0484 ( 1258 PWs) bands (ev): -6.9914 -6.9914 -1.2628 -1.2628 3.6713 3.6713 4.4348 4.4348 4.6213 4.6213 7.1917 7.1917 7.9949 7.9949 8.2532 8.2532 12.0426 12.0426 12.7374 12.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717 0.2405 ( 1256 PWs) bands (ev): -6.7064 -6.7064 -1.8347 -1.8347 3.0260 3.0260 4.3742 4.3742 5.2745 5.2745 6.6687 6.6687 7.3717 7.3717 8.7833 8.7833 11.8886 11.8886 12.7177 12.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717 0.4326 ( 1261 PWs) bands (ev): -6.0402 -6.0402 -2.8285 -2.8285 2.4004 2.4004 4.0025 4.0025 5.6496 5.6496 6.0079 6.0079 7.1567 7.1567 8.6729 8.6729 12.4304 12.4304 13.7545 13.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717-0.7200 ( 1269 PWs) bands (ev): -5.1774 -5.1774 -3.8943 -3.8943 2.4793 2.4793 3.5495 3.5495 4.7306 4.7306 6.5605 6.5605 7.3961 7.3961 7.7974 7.7974 12.7693 12.7693 14.4747 14.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717-0.5279 ( 1270 PWs) bands (ev): -5.5166 -5.5166 -3.4254 -3.4254 3.0944 3.0944 3.2900 3.2900 4.0382 4.0382 6.9300 6.9300 7.3061 7.3061 7.9510 7.9510 11.4261 11.4261 15.2540 15.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0717-0.3358 ( 1261 PWs) bands (ev): -6.3489 -6.3489 -2.1636 -2.1636 3.0928 3.0928 3.6440 3.6440 4.1976 4.1976 6.7252 6.7252 7.8131 7.8131 8.5929 8.5929 11.1271 11.1271 13.1535 13.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499-0.2156 ( 1256 PWs) bands (ev): -6.4250 -6.4250 -2.0949 -2.0949 2.8848 2.8848 3.5303 3.5303 4.7381 4.7381 6.8694 6.8694 8.0418 8.0418 8.5892 8.5892 11.1160 11.1160 13.1417 13.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499-0.0235 ( 1256 PWs) bands (ev): -6.7064 -6.7064 -1.8347 -1.8347 3.0260 3.0260 4.3742 4.3742 5.2745 5.2745 6.6687 6.6687 7.3717 7.3717 8.7833 8.7833 11.8886 11.8886 12.7177 12.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499 0.1686 ( 1266 PWs) bands (ev): -6.5988 -6.5988 -2.0560 -2.0560 3.0543 3.0543 3.8295 3.8295 5.1240 5.1240 6.9455 6.9455 8.0170 8.0170 8.6598 8.6598 11.6469 11.6469 13.3410 13.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499 0.3608 ( 1269 PWs) bands (ev): -6.1150 -6.1150 -2.6282 -2.6282 2.2436 2.2436 3.2604 3.2604 4.8425 4.8425 7.3351 7.3351 8.1782 8.1782 9.3096 9.3096 11.4600 11.4600 14.2493 14.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499-0.7919 ( 1263 PWs) bands (ev): -5.3398 -5.3398 -3.5001 -3.5001 1.9409 1.9409 2.5067 2.5067 4.9056 4.9056 6.7402 6.7402 8.8552 8.8552 9.2129 9.2129 12.2097 12.2097 13.2367 13.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499-0.5998 ( 1278 PWs) bands (ev): -5.0063 -5.0063 -3.8399 -3.8399 2.1069 2.1069 2.4578 2.4578 4.4868 4.4868 6.7023 6.7023 8.3827 8.3827 9.2190 9.2190 11.8773 11.8773 14.4398 14.4398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2499-0.4077 ( 1273 PWs) bands (ev): -5.7902 -5.7902 -2.8943 -2.8943 2.3590 2.3590 3.3853 3.3853 3.8118 3.8118 7.2677 7.2677 7.6905 7.6905 9.1264 9.1264 11.1997 11.1997 14.0361 14.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4280-0.2874 ( 1263 PWs) bands (ev): -5.6280 -5.6280 -3.2803 -3.2803 2.7789 2.7789 3.1238 3.1238 4.4729 4.4729 7.0783 7.0783 7.4896 7.4896 8.1330 8.1330 12.1050 12.1050 14.0868 14.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4280-0.0953 ( 1261 PWs) bands (ev): -6.0402 -6.0402 -2.8285 -2.8285 2.4004 2.4004 4.0025 4.0025 5.6496 5.6496 6.0079 6.0079 7.1567 7.1567 8.6729 8.6729 12.4304 12.4304 13.7545 13.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4280 0.0968 ( 1269 PWs) bands (ev): -6.1150 -6.1150 -2.6282 -2.6282 2.2436 2.2436 3.2604 3.2604 4.8425 4.8425 7.3351 7.3351 8.1782 8.1782 9.3096 9.3096 11.4600 11.4600 14.2493 14.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4280 0.2889 ( 1278 PWs) bands (ev): -5.8547 -5.8547 -2.7638 -2.7638 1.7238 1.7238 3.0630 3.0630 3.6729 3.6729 8.2643 8.2643 9.2918 9.2918 9.6112 9.6112 11.4101 11.4101 15.3593 15.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4280-0.8637 ( 1271 PWs) bands (ev): -5.3186 -5.3186 -3.2549 -3.2549 1.3571 1.3571 2.1995 2.1995 3.9595 3.9595 7.9820 7.9820 9.4626 9.4626 10.5931 10.5931 11.3934 11.3934 14.3533 14.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4280-0.6716 ( 1280 PWs) bands (ev): -4.6544 -4.6544 -4.0036 -4.0036 1.3662 1.3662 2.0530 2.0530 4.2884 4.2884 7.0034 7.0034 9.6696 9.6696 10.5640 10.5640 11.9094 11.9094 12.9202 12.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4280-0.4795 ( 1272 PWs) bands (ev): -4.9421 -4.9421 -3.8680 -3.8680 1.7565 1.7565 2.9866 2.9866 3.9772 3.9772 6.6382 6.6382 8.7375 8.7375 9.5304 9.5304 12.0129 12.0129 14.2660 14.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6409 0.1437 ( 1264 PWs) bands (ev): -4.9662 -4.9662 -4.0839 -4.0839 2.5921 2.5921 3.3899 3.3899 4.4534 4.4534 6.5789 6.5789 6.9675 6.9675 8.3558 8.3558 13.1628 13.1628 14.3302 14.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6409 0.3358 ( 1269 PWs) bands (ev): -5.1774 -5.1774 -3.8943 -3.8943 2.4793 2.4793 3.5495 3.5495 4.7306 4.7306 6.5605 6.5605 7.3961 7.3961 7.7974 7.7974 12.7693 12.7693 14.4748 14.4748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6409 0.5279 ( 1263 PWs) bands (ev): -5.3398 -5.3398 -3.5001 -3.5001 1.9409 1.9409 2.5067 2.5067 4.9056 4.9056 6.7402 6.7402 8.8552 8.8552 9.2129 9.2129 12.2097 12.2097 13.2367 13.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6409 0.7200 ( 1271 PWs) bands (ev): -5.3186 -5.3186 -3.2549 -3.2549 1.3571 1.3571 2.1995 2.1995 3.9595 3.9595 7.9820 7.9820 9.4626 9.4626 10.5931 10.5931 11.3934 11.3934 14.3533 14.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6409-0.4326 ( 1271 PWs) bands (ev): -5.1649 -5.1649 -3.3254 -3.3254 1.0948 1.0948 2.6262 2.6262 3.1219 3.1219 8.1104 8.1104 9.5066 9.5066 11.1920 11.1920 11.3602 11.3602 15.4879 15.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6409-0.2405 ( 1276 PWs) bands (ev): -5.0167 -5.0167 -3.5643 -3.5643 1.4125 1.4125 2.2485 2.2485 3.6243 3.6243 7.7872 7.7872 9.3394 9.3394 10.3025 10.3025 11.3876 11.3876 14.7584 14.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.6409-0.0484 ( 1272 PWs) bands (ev): -4.9421 -4.9421 -3.8680 -3.8680 1.7565 1.7565 2.9866 2.9866 3.9772 3.9772 6.6382 6.6382 8.7375 8.7375 9.5304 9.5304 12.0129 12.0129 14.2660 14.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4628 0.0719 ( 1267 PWs) bands (ev): -5.8048 -5.8048 -3.0352 -3.0352 2.6851 2.6851 3.8937 3.8937 4.4909 4.4909 6.3970 6.3970 6.7355 6.7355 8.7639 8.7639 11.8559 11.8559 13.1989 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4628 0.2640 ( 1270 PWs) bands (ev): -5.5166 -5.5166 -3.4254 -3.4254 3.0944 3.0944 3.2900 3.2900 4.0382 4.0382 6.9300 6.9300 7.3061 7.3061 7.9510 7.9510 11.4261 11.4261 15.2540 15.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4628 0.4561 ( 1278 PWs) bands (ev): -5.0063 -5.0063 -3.8399 -3.8399 2.1069 2.1069 2.4578 2.4578 4.4868 4.4868 6.7023 6.7023 8.3827 8.3827 9.2190 9.2190 11.8773 11.8773 14.4398 14.4398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4628 0.6482 ( 1280 PWs) bands (ev): -4.6544 -4.6544 -4.0036 -4.0036 1.3662 1.3662 2.0530 2.0530 4.2884 4.2884 7.0034 7.0034 9.6696 9.6696 10.5640 10.5640 11.9094 11.9094 12.9202 12.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4628-0.5045 ( 1276 PWs) bands (ev): -5.0167 -5.0167 -3.5643 -3.5643 1.4125 1.4125 2.2485 2.2485 3.6243 3.6243 7.7872 7.7872 9.3394 9.3394 10.3025 10.3025 11.3876 11.3876 14.7584 14.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4628-0.3124 ( 1279 PWs) bands (ev): -5.4901 -5.4901 -3.1189 -3.1189 2.0611 2.0611 2.7349 2.7349 3.2522 3.2522 7.9057 7.9057 9.0140 9.0140 9.1267 9.1267 10.9998 10.9998 15.5930 15.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4628-0.1203 ( 1273 PWs) bands (ev): -5.7902 -5.7902 -2.8943 -2.8943 2.3590 2.3590 3.3853 3.3853 3.8118 3.8118 7.2677 7.2677 7.6905 7.6905 9.1264 9.1264 11.1997 11.1997 14.0362 14.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846 0.0000 ( 1265 PWs) bands (ev): -6.5417 -6.5417 -1.8817 -1.8817 3.1430 3.1430 4.1355 4.1355 4.3398 4.3398 6.7442 6.7442 7.3617 7.3617 8.6689 8.6689 11.2610 11.2611 12.4769 12.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846 0.1921 ( 1261 PWs) bands (ev): -6.3489 -6.3489 -2.1636 -2.1636 3.0928 3.0928 3.6440 3.6440 4.1976 4.1976 6.7252 6.7252 7.8131 7.8131 8.5929 8.5929 11.1271 11.1271 13.1535 13.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846 0.3842 ( 1273 PWs) bands (ev): -5.7902 -5.7902 -2.8943 -2.8943 2.3590 2.3590 3.3853 3.3853 3.8118 3.8118 7.2677 7.2677 7.6905 7.6905 9.1264 9.1264 11.1997 11.1997 14.0362 14.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846 0.5763 ( 1272 PWs) bands (ev): -4.9421 -4.9421 -3.8680 -3.8680 1.7565 1.7565 2.9866 2.9866 3.9772 3.9772 6.6382 6.6382 8.7375 8.7375 9.5304 9.5304 12.0129 12.0129 14.2660 14.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846-0.5763 ( 1272 PWs) bands (ev): -4.9421 -4.9421 -3.8680 -3.8680 1.7565 1.7565 2.9866 2.9866 3.9772 3.9772 6.6382 6.6382 8.7375 8.7375 9.5304 9.5304 12.0129 12.0129 14.2660 14.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846-0.3842 ( 1273 PWs) bands (ev): -5.7902 -5.7902 -2.8943 -2.8943 2.3590 2.3590 3.3853 3.3853 3.8118 3.8118 7.2677 7.2677 7.6905 7.6905 9.1264 9.1264 11.1997 11.1997 14.0361 14.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2846-0.1921 ( 1261 PWs) bands (ev): -6.3489 -6.3489 -2.1636 -2.1636 3.0928 3.0928 3.6440 3.6440 4.1976 4.1976 6.7252 6.7252 7.8131 7.8131 8.5929 8.5929 11.1271 11.1271 13.1535 13.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129-0.1437 ( 1251 PWs) bands (ev): -6.2983 -6.2983 -2.4122 -2.4122 3.4174 3.4174 3.9245 3.9245 4.6672 4.6672 6.5324 6.5324 7.3188 7.3188 7.6385 7.6385 12.0049 12.0049 12.6789 12.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129 0.0484 ( 1256 PWs) bands (ev): -6.4250 -6.4250 -2.0949 -2.0949 2.8848 2.8848 3.5303 3.5303 4.7381 4.7381 6.8694 6.8694 8.0418 8.0418 8.5892 8.5892 11.1160 11.1160 13.1417 13.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129 0.2405 ( 1279 PWs) bands (ev): -6.1781 -6.1781 -2.2754 -2.2754 2.2895 2.2895 3.1912 3.1912 3.7719 3.7719 8.0176 8.0176 8.3118 8.3118 9.3597 9.3597 11.2411 11.2411 14.0931 14.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129 0.4326 ( 1272 PWs) bands (ev): -5.5962 -5.5962 -2.9704 -2.9704 1.8375 1.8375 2.7129 2.7129 3.4142 3.4142 8.3825 8.3825 9.0927 9.0927 9.3748 9.3748 10.8629 10.8629 15.3264 15.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129-0.7200 ( 1271 PWs) bands (ev): -4.7904 -4.7904 -3.9429 -3.9429 1.4958 1.4958 2.8822 2.8822 3.4598 3.4598 7.8156 7.8156 8.4740 8.4740 10.1239 10.1239 11.6965 11.6965 14.0489 14.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129-0.5279 ( 1269 PWs) bands (ev): -5.0050 -5.0050 -3.8332 -3.8332 1.7319 1.7319 3.5196 3.5196 3.8415 3.8415 6.9493 6.9493 7.3675 7.3675 10.0217 10.0217 12.3803 12.3803 14.0685 14.0685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2129-0.3358 ( 1267 PWs) bands (ev): -5.8048 -5.8048 -3.0352 -3.0352 2.6851 2.6851 3.8937 3.8937 4.4909 4.4909 6.3970 6.3970 6.7355 6.7355 8.7639 8.7639 11.8559 11.8559 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348-0.2156 ( 1256 PWs) bands (ev): -6.4250 -6.4250 -2.0949 -2.0949 2.8848 2.8848 3.5303 3.5303 4.7381 4.7381 6.8694 6.8694 8.0418 8.0418 8.5892 8.5892 11.1160 11.1160 13.1418 13.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348-0.0235 ( 1256 PWs) bands (ev): -6.7064 -6.7064 -1.8347 -1.8347 3.0260 3.0260 4.3742 4.3742 5.2745 5.2745 6.6687 6.6687 7.3717 7.3717 8.7833 8.7833 11.8886 11.8886 12.7177 12.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348 0.1686 ( 1266 PWs) bands (ev): -6.5988 -6.5988 -2.0560 -2.0560 3.0543 3.0543 3.8295 3.8295 5.1240 5.1240 6.9455 6.9455 8.0170 8.0170 8.6598 8.6598 11.6469 11.6469 13.3410 13.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348 0.3608 ( 1269 PWs) bands (ev): -6.1150 -6.1150 -2.6282 -2.6282 2.2436 2.2436 3.2604 3.2604 4.8425 4.8425 7.3351 7.3351 8.1782 8.1782 9.3096 9.3096 11.4600 11.4600 14.2493 14.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348-0.7919 ( 1263 PWs) bands (ev): -5.3398 -5.3398 -3.5001 -3.5001 1.9409 1.9409 2.5067 2.5067 4.9056 4.9056 6.7402 6.7402 8.8552 8.8552 9.2129 9.2129 12.2097 12.2097 13.2367 13.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348-0.5998 ( 1278 PWs) bands (ev): -5.0063 -5.0063 -3.8399 -3.8399 2.1069 2.1069 2.4578 2.4578 4.4868 4.4868 6.7023 6.7023 8.3827 8.3827 9.2190 9.2190 11.8773 11.8773 14.4398 14.4398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0348-0.4077 ( 1273 PWs) bands (ev): -5.7902 -5.7902 -2.8943 -2.8943 2.3590 2.3590 3.3853 3.3853 3.8118 3.8118 7.2677 7.2677 7.6905 7.6905 9.1264 9.1264 11.1997 11.1997 14.0361 14.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434-0.2874 ( 1279 PWs) bands (ev): -6.1781 -6.1781 -2.2754 -2.2754 2.2895 2.2895 3.1912 3.1912 3.7719 3.7719 8.0176 8.0176 8.3118 8.3118 9.3597 9.3597 11.2411 11.2411 14.0933 14.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434-0.0953 ( 1266 PWs) bands (ev): -6.5988 -6.5988 -2.0560 -2.0560 3.0543 3.0543 3.8295 3.8295 5.1240 5.1240 6.9455 6.9455 8.0170 8.0170 8.6598 8.6598 11.6469 11.6469 13.3410 13.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434 0.0968 ( 1262 PWs) bands (ev): -6.6552 -6.6552 -2.3101 -2.3101 4.0001 4.0001 4.7394 4.7394 4.9469 4.9469 6.7954 6.7954 7.5424 7.5424 7.5471 7.5471 12.1693 12.1693 13.5356 13.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0042 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434 0.2889 ( 1265 PWs) bands (ev): -6.3373 -6.3373 -2.6925 -2.6925 2.7835 2.7835 4.3893 4.3893 5.9057 5.9057 6.2891 6.2891 7.0068 7.0068 8.9808 8.9808 12.5459 12.5459 13.4030 13.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434-0.8637 ( 1277 PWs) bands (ev): -5.6992 -5.6992 -3.2162 -3.2162 1.6705 1.6705 3.6704 3.6704 4.7635 4.7635 7.1354 7.1354 7.7362 7.7362 10.0401 10.0401 12.8433 12.8434 13.1502 13.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434-0.6716 ( 1269 PWs) bands (ev): -5.0757 -5.0757 -3.7208 -3.7208 1.5160 1.5160 3.0692 3.0692 3.7565 3.7565 7.6744 7.6744 8.4642 8.4642 9.7424 9.7424 11.4115 11.4115 14.7395 14.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1434-0.4795 ( 1279 PWs) bands (ev): -5.4901 -5.4901 -3.1189 -3.1189 2.0611 2.0611 2.7349 2.7349 3.2522 3.2522 7.9057 7.9057 9.0140 9.0140 9.1267 9.1267 10.9998 10.9998 15.5930 15.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216-0.3593 ( 1272 PWs) bands (ev): -5.5962 -5.5962 -2.9704 -2.9704 1.8375 1.8375 2.7129 2.7129 3.4142 3.4142 8.3825 8.3825 9.0927 9.0927 9.3748 9.3748 10.8629 10.8629 15.3264 15.3265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216-0.1672 ( 1269 PWs) bands (ev): -6.1150 -6.1150 -2.6282 -2.6282 2.2436 2.2436 3.2604 3.2604 4.8425 4.8425 7.3351 7.3351 8.1782 8.1782 9.3096 9.3096 11.4600 11.4600 14.2493 14.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216 0.0249 ( 1265 PWs) bands (ev): -6.3373 -6.3373 -2.6925 -2.6925 2.7835 2.7835 4.3893 4.3893 5.9057 5.9057 6.2891 6.2891 7.0068 7.0068 8.9808 8.9808 12.5459 12.5459 13.4030 13.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216 0.2170 ( 1274 PWs) bands (ev): -6.2184 -6.2184 -2.8988 -2.8988 2.9868 2.9868 3.8643 3.8643 5.0440 5.0440 7.2877 7.2877 7.8227 7.8227 8.4162 8.4162 12.0462 12.0462 14.6253 14.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216-0.9356 ( 1270 PWs) bands (ev): -5.7844 -5.7844 -3.1425 -3.1425 1.9269 1.9269 2.9305 2.9305 5.3009 5.3009 6.7276 6.7276 9.0899 9.0899 9.5768 9.5768 12.2684 12.2684 13.5929 13.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216-0.7435 ( 1268 PWs) bands (ev): -5.1718 -5.1718 -3.5212 -3.5212 1.3573 1.3573 2.1514 2.1514 4.7367 4.7367 7.0122 7.0122 9.5658 9.5658 10.5604 10.5604 12.0651 12.0651 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3216-0.5514 ( 1276 PWs) bands (ev): -5.0167 -5.0167 -3.5643 -3.5643 1.4125 1.4125 2.2485 2.2485 3.6243 3.6243 7.7872 7.7872 9.3394 9.3394 10.3025 10.3025 11.3876 11.3876 14.7584 14.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474 0.0719 ( 1271 PWs) bands (ev): -4.7904 -4.7904 -3.9429 -3.9429 1.4958 1.4958 2.8822 2.8822 3.4598 3.4598 7.8156 7.8156 8.4740 8.4740 10.1239 10.1239 11.6965 11.6965 14.0489 14.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474 0.2640 ( 1263 PWs) bands (ev): -5.3398 -5.3398 -3.5001 -3.5001 1.9409 1.9409 2.5067 2.5067 4.9056 4.9056 6.7402 6.7402 8.8552 8.8552 9.2129 9.2129 12.2097 12.2097 13.2367 13.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474 0.4561 ( 1277 PWs) bands (ev): -5.6992 -5.6992 -3.2162 -3.2162 1.6705 1.6705 3.6704 3.6704 4.7635 4.7635 7.1354 7.1354 7.7362 7.7362 10.0401 10.0401 12.8433 12.8434 13.1502 13.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474 0.6482 ( 1270 PWs) bands (ev): -5.7844 -5.7844 -3.1425 -3.1425 1.9269 1.9269 2.9305 2.9305 5.3009 5.3009 6.7276 6.7276 9.0899 9.0899 9.5768 9.5768 12.2684 12.2684 13.5929 13.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474-0.5045 ( 1271 PWs) bands (ev): -5.5921 -5.5921 -3.2335 -3.2335 1.4712 1.4712 3.2649 3.2649 4.0516 4.0516 7.9712 7.9712 8.6321 8.6321 10.3912 10.3912 11.7103 11.7103 14.4752 14.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474-0.3124 ( 1268 PWs) bands (ev): -5.1718 -5.1718 -3.5212 -3.5212 1.3573 1.3573 2.1514 2.1514 4.7367 4.7367 7.0122 7.0122 9.5658 9.5658 10.5604 10.5604 12.0651 12.0651 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7474-0.1203 ( 1280 PWs) bands (ev): -4.6544 -4.6544 -4.0036 -4.0036 1.3662 1.3662 2.0530 2.0530 4.2884 4.2884 7.0034 7.0034 9.6696 9.6696 10.5640 10.5640 11.9094 11.9094 12.9202 12.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692 0.0000 ( 1269 PWs) bands (ev): -5.0050 -5.0050 -3.8332 -3.8332 1.7319 1.7319 3.5196 3.5196 3.8415 3.8415 6.9493 6.9493 7.3675 7.3675 10.0217 10.0217 12.3803 12.3803 14.0694 14.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692 0.1921 ( 1278 PWs) bands (ev): -5.0063 -5.0063 -3.8399 -3.8399 2.1069 2.1069 2.4578 2.4578 4.4868 4.4868 6.7023 6.7023 8.3827 8.3827 9.2190 9.2190 11.8773 11.8773 14.4398 14.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692 0.3842 ( 1269 PWs) bands (ev): -5.0757 -5.0757 -3.7208 -3.7208 1.5160 1.5160 3.0692 3.0692 3.7565 3.7565 7.6744 7.6744 8.4642 8.4642 9.7424 9.7424 11.4115 11.4115 14.7395 14.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692 0.5763 ( 1268 PWs) bands (ev): -5.1718 -5.1718 -3.5212 -3.5212 1.3573 1.3573 2.1514 2.1514 4.7367 4.7367 7.0122 7.0122 9.5658 9.5658 10.5604 10.5604 12.0651 12.0651 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692-0.5763 ( 1268 PWs) bands (ev): -5.1718 -5.1718 -3.5212 -3.5212 1.3573 1.3573 2.1514 2.1514 4.7367 4.7367 7.0122 7.0122 9.5658 9.5658 10.5604 10.5604 12.0651 12.0651 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692-0.3842 ( 1269 PWs) bands (ev): -5.0757 -5.0757 -3.7208 -3.7208 1.5160 1.5160 3.0692 3.0692 3.7565 3.7565 7.6744 7.6744 8.4642 8.4642 9.7424 9.7424 11.4115 11.4115 14.7396 14.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5692-0.1921 ( 1278 PWs) bands (ev): -5.0063 -5.0063 -3.8399 -3.8399 2.1069 2.1069 2.4578 2.4578 4.4868 4.4868 6.7023 6.7023 8.3827 8.3827 9.2190 9.2190 11.8773 11.8773 14.4398 14.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911-0.0719 ( 1267 PWs) bands (ev): -5.8048 -5.8048 -3.0352 -3.0352 2.6851 2.6851 3.8937 3.8937 4.4909 4.4909 6.3970 6.3970 6.7355 6.7355 8.7639 8.7639 11.8559 11.8559 13.1989 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911 0.1203 ( 1273 PWs) bands (ev): -5.7902 -5.7902 -2.8943 -2.8943 2.3590 2.3590 3.3853 3.3853 3.8118 3.8118 7.2677 7.2677 7.6905 7.6905 9.1264 9.1264 11.1997 11.1997 14.0361 14.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911 0.3124 ( 1279 PWs) bands (ev): -5.4901 -5.4901 -3.1189 -3.1189 2.0611 2.0611 2.7349 2.7349 3.2522 3.2522 7.9057 7.9057 9.0140 9.0140 9.1267 9.1267 10.9998 10.9998 15.5930 15.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911 0.5045 ( 1276 PWs) bands (ev): -5.0167 -5.0167 -3.5643 -3.5643 1.4125 1.4125 2.2485 2.2485 3.6243 3.6243 7.7872 7.7872 9.3394 9.3394 10.3025 10.3025 11.3876 11.3876 14.7584 14.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911-0.6482 ( 1280 PWs) bands (ev): -4.6544 -4.6544 -4.0036 -4.0036 1.3662 1.3662 2.0530 2.0530 4.2884 4.2884 7.0034 7.0034 9.6696 9.6696 10.5640 10.5640 11.9094 11.9094 12.9202 12.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911-0.4561 ( 1278 PWs) bands (ev): -5.0063 -5.0063 -3.8399 -3.8399 2.1069 2.1069 2.4578 2.4578 4.4868 4.4868 6.7023 6.7023 8.3827 8.3827 9.2190 9.2190 11.8773 11.8773 14.4398 14.4398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3911-0.2640 ( 1270 PWs) bands (ev): -5.5166 -5.5166 -3.4254 -3.4254 3.0944 3.0944 3.2900 3.2900 4.0382 4.0382 6.9300 6.9300 7.3061 7.3061 7.9510 7.9510 11.4261 11.4261 15.2540 15.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3194-0.2156 ( 1263 PWs) bands (ev): -5.3892 -5.3892 -3.7460 -3.7460 3.4685 3.4685 3.7099 3.7099 5.1949 5.1949 5.8750 5.8750 6.4861 6.4861 7.1534 7.1534 13.0700 13.0700 14.7473 14.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3194-0.0235 ( 1263 PWs) bands (ev): -5.6280 -5.6280 -3.2803 -3.2803 2.7789 2.7789 3.1238 3.1238 4.4729 4.4729 7.0783 7.0783 7.4896 7.4896 8.1330 8.1330 12.1050 12.1050 14.0868 14.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3194 0.1686 ( 1272 PWs) bands (ev): -5.5962 -5.5962 -2.9704 -2.9704 1.8375 1.8375 2.7129 2.7129 3.4142 3.4142 8.3825 8.3825 9.0927 9.0927 9.3748 9.3748 10.8629 10.8629 15.3265 15.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3194 0.3608 ( 1272 PWs) bands (ev): -5.3421 -5.3421 -3.0529 -3.0529 1.3115 1.3115 2.4370 2.4370 2.9657 2.9657 8.0536 8.0536 9.8656 9.8656 10.8029 10.8029 11.5212 11.5212 15.2618 15.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3194-0.7919 ( 1276 PWs) bands (ev): -5.0119 -5.0119 -3.4476 -3.4476 1.1233 1.1233 2.4800 2.4800 2.9671 2.9671 8.4917 8.4917 9.4037 9.4037 10.9129 10.9129 11.2595 11.2595 15.3789 15.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3194-0.5998 ( 1271 PWs) bands (ev): -4.7904 -4.7904 -3.9429 -3.9429 1.4958 1.4958 2.8822 2.8822 3.4598 3.4598 7.8156 7.8156 8.4740 8.4740 10.1239 10.1239 11.6965 11.6965 14.0489 14.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3194-0.4077 ( 1264 PWs) bands (ev): -4.9662 -4.9662 -4.0839 -4.0839 2.5921 2.5921 3.3899 3.3899 4.4534 4.4534 6.5789 6.5789 6.9675 6.9675 8.3558 8.3558 13.1628 13.1628 14.3302 14.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1412-0.2874 ( 1263 PWs) bands (ev): -5.6280 -5.6280 -3.2803 -3.2803 2.7789 2.7789 3.1238 3.1238 4.4729 4.4729 7.0783 7.0783 7.4896 7.4896 8.1330 8.1330 12.1050 12.1050 14.0868 14.0868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1693 0.1693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1412-0.0953 ( 1261 PWs) bands (ev): -6.0402 -6.0402 -2.8285 -2.8285 2.4004 2.4004 4.0025 4.0025 5.6496 5.6496 6.0079 6.0079 7.1567 7.1567 8.6729 8.6729 12.4304 12.4304 13.7545 13.7545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1412 0.0968 ( 1269 PWs) bands (ev): -6.1150 -6.1150 -2.6282 -2.6282 2.2436 2.2436 3.2604 3.2604 4.8425 4.8425 7.3351 7.3351 8.1782 8.1782 9.3096 9.3096 11.4600 11.4600 14.2493 14.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1412 0.2889 ( 1278 PWs) bands (ev): -5.8547 -5.8547 -2.7638 -2.7638 1.7238 1.7238 3.0630 3.0630 3.6729 3.6729 8.2643 8.2643 9.2918 9.2918 9.6112 9.6112 11.4101 11.4101 15.3592 15.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1412-0.8637 ( 1271 PWs) bands (ev): -5.3186 -5.3186 -3.2549 -3.2549 1.3571 1.3571 2.1995 2.1995 3.9595 3.9595 7.9820 7.9820 9.4626 9.4626 10.5931 10.5931 11.3934 11.3934 14.3533 14.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1412-0.6716 ( 1280 PWs) bands (ev): -4.6544 -4.6544 -4.0036 -4.0036 1.3662 1.3662 2.0530 2.0530 4.2884 4.2884 7.0034 7.0034 9.6696 9.6696 10.5640 10.5640 11.9094 11.9094 12.9202 12.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1412-0.4795 ( 1272 PWs) bands (ev): -4.9421 -4.9421 -3.8680 -3.8680 1.7565 1.7565 2.9866 2.9866 3.9772 3.9772 6.6382 6.6382 8.7375 8.7375 9.5304 9.5304 12.0129 12.0129 14.2660 14.2661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0369-0.3593 ( 1272 PWs) bands (ev): -5.5962 -5.5962 -2.9704 -2.9704 1.8375 1.8375 2.7129 2.7129 3.4142 3.4142 8.3825 8.3825 9.0927 9.0927 9.3748 9.3748 10.8629 10.8629 15.3265 15.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0369-0.1672 ( 1269 PWs) bands (ev): -6.1150 -6.1150 -2.6282 -2.6282 2.2436 2.2436 3.2604 3.2604 4.8425 4.8425 7.3351 7.3351 8.1782 8.1782 9.3096 9.3096 11.4600 11.4600 14.2493 14.2493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0369 0.0249 ( 1265 PWs) bands (ev): -6.3373 -6.3373 -2.6925 -2.6925 2.7835 2.7835 4.3893 4.3893 5.9057 5.9057 6.2891 6.2891 7.0068 7.0068 8.9808 8.9808 12.5459 12.5459 13.4030 13.4030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0369 0.2170 ( 1274 PWs) bands (ev): -6.2184 -6.2184 -2.8988 -2.8988 2.9868 2.9868 3.8643 3.8643 5.0440 5.0440 7.2877 7.2877 7.8227 7.8227 8.4162 8.4162 12.0462 12.0462 14.6253 14.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0369-0.9356 ( 1270 PWs) bands (ev): -5.7844 -5.7844 -3.1425 -3.1425 1.9269 1.9269 2.9305 2.9305 5.3009 5.3009 6.7276 6.7276 9.0899 9.0899 9.5768 9.5768 12.2684 12.2684 13.5929 13.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0369-0.7435 ( 1268 PWs) bands (ev): -5.1718 -5.1718 -3.5212 -3.5212 1.3573 1.3573 2.1514 2.1514 4.7367 4.7367 7.0122 7.0122 9.5658 9.5658 10.5604 10.5604 12.0651 12.0651 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0369-0.5514 ( 1276 PWs) bands (ev): -5.0167 -5.0167 -3.5643 -3.5643 1.4125 1.4125 2.2485 2.2485 3.6243 3.6243 7.7872 7.7872 9.3394 9.3394 10.3025 10.3025 11.3876 11.3876 14.7584 14.7585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151-0.4311 ( 1272 PWs) bands (ev): -5.3421 -5.3421 -3.0529 -3.0529 1.3115 1.3115 2.4370 2.4370 2.9657 2.9657 8.0536 8.0536 9.8656 9.8656 10.8029 10.8029 11.5212 11.5212 15.2619 15.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151-0.2390 ( 1278 PWs) bands (ev): -5.8547 -5.8547 -2.7638 -2.7638 1.7238 1.7238 3.0630 3.0630 3.6729 3.6729 8.2643 8.2643 9.2918 9.2918 9.6112 9.6112 11.4101 11.4101 15.3593 15.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151-0.0469 ( 1274 PWs) bands (ev): -6.2184 -6.2184 -2.8988 -2.8988 2.9868 2.9868 3.8643 3.8643 5.0440 5.0440 7.2877 7.2877 7.8227 7.8227 8.4162 8.4162 12.0462 12.0462 14.6253 14.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151 0.1452 ( 1283 PWs) bands (ev): -6.2911 -6.2911 -3.1195 -3.1195 4.1986 4.1986 4.8733 4.8733 5.2627 5.2627 6.5030 6.5030 7.0229 7.0229 7.1917 7.1917 13.0121 13.0121 14.7765 14.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151-1.0074 ( 1275 PWs) bands (ev): -6.0596 -6.0596 -3.2031 -3.2031 2.8279 2.8279 4.1072 4.1072 5.3415 5.3415 6.8971 6.8971 7.3670 7.3670 8.7470 8.7470 12.9079 12.9079 14.4035 14.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151-0.8153 ( 1271 PWs) bands (ev): -5.5921 -5.5921 -3.2335 -3.2335 1.4712 1.4712 3.2649 3.2649 4.0516 4.0516 7.9712 7.9712 8.6321 8.6321 10.3912 10.3912 11.7103 11.7103 14.4752 14.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2151-0.6232 ( 1271 PWs) bands (ev): -5.1649 -5.1649 -3.3254 -3.3254 1.0948 1.0948 2.6262 2.6262 3.1219 3.1219 8.1104 8.1104 9.5066 9.5066 11.1920 11.1920 11.3602 11.3602 15.4879 15.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539 0.0000 ( 1276 PWs) bands (ev): -5.0119 -5.0119 -3.4476 -3.4476 1.1233 1.1233 2.4800 2.4800 2.9671 2.9671 8.4917 8.4917 9.4037 9.4037 10.9129 10.9129 11.2595 11.2595 15.3790 15.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539 0.1921 ( 1271 PWs) bands (ev): -5.3186 -5.3186 -3.2549 -3.2549 1.3571 1.3571 2.1995 2.1995 3.9595 3.9595 7.9820 7.9820 9.4626 9.4626 10.5931 10.5931 11.3934 11.3934 14.3533 14.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539 0.3842 ( 1270 PWs) bands (ev): -5.7844 -5.7844 -3.1425 -3.1425 1.9269 1.9269 2.9305 2.9305 5.3009 5.3009 6.7276 6.7276 9.0899 9.0899 9.5768 9.5768 12.2684 12.2684 13.5929 13.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539 0.5763 ( 1275 PWs) bands (ev): -6.0596 -6.0596 -3.2031 -3.2031 2.8279 2.8279 4.1072 4.1072 5.3415 5.3415 6.8971 6.8971 7.3670 7.3670 8.7470 8.7470 12.9079 12.9079 14.4033 14.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539-0.5763 ( 1275 PWs) bands (ev): -6.0596 -6.0596 -3.2031 -3.2031 2.8279 2.8279 4.1072 4.1072 5.3415 5.3415 6.8971 6.8971 7.3670 7.3670 8.7470 8.7470 12.9079 12.9079 14.4034 14.4035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539-0.3842 ( 1270 PWs) bands (ev): -5.7844 -5.7844 -3.1425 -3.1425 1.9269 1.9269 2.9305 2.9305 5.3009 5.3009 6.7276 6.7276 9.0899 9.0899 9.5768 9.5768 12.2684 12.2684 13.5929 13.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8539-0.1921 ( 1271 PWs) bands (ev): -5.3186 -5.3186 -3.2549 -3.2549 1.3571 1.3571 2.1995 2.1995 3.9595 3.9595 7.9820 7.9820 9.4626 9.4626 10.5931 10.5931 11.3934 11.3934 14.3533 14.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757-0.0719 ( 1271 PWs) bands (ev): -4.7904 -4.7904 -3.9429 -3.9429 1.4958 1.4958 2.8822 2.8822 3.4598 3.4598 7.8156 7.8156 8.4740 8.4740 10.1239 10.1239 11.6965 11.6965 14.0489 14.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757 0.1203 ( 1280 PWs) bands (ev): -4.6544 -4.6544 -4.0036 -4.0036 1.3662 1.3662 2.0530 2.0530 4.2884 4.2884 7.0034 7.0034 9.6696 9.6696 10.5640 10.5640 11.9094 11.9094 12.9202 12.9202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757 0.3124 ( 1268 PWs) bands (ev): -5.1718 -5.1718 -3.5212 -3.5212 1.3573 1.3573 2.1514 2.1514 4.7367 4.7367 7.0122 7.0122 9.5658 9.5658 10.5604 10.5604 12.0651 12.0651 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757 0.5045 ( 1271 PWs) bands (ev): -5.5921 -5.5921 -3.2335 -3.2335 1.4712 1.4712 3.2649 3.2649 4.0516 4.0516 7.9712 7.9712 8.6321 8.6321 10.3912 10.3912 11.7103 11.7103 14.4752 14.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757-0.6482 ( 1270 PWs) bands (ev): -5.7844 -5.7844 -3.1425 -3.1425 1.9269 1.9269 2.9305 2.9305 5.3009 5.3009 6.7276 6.7276 9.0899 9.0899 9.5768 9.5768 12.2684 12.2684 13.5929 13.5929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757-0.4561 ( 1277 PWs) bands (ev): -5.6992 -5.6992 -3.2162 -3.2162 1.6705 1.6705 3.6704 3.6704 4.7635 4.7635 7.1354 7.1354 7.7362 7.7362 10.0401 10.0401 12.8433 12.8434 13.1502 13.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6757-0.2640 ( 1263 PWs) bands (ev): -5.3398 -5.3398 -3.5001 -3.5001 1.9409 1.9409 2.5067 2.5067 4.9056 4.9056 6.7402 6.7402 8.8552 8.8552 9.2129 9.2129 12.2097 12.2097 13.2367 13.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4975-0.1437 ( 1264 PWs) bands (ev): -4.9662 -4.9662 -4.0839 -4.0839 2.5921 2.5921 3.3899 3.3899 4.4534 4.4534 6.5789 6.5789 6.9675 6.9675 8.3558 8.3558 13.1628 13.1628 14.3302 14.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4975 0.0484 ( 1272 PWs) bands (ev): -4.9421 -4.9421 -3.8680 -3.8680 1.7565 1.7565 2.9866 2.9866 3.9772 3.9772 6.6382 6.6382 8.7375 8.7375 9.5304 9.5304 12.0129 12.0129 14.2660 14.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4975 0.2405 ( 1276 PWs) bands (ev): -5.0167 -5.0167 -3.5643 -3.5643 1.4125 1.4125 2.2485 2.2485 3.6243 3.6243 7.7872 7.7872 9.3394 9.3394 10.3025 10.3025 11.3876 11.3876 14.7584 14.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4975 0.4326 ( 1271 PWs) bands (ev): -5.1649 -5.1649 -3.3254 -3.3254 1.0948 1.0948 2.6262 2.6262 3.1219 3.1219 8.1104 8.1104 9.5066 9.5066 11.1920 11.1920 11.3602 11.3602 15.4879 15.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4975-0.7200 ( 1271 PWs) bands (ev): -5.3186 -5.3186 -3.2549 -3.2549 1.3571 1.3571 2.1995 2.1995 3.9595 3.9595 7.9820 7.9820 9.4626 9.4626 10.5931 10.5931 11.3934 11.3934 14.3533 14.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4975-0.5279 ( 1263 PWs) bands (ev): -5.3398 -5.3398 -3.5001 -3.5001 1.9409 1.9409 2.5067 2.5067 4.9056 4.9056 6.7402 6.7402 8.8552 8.8552 9.2129 9.2129 12.2097 12.2097 13.2367 13.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4975-0.3358 ( 1269 PWs) bands (ev): -5.1774 -5.1774 -3.8943 -3.8943 2.4793 2.4793 3.5495 3.5495 4.7306 4.7306 6.5605 6.5605 7.3961 7.3961 7.7974 7.7974 12.7693 12.7693 14.4748 14.4748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4680 ev ! total energy = -57.03513420 Ry Harris-Foulkes estimate = -57.03513420 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.39878904 Ry hartree contribution = 1.94167565 Ry xc contribution = -33.22781668 Ry ewald contribution = -34.14774794 Ry smearing contrib. (-TS) = -0.00003427 Ry convergence has been achieved in 6 iterations Writing output data file Te.save init_run : 1.34s CPU 1.42s WALL ( 1 calls) electrons : 27.09s CPU 28.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.81s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 22.41s CPU 23.40s WALL ( 7 calls) sum_band : 4.53s CPU 4.61s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.16s CPU 0.16s WALL ( 7 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 2580 calls) cegterg : 21.51s CPU 22.21s WALL ( 1204 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.37s WALL ( 1204 calls) addusdens : 0.04s CPU 0.04s WALL ( 7 calls) Called by *egterg: h_psi : 10.30s CPU 10.85s WALL ( 5424 calls) s_psi : 0.68s CPU 0.61s WALL ( 5424 calls) g_psi : 0.02s CPU 0.02s WALL ( 4048 calls) cdiaghg : 9.50s CPU 9.73s WALL ( 5080 calls) cegterg:over : 0.54s CPU 0.50s WALL ( 4048 calls) cegterg:upda : 0.43s CPU 0.45s WALL ( 4048 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 1204 calls) cdiaghg:chol : 0.55s CPU 0.54s WALL ( 5080 calls) cdiaghg:inve : 0.09s CPU 0.12s WALL ( 5080 calls) cdiaghg:para : 0.67s CPU 0.73s WALL ( 10160 calls) Called by h_psi: h_psi:vloc : 8.96s CPU 9.44s WALL ( 5424 calls) h_psi:vnl : 1.34s CPU 1.39s WALL ( 5424 calls) add_vuspsi : 0.83s CPU 0.80s WALL ( 5424 calls) General routines calbec : 0.63s CPU 0.75s WALL ( 6628 calls) fft : 0.01s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 10.20s CPU 10.75s WALL ( 319320 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 6.44s CPU 6.79s WALL ( 319587 calls) PWSCF : 31.40s CPU 35.44s WALL This run was terminated on: 21:17:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=