Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:47 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 32 26 8 702 525 90 Max 33 27 9 705 544 93 Sum 1159 967 297 25325 19185 3293 bravais-lattice index = 14 lattice parameter (alat) = 8.8796 a.u. unit-cell volume = 455.2054 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 8.879615 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.551706 celldm(5)= 0.551706 celldm(6)= 0.551706 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.551706 0.834039 0.000000 ) a(3) = ( 0.551706 0.296541 0.779541 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.661488 -0.456099 ) b(2) = ( 0.000000 1.198985 -0.456099 ) b(3) = ( 0.000000 0.000000 1.282807 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 H 1.00 1.00790 H( 1.00) Al 3.00 26.98150 Al( 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 0.1832581), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3665162), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5497742), wk = 0.0058309 k( 5) = ( 0.0000000 0.1712836 -0.0651571), wk = 0.0058309 k( 6) = ( 0.0000000 0.1712836 0.1181010), wk = 0.0058309 k( 7) = ( 0.0000000 0.1712836 0.3013591), wk = 0.0058309 k( 8) = ( 0.0000000 0.1712836 0.4846172), wk = 0.0058309 k( 9) = ( 0.0000000 0.1712836 -0.6149313), wk = 0.0058309 k( 10) = ( 0.0000000 0.1712836 -0.4316732), wk = 0.0058309 k( 11) = ( 0.0000000 0.1712836 -0.2484151), wk = 0.0058309 k( 12) = ( 0.0000000 0.3425672 -0.1303141), wk = 0.0058309 k( 13) = ( 0.0000000 0.3425672 0.0529440), wk = 0.0058309 k( 14) = ( 0.0000000 0.3425672 0.2362020), wk = 0.0058309 k( 15) = ( 0.0000000 0.3425672 0.4194601), wk = 0.0058309 k( 16) = ( 0.0000000 0.3425672 -0.6800884), wk = 0.0058309 k( 17) = ( 0.0000000 0.3425672 -0.4968303), wk = 0.0058309 k( 18) = ( 0.0000000 0.3425672 -0.3135722), wk = 0.0058309 k( 19) = ( 0.0000000 0.5138509 -0.1954712), wk = 0.0058309 k( 20) = ( 0.0000000 0.5138509 -0.0122131), wk = 0.0058309 k( 21) = ( 0.0000000 0.5138509 0.1710450), wk = 0.0058309 k( 22) = ( 0.0000000 0.5138509 0.3543030), wk = 0.0058309 k( 23) = ( 0.0000000 0.5138509 -0.7452454), wk = 0.0058309 k( 24) = ( 0.0000000 0.5138509 -0.5619873), wk = 0.0058309 k( 25) = ( 0.0000000 0.5138509 -0.3787293), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0944982 -0.0651571), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0944982 0.1181010), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0944982 0.3013591), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0944982 0.4846172), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0944982 -0.6149313), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0944982 -0.4316732), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0944982 -0.2484151), wk = 0.0058309 k( 33) = ( 0.1428571 0.0767854 -0.1303141), wk = 0.0058309 k( 34) = ( 0.1428571 0.0767854 0.0529440), wk = 0.0058309 k( 35) = ( 0.1428571 0.0767854 0.2362020), wk = 0.0058309 k( 36) = ( 0.1428571 0.0767854 0.4194601), wk = 0.0058309 k( 37) = ( 0.1428571 0.0767854 -0.6800884), wk = 0.0058309 k( 38) = ( 0.1428571 0.0767854 -0.4968303), wk = 0.0058309 k( 39) = ( 0.1428571 0.0767854 -0.3135722), wk = 0.0058309 k( 40) = ( 0.1428571 0.2480690 -0.1954712), wk = 0.0058309 k( 41) = ( 0.1428571 0.2480690 -0.0122131), wk = 0.0058309 k( 42) = ( 0.1428571 0.2480690 0.1710450), wk = 0.0058309 k( 43) = ( 0.1428571 0.2480690 0.3543030), wk = 0.0058309 k( 44) = ( 0.1428571 0.2480690 -0.7452454), wk = 0.0058309 k( 45) = ( 0.1428571 0.2480690 -0.5619873), wk = 0.0058309 k( 46) = ( 0.1428571 0.2480690 -0.3787293), wk = 0.0058309 k( 47) = ( 0.1428571 0.4193526 -0.2606282), wk = 0.0058309 k( 48) = ( 0.1428571 0.4193526 -0.0773702), wk = 0.0058309 k( 49) = ( 0.1428571 0.4193526 0.1058879), wk = 0.0058309 k( 50) = ( 0.1428571 0.4193526 0.2891460), wk = 0.0058309 k( 51) = ( 0.1428571 0.4193526 -0.8104025), wk = 0.0058309 k( 52) = ( 0.1428571 0.4193526 -0.6271444), wk = 0.0058309 k( 53) = ( 0.1428571 0.4193526 -0.4438863), wk = 0.0058309 k( 54) = ( 0.1428571 -0.6083491 0.1303141), wk = 0.0058309 k( 55) = ( 0.1428571 -0.6083491 0.3135722), wk = 0.0058309 k( 56) = ( 0.1428571 -0.6083491 0.4968303), wk = 0.0058309 k( 57) = ( 0.1428571 -0.6083491 0.6800884), wk = 0.0058309 k( 58) = ( 0.1428571 -0.6083491 -0.4194601), wk = 0.0058309 k( 59) = ( 0.1428571 -0.6083491 -0.2362020), wk = 0.0058309 k( 60) = ( 0.1428571 -0.6083491 -0.0529440), wk = 0.0058309 k( 61) = ( 0.1428571 -0.4370655 0.0651571), wk = 0.0058309 k( 62) = ( 0.1428571 -0.4370655 0.2484151), wk = 0.0058309 k( 63) = ( 0.1428571 -0.4370655 0.4316732), wk = 0.0058309 k( 64) = ( 0.1428571 -0.4370655 0.6149313), wk = 0.0058309 k( 65) = ( 0.1428571 -0.4370655 -0.4846172), wk = 0.0058309 k( 66) = ( 0.1428571 -0.4370655 -0.3013591), wk = 0.0058309 k( 67) = ( 0.1428571 -0.4370655 -0.1181010), wk = 0.0058309 k( 68) = ( 0.1428571 -0.2657819 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.2657819 0.1832581), wk = 0.0058309 k( 70) = ( 0.1428571 -0.2657819 0.3665162), wk = 0.0058309 k( 71) = ( 0.1428571 -0.2657819 0.5497742), wk = 0.0058309 k( 72) = ( 0.1428571 -0.2657819 -0.5497742), wk = 0.0058309 k( 73) = ( 0.1428571 -0.2657819 -0.3665162), wk = 0.0058309 k( 74) = ( 0.1428571 -0.2657819 -0.1832581), wk = 0.0058309 k( 75) = ( 0.2857143 -0.1889965 -0.1303141), wk = 0.0058309 k( 76) = ( 0.2857143 -0.1889965 0.0529440), wk = 0.0058309 k( 77) = ( 0.2857143 -0.1889965 0.2362020), wk = 0.0058309 k( 78) = ( 0.2857143 -0.1889965 0.4194601), wk = 0.0058309 k( 79) = ( 0.2857143 -0.1889965 -0.6800884), wk = 0.0058309 k( 80) = ( 0.2857143 -0.1889965 -0.4968303), wk = 0.0058309 k( 81) = ( 0.2857143 -0.1889965 -0.3135722), wk = 0.0058309 k( 82) = ( 0.2857143 -0.0177128 -0.1954712), wk = 0.0058309 k( 83) = ( 0.2857143 -0.0177128 -0.0122131), wk = 0.0058309 k( 84) = ( 0.2857143 -0.0177128 0.1710450), wk = 0.0058309 k( 85) = ( 0.2857143 -0.0177128 0.3543030), wk = 0.0058309 k( 86) = ( 0.2857143 -0.0177128 -0.7452454), wk = 0.0058309 k( 87) = ( 0.2857143 -0.0177128 -0.5619873), wk = 0.0058309 k( 88) = ( 0.2857143 -0.0177128 -0.3787293), wk = 0.0058309 k( 89) = ( 0.2857143 0.1535708 -0.2606282), wk = 0.0058309 k( 90) = ( 0.2857143 0.1535708 -0.0773702), wk = 0.0058309 k( 91) = ( 0.2857143 0.1535708 0.1058879), wk = 0.0058309 k( 92) = ( 0.2857143 0.1535708 0.2891460), wk = 0.0058309 k( 93) = ( 0.2857143 0.1535708 -0.8104025), wk = 0.0058309 k( 94) = ( 0.2857143 0.1535708 -0.6271444), wk = 0.0058309 k( 95) = ( 0.2857143 0.1535708 -0.4438863), wk = 0.0058309 k( 96) = ( 0.2857143 0.3248544 -0.3257853), wk = 0.0058309 k( 97) = ( 0.2857143 0.3248544 -0.1425272), wk = 0.0058309 k( 98) = ( 0.2857143 0.3248544 0.0407308), wk = 0.0058309 k( 99) = ( 0.2857143 0.3248544 0.2239889), wk = 0.0058309 k( 100) = ( 0.2857143 0.3248544 -0.8755595), wk = 0.0058309 k( 101) = ( 0.2857143 0.3248544 -0.6923015), wk = 0.0058309 k( 102) = ( 0.2857143 0.3248544 -0.5090434), wk = 0.0058309 k( 103) = ( 0.2857143 -0.7028473 0.0651571), wk = 0.0058309 k( 104) = ( 0.2857143 -0.7028473 0.2484151), wk = 0.0058309 k( 105) = ( 0.2857143 -0.7028473 0.4316732), wk = 0.0058309 k( 106) = ( 0.2857143 -0.7028473 0.6149313), wk = 0.0058309 k( 107) = ( 0.2857143 -0.7028473 -0.4846172), wk = 0.0058309 k( 108) = ( 0.2857143 -0.7028473 -0.3013591), wk = 0.0058309 k( 109) = ( 0.2857143 -0.7028473 -0.1181010), wk = 0.0058309 k( 110) = ( 0.2857143 -0.5315637 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.5315637 0.1832581), wk = 0.0058309 k( 112) = ( 0.2857143 -0.5315637 0.3665162), wk = 0.0058309 k( 113) = ( 0.2857143 -0.5315637 0.5497742), wk = 0.0058309 k( 114) = ( 0.2857143 -0.5315637 -0.5497742), wk = 0.0058309 k( 115) = ( 0.2857143 -0.5315637 -0.3665162), wk = 0.0058309 k( 116) = ( 0.2857143 -0.5315637 -0.1832581), wk = 0.0058309 k( 117) = ( 0.2857143 -0.3602801 -0.0651571), wk = 0.0058309 k( 118) = ( 0.2857143 -0.3602801 0.1181010), wk = 0.0058309 k( 119) = ( 0.2857143 -0.3602801 0.3013591), wk = 0.0058309 k( 120) = ( 0.2857143 -0.3602801 0.4846172), wk = 0.0058309 k( 121) = ( 0.2857143 -0.3602801 -0.6149313), wk = 0.0058309 k( 122) = ( 0.2857143 -0.3602801 -0.4316732), wk = 0.0058309 k( 123) = ( 0.2857143 -0.3602801 -0.2484151), wk = 0.0058309 k( 124) = ( 0.4285714 -0.2834947 -0.1954712), wk = 0.0058309 k( 125) = ( 0.4285714 -0.2834947 -0.0122131), wk = 0.0058309 k( 126) = ( 0.4285714 -0.2834947 0.1710450), wk = 0.0058309 k( 127) = ( 0.4285714 -0.2834947 0.3543030), wk = 0.0058309 k( 128) = ( 0.4285714 -0.2834947 -0.7452454), wk = 0.0058309 k( 129) = ( 0.4285714 -0.2834947 -0.5619873), wk = 0.0058309 k( 130) = ( 0.4285714 -0.2834947 -0.3787293), wk = 0.0058309 k( 131) = ( 0.4285714 -0.1122111 -0.2606282), wk = 0.0058309 k( 132) = ( 0.4285714 -0.1122111 -0.0773702), wk = 0.0058309 k( 133) = ( 0.4285714 -0.1122111 0.1058879), wk = 0.0058309 k( 134) = ( 0.4285714 -0.1122111 0.2891460), wk = 0.0058309 k( 135) = ( 0.4285714 -0.1122111 -0.8104025), wk = 0.0058309 k( 136) = ( 0.4285714 -0.1122111 -0.6271444), wk = 0.0058309 k( 137) = ( 0.4285714 -0.1122111 -0.4438863), wk = 0.0058309 k( 138) = ( 0.4285714 0.0590725 -0.3257853), wk = 0.0058309 k( 139) = ( 0.4285714 0.0590725 -0.1425272), wk = 0.0058309 k( 140) = ( 0.4285714 0.0590725 0.0407308), wk = 0.0058309 k( 141) = ( 0.4285714 0.0590725 0.2239889), wk = 0.0058309 k( 142) = ( 0.4285714 0.0590725 -0.8755595), wk = 0.0058309 k( 143) = ( 0.4285714 0.0590725 -0.6923015), wk = 0.0058309 k( 144) = ( 0.4285714 0.0590725 -0.5090434), wk = 0.0058309 k( 145) = ( 0.4285714 0.2303562 -0.3909424), wk = 0.0058309 k( 146) = ( 0.4285714 0.2303562 -0.2076843), wk = 0.0058309 k( 147) = ( 0.4285714 0.2303562 -0.0244262), wk = 0.0058309 k( 148) = ( 0.4285714 0.2303562 0.1588319), wk = 0.0058309 k( 149) = ( 0.4285714 0.2303562 -0.9407166), wk = 0.0058309 k( 150) = ( 0.4285714 0.2303562 -0.7574585), wk = 0.0058309 k( 151) = ( 0.4285714 0.2303562 -0.5742004), wk = 0.0058309 k( 152) = ( 0.4285714 -0.7973456 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.7973456 0.1832581), wk = 0.0058309 k( 154) = ( 0.4285714 -0.7973456 0.3665162), wk = 0.0058309 k( 155) = ( 0.4285714 -0.7973456 0.5497742), wk = 0.0058309 k( 156) = ( 0.4285714 -0.7973456 -0.5497742), wk = 0.0058309 k( 157) = ( 0.4285714 -0.7973456 -0.3665162), wk = 0.0058309 k( 158) = ( 0.4285714 -0.7973456 -0.1832581), wk = 0.0058309 k( 159) = ( 0.4285714 -0.6260620 -0.0651571), wk = 0.0058309 k( 160) = ( 0.4285714 -0.6260620 0.1181010), wk = 0.0058309 k( 161) = ( 0.4285714 -0.6260620 0.3013591), wk = 0.0058309 k( 162) = ( 0.4285714 -0.6260620 0.4846172), wk = 0.0058309 k( 163) = ( 0.4285714 -0.6260620 -0.6149313), wk = 0.0058309 k( 164) = ( 0.4285714 -0.6260620 -0.4316732), wk = 0.0058309 k( 165) = ( 0.4285714 -0.6260620 -0.2484151), wk = 0.0058309 k( 166) = ( 0.4285714 -0.4547783 -0.1303141), wk = 0.0058309 k( 167) = ( 0.4285714 -0.4547783 0.0529440), wk = 0.0058309 k( 168) = ( 0.4285714 -0.4547783 0.2362020), wk = 0.0058309 k( 169) = ( 0.4285714 -0.4547783 0.4194601), wk = 0.0058309 k( 170) = ( 0.4285714 -0.4547783 -0.6800884), wk = 0.0058309 k( 171) = ( 0.4285714 -0.4547783 -0.4968303), wk = 0.0058309 k( 172) = ( 0.4285714 -0.4547783 -0.3135722), 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: 25325 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19185 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 156, 20) NL pseudopotentials 0.10 Mb ( 78, 80) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 705) G-vector shells 0.00 Mb ( 576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 156, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.05 Mb ( 80, 2, 20) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 11.99542, renormalised to 12.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 11.8 secs total energy = -17.06259065 Ry Harris-Foulkes estimate = -17.17665781 Ry estimated scf accuracy < 0.32811806 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 16.2 secs total energy = -17.07859152 Ry Harris-Foulkes estimate = -17.07936043 Ry estimated scf accuracy < 0.00700264 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22.6 secs total energy = -17.07973427 Ry Harris-Foulkes estimate = -17.07972897 Ry estimated scf accuracy < 0.00017676 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.7 total cpu time spent up to now is 29.8 secs total energy = -17.07975744 Ry Harris-Foulkes estimate = -17.07976962 Ry estimated scf accuracy < 0.00002613 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 34.1 secs total energy = -17.07975901 Ry Harris-Foulkes estimate = -17.07975921 Ry estimated scf accuracy < 0.00000098 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-09, avg # of iterations = 2.5 total cpu time spent up to now is 40.0 secs total energy = -17.07975928 Ry Harris-Foulkes estimate = -17.07975930 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 45.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2387 PWs) bands (ev): -7.5972 -7.5972 -1.3278 -1.3278 -0.7013 -0.7013 -0.6912 -0.6912 0.9944 0.9944 0.9944 0.9944 3.3666 3.3666 7.0614 7.0614 7.0799 7.0799 7.0814 7.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1833 ( 2387 PWs) bands (ev): -7.3981 -7.3981 -1.5883 -1.5883 -1.1489 -1.1489 -0.7372 -0.7372 0.7399 0.7399 0.8619 0.8619 3.8632 3.8632 6.7622 6.7622 6.9034 6.9034 7.4365 7.4365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3665 ( 2392 PWs) bands (ev): -6.8068 -6.8068 -3.0363 -3.0363 -1.0167 -1.0167 -0.7754 -0.7754 0.1993 0.1993 0.4536 0.4536 4.5465 4.5465 6.0067 6.0067 7.2626 7.2627 7.7527 7.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5498 ( 2405 PWs) bands (ev): -5.8437 -5.8437 -4.5535 -4.5535 -0.7074 -0.7074 -0.6903 -0.6903 -0.2595 -0.2595 -0.0826 -0.0826 4.9159 4.9159 5.3410 5.3410 8.3298 8.3298 8.6883 8.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1713-0.0652 ( 2387 PWs) bands (ev): -7.3981 -7.3981 -1.5883 -1.5883 -1.1489 -1.1489 -0.7372 -0.7372 0.7399 0.7399 0.8619 0.8619 3.8632 3.8632 6.7622 6.7622 6.9033 6.9033 7.4365 7.4365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1713 0.1181 ( 2393 PWs) bands (ev): -7.3408 -7.3408 -1.6051 -1.6051 -1.0870 -1.0870 -1.0202 -1.0202 0.3814 0.3814 1.0369 1.0369 4.1893 4.1893 6.9309 6.9309 7.0491 7.0491 7.5628 7.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1713 0.3014 ( 2398 PWs) bands (ev): -6.8915 -6.8915 -2.4696 -2.4696 -1.4755 -1.4755 -0.8961 -0.8961 -0.3416 -0.3416 0.9632 0.9632 5.0196 5.0196 6.6460 6.6460 7.1008 7.1008 7.7694 7.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1713 0.4846 ( 2406 PWs) bands (ev): -6.0667 -6.0667 -3.9262 -3.9262 -1.3508 -1.3508 -1.0525 -1.0525 -0.6936 -0.6936 0.6706 0.6706 5.6004 5.6004 6.0521 6.0521 7.6469 7.6469 8.7832 8.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1713-0.6149 ( 2409 PWs) bands (ev): -5.2751 -5.2751 -4.9063 -4.9063 -1.5000 -1.5000 -0.9771 -0.9771 -0.4096 -0.4096 0.2428 0.2428 5.4853 5.4853 6.0942 6.0942 8.2907 8.2907 9.0355 9.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1713-0.4317 ( 2407 PWs) bands (ev): -6.3436 -6.3436 -3.5059 -3.5059 -1.6584 -1.6584 -0.4564 -0.4564 -0.3232 -0.3232 0.2069 0.2069 5.0880 5.0880 6.4304 6.4304 7.4412 7.4412 7.9514 7.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1713-0.2484 ( 2409 PWs) bands (ev): -7.0617 -7.0617 -2.1652 -2.1652 -1.4698 -1.4698 -0.7371 -0.7371 0.2751 0.2751 0.6301 0.6301 4.4043 4.4043 6.5201 6.5201 7.0816 7.0816 7.6179 7.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3426-0.1303 ( 2392 PWs) bands (ev): -6.8068 -6.8068 -3.0363 -3.0363 -1.0167 -1.0167 -0.7754 -0.7754 0.1993 0.1993 0.4536 0.4536 4.5465 4.5465 6.0067 6.0067 7.2626 7.2626 7.7527 7.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3426 0.0529 ( 2398 PWs) bands (ev): -6.8915 -6.8915 -2.4696 -2.4696 -1.4755 -1.4755 -0.8961 -0.8961 -0.3416 -0.3416 0.9632 0.9632 5.0196 5.0196 6.6460 6.6460 7.1008 7.1008 7.7694 7.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3426 0.2362 ( 2399 PWs) bands (ev): -6.5964 -6.5964 -2.1420 -2.1420 -1.6815 -1.6815 -1.5863 -1.5863 -1.2641 -1.2641 1.0638 1.0638 5.9262 5.9262 6.9257 6.9257 8.0125 8.0125 8.2876 8.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3426 0.4195 ( 2399 PWs) bands (ev): -5.9434 -5.9434 -3.1146 -3.1146 -2.1258 -2.1258 -1.8259 -1.8259 -1.2771 -1.2771 1.0524 1.0524 6.6538 6.6538 7.0034 7.0034 7.7653 7.7653 9.2967 9.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3426-0.6801 ( 2405 PWs) bands (ev): -5.0069 -5.0069 -4.4035 -4.4035 -2.6308 -2.6308 -1.5937 -1.5937 -0.8872 -0.8872 0.8622 0.8622 6.8286 6.8286 7.4107 7.4107 7.8457 7.8457 9.1324 9.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3426-0.4968 ( 2413 PWs) bands (ev): -5.5239 -5.5239 -4.0563 -4.0563 -2.5511 -2.5511 -1.0959 -1.0959 -0.4269 -0.4269 0.4005 0.4005 6.1855 6.1855 6.9106 6.9106 8.6005 8.6005 8.8864 8.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3426-0.3136 ( 2407 PWs) bands (ev): -6.3436 -6.3436 -3.5059 -3.5059 -1.6584 -1.6584 -0.4564 -0.4564 -0.3232 -0.3232 0.2069 0.2069 5.0880 5.0880 6.4304 6.4304 7.4412 7.4412 7.9514 7.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5139-0.1955 ( 2405 PWs) bands (ev): -5.8437 -5.8437 -4.5535 -4.5535 -0.7074 -0.7074 -0.6903 -0.6903 -0.2595 -0.2595 -0.0826 -0.0826 4.9159 4.9159 5.3410 5.3410 8.3298 8.3298 8.6883 8.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5139-0.0122 ( 2406 PWs) bands (ev): -6.0667 -6.0667 -3.9262 -3.9262 -1.3508 -1.3508 -1.0525 -1.0525 -0.6936 -0.6936 0.6706 0.6706 5.6004 5.6004 6.0521 6.0521 7.6469 7.6469 8.7832 8.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5139 0.1710 ( 2399 PWs) bands (ev): -5.9434 -5.9434 -3.1146 -3.1146 -2.1258 -2.1258 -1.8259 -1.8259 -1.2771 -1.2771 1.0524 1.0524 6.6538 6.6538 7.0034 7.0034 7.7653 7.7653 9.2967 9.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5139 0.3543 ( 2406 PWs) bands (ev): -5.5361 -5.5361 -3.0213 -3.0213 -2.5074 -2.5074 -2.0302 -2.0302 -1.9084 -1.9084 1.0457 1.0457 6.6704 6.6704 8.0294 8.0294 8.9192 8.9192 8.9722 8.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5139-0.7452 ( 2393 PWs) bands (ev): -5.1077 -5.1077 -3.3553 -3.3553 -3.2896 -3.2896 -1.9616 -1.9616 -1.4530 -1.4530 1.0795 1.0795 6.7813 6.7813 8.2889 8.2889 8.3709 8.3709 9.7442 9.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5139-0.5620 ( 2405 PWs) bands (ev): -5.0069 -5.0069 -4.4035 -4.4035 -2.6308 -2.6308 -1.5937 -1.5937 -0.8872 -0.8872 0.8622 0.8622 6.8286 6.8286 7.4107 7.4107 7.8457 7.8457 9.1324 9.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5139-0.3787 ( 2409 PWs) bands (ev): -5.2751 -5.2751 -4.9063 -4.9063 -1.5000 -1.5000 -0.9771 -0.9771 -0.4096 -0.4096 0.2428 0.2428 5.4853 5.4853 6.0942 6.0942 8.2907 8.2907 9.0355 9.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945-0.0652 ( 2387 PWs) bands (ev): -7.3981 -7.3981 -1.5883 -1.5883 -1.1489 -1.1489 -0.7372 -0.7372 0.7399 0.7399 0.8619 0.8619 3.8632 3.8632 6.7622 6.7622 6.9033 6.9033 7.4365 7.4365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945 0.1181 ( 2393 PWs) bands (ev): -7.3408 -7.3408 -1.6051 -1.6051 -1.0870 -1.0870 -1.0202 -1.0202 0.3814 0.3814 1.0369 1.0369 4.1893 4.1893 6.9309 6.9309 7.0491 7.0491 7.5628 7.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945 0.3014 ( 2398 PWs) bands (ev): -6.8915 -6.8915 -2.4696 -2.4696 -1.4755 -1.4755 -0.8961 -0.8961 -0.3416 -0.3416 0.9632 0.9632 5.0196 5.0196 6.6460 6.6460 7.1008 7.1008 7.7694 7.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945 0.4846 ( 2406 PWs) bands (ev): -6.0667 -6.0667 -3.9262 -3.9262 -1.3508 -1.3508 -1.0525 -1.0525 -0.6936 -0.6936 0.6706 0.6706 5.6004 5.6004 6.0521 6.0521 7.6469 7.6469 8.7832 8.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945-0.6149 ( 2409 PWs) bands (ev): -5.2751 -5.2751 -4.9063 -4.9063 -1.5000 -1.5000 -0.9771 -0.9771 -0.4096 -0.4096 0.2428 0.2428 5.4853 5.4853 6.0942 6.0942 8.2907 8.2907 9.0355 9.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945-0.4317 ( 2407 PWs) bands (ev): -6.3436 -6.3436 -3.5059 -3.5059 -1.6584 -1.6584 -0.4564 -0.4564 -0.3232 -0.3232 0.2069 0.2069 5.0880 5.0880 6.4304 6.4304 7.4412 7.4412 7.9514 7.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0945-0.2484 ( 2409 PWs) bands (ev): -7.0617 -7.0617 -2.1652 -2.1652 -1.4698 -1.4698 -0.7371 -0.7371 0.2751 0.2751 0.6301 0.6301 4.4043 4.4043 6.5201 6.5201 7.0816 7.0816 7.6179 7.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768-0.1303 ( 2393 PWs) bands (ev): -7.3408 -7.3408 -1.6051 -1.6051 -1.0870 -1.0870 -1.0202 -1.0202 0.3814 0.3814 1.0369 1.0369 4.1893 4.1893 6.9309 6.9309 7.0491 7.0491 7.5628 7.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.0529 ( 2407 PWs) bands (ev): -7.4220 -7.4220 -2.0786 -2.0786 -0.6746 -0.6746 -0.6648 -0.6648 0.8364 0.8364 0.8376 0.8376 4.0895 4.0895 7.1078 7.1078 7.1226 7.1226 7.2387 7.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.2362 ( 2394 PWs) bands (ev): -7.1085 -7.1085 -2.5223 -2.5223 -1.4325 -1.4325 -0.3800 -0.3800 0.2042 0.2042 0.9467 0.9467 4.7702 4.7702 6.4928 6.4928 7.4856 7.4856 7.7985 7.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.4195 ( 2398 PWs) bands (ev): -6.4092 -6.4092 -3.5179 -3.5179 -1.8954 -1.8954 -0.4943 -0.4943 -0.2366 -0.2366 0.7949 0.7949 5.3752 5.3752 5.7897 5.7897 8.1544 8.1544 8.4908 8.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768-0.6801 ( 2402 PWs) bands (ev): -5.3505 -5.3505 -4.8624 -4.8624 -1.6756 -1.6756 -1.0162 -1.0162 -0.2312 -0.2312 0.5334 0.5334 5.3136 5.3136 5.7682 5.7682 8.3787 8.3787 9.9445 9.9454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768-0.4968 ( 2402 PWs) bands (ev): -6.0261 -6.0261 -3.9894 -3.9894 -1.2757 -1.2757 -1.1142 -1.1142 -0.5320 -0.5320 0.5422 0.5422 5.0845 5.0845 6.2882 6.2882 7.1431 7.1431 9.1440 9.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768-0.3136 ( 2406 PWs) bands (ev): -6.8688 -6.8688 -2.4562 -2.4562 -1.2613 -1.2613 -1.0550 -1.0550 -0.3580 -0.3580 0.8144 0.8144 4.7737 4.7737 6.6016 6.6016 6.9648 6.9648 7.9265 7.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2481-0.1955 ( 2398 PWs) bands (ev): -6.8915 -6.8915 -2.4696 -2.4696 -1.4755 -1.4755 -0.8961 -0.8961 -0.3416 -0.3416 0.9632 0.9632 5.0196 5.0196 6.6460 6.6460 7.1008 7.1008 7.7694 7.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2481-0.0122 ( 2394 PWs) bands (ev): -7.1085 -7.1085 -2.5223 -2.5223 -1.4325 -1.4325 -0.3800 -0.3800 0.2042 0.2042 0.9467 0.9467 4.7702 4.7702 6.4928 6.4928 7.4856 7.4856 7.7985 7.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2481 0.1710 ( 2398 PWs) bands (ev): -6.9382 -6.9382 -2.8927 -2.8927 -1.1605 -1.1605 -0.6578 -0.6578 -0.2786 -0.2786 1.0115 1.0115 5.2972 5.2972 7.1268 7.1268 7.3299 7.3299 7.8141 7.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2481 0.3543 ( 2395 PWs) bands (ev): -6.3865 -6.3865 -3.2960 -3.2960 -1.9888 -1.9888 -1.1087 -1.1087 -0.3753 -0.3753 1.0069 1.0069 6.0394 6.0394 6.6522 6.6522 7.6271 7.6271 8.6603 8.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2481-0.7452 ( 2388 PWs) bands (ev): -5.4800 -5.4800 -4.2207 -4.2207 -2.3006 -2.3006 -1.7601 -1.7601 -0.1106 -0.1106 0.8019 0.8019 5.9646 5.9646 6.9826 6.9826 8.0892 8.0892 9.0449 9.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2481-0.5620 ( 2401 PWs) bands (ev): -5.3696 -5.3696 -4.2918 -4.2918 -2.1008 -2.1008 -1.9180 -1.9180 -0.0873 -0.0873 0.5266 0.5266 5.7817 5.7817 7.1816 7.1816 7.7904 7.7904 9.5862 9.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2481-0.3787 ( 2403 PWs) bands (ev): -6.2990 -6.2990 -3.0784 -3.0784 -1.9744 -1.9744 -1.2070 -1.2070 -0.6334 -0.6334 0.7140 0.7140 5.6382 5.6382 6.5501 6.5501 7.9634 7.9634 8.2354 8.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4194-0.2606 ( 2406 PWs) bands (ev): -6.0667 -6.0667 -3.9262 -3.9262 -1.3508 -1.3508 -1.0525 -1.0525 -0.6936 -0.6936 0.6706 0.6706 5.6004 5.6004 6.0521 6.0521 7.6469 7.6469 8.7832 8.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4194-0.0774 ( 2398 PWs) bands (ev): -6.4092 -6.4092 -3.5179 -3.5179 -1.8954 -1.8954 -0.4943 -0.4943 -0.2366 -0.2366 0.7949 0.7949 5.3752 5.3752 5.7897 5.7897 8.1544 8.1544 8.4908 8.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4194 0.1059 ( 2395 PWs) bands (ev): -6.3865 -6.3865 -3.2960 -3.2960 -1.9888 -1.9888 -1.1087 -1.1087 -0.3753 -0.3753 1.0069 1.0069 6.0394 6.0394 6.6522 6.6522 7.6271 7.6271 8.6603 8.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4194 0.2891 ( 2402 PWs) bands (ev): -6.0061 -6.0061 -3.4264 -3.4264 -2.0672 -2.0672 -1.6373 -1.6373 -0.9816 -0.9816 1.0773 1.0773 6.7879 6.7879 7.0386 7.0386 8.2371 8.2371 9.1002 9.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4194-0.8104 ( 2384 PWs) bands (ev): -5.3277 -5.3277 -3.6810 -3.6810 -2.7764 -2.7764 -2.3258 -2.3258 -0.5928 -0.5928 1.0274 1.0274 6.7541 6.7541 7.3586 7.3586 8.9891 8.9891 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4194-0.6271 ( 2402 PWs) bands (ev): -4.5906 -4.5906 -4.4611 -4.4611 -2.9238 -2.9238 -2.4034 -2.4034 -0.1238 -0.1238 0.6620 0.6620 6.8997 6.8997 7.4881 7.4881 8.4191 8.4191 9.6460 9.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4194-0.4439 ( 2413 PWs) bands (ev): -5.3849 -5.3849 -4.2146 -4.2146 -2.1587 -2.1587 -1.8466 -1.8466 -0.1466 -0.1466 0.3407 0.3407 6.6226 6.6226 6.8701 6.8701 7.9717 7.9717 8.8638 8.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083 0.1303 ( 2409 PWs) bands (ev): -5.2751 -5.2751 -4.9063 -4.9063 -1.5000 -1.5000 -0.9771 -0.9771 -0.4096 -0.4096 0.2428 0.2428 5.4853 5.4853 6.0942 6.0942 8.2907 8.2907 9.0355 9.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083 0.3136 ( 2402 PWs) bands (ev): -5.3505 -5.3505 -4.8624 -4.8624 -1.6756 -1.6756 -1.0162 -1.0162 -0.2312 -0.2312 0.5334 0.5334 5.3136 5.3136 5.7682 5.7682 8.3787 8.3787 9.9443 9.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083 0.4968 ( 2388 PWs) bands (ev): -5.4800 -5.4800 -4.2207 -4.2207 -2.3006 -2.3006 -1.7601 -1.7601 -0.1106 -0.1106 0.8019 0.8019 5.9646 5.9646 6.9826 6.9826 8.0892 8.0892 9.0449 9.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083 0.6801 ( 2384 PWs) bands (ev): -5.3277 -5.3277 -3.6810 -3.6810 -2.7764 -2.7764 -2.3258 -2.3258 -0.5928 -0.5928 1.0274 1.0274 6.7541 6.7541 7.3586 7.3586 8.9891 8.9891 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083-0.4195 ( 2392 PWs) bands (ev): -5.1231 -5.1231 -3.5379 -3.5379 -3.3081 -3.3081 -1.8545 -1.8545 -1.2009 -1.2009 1.0363 1.0363 6.5260 6.5260 8.2154 8.2154 8.5423 8.5423 9.7333 9.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083-0.2362 ( 2400 PWs) bands (ev): -5.2391 -5.2391 -3.6080 -3.6080 -2.8816 -2.8816 -2.3176 -2.3176 -0.6869 -0.6869 0.9130 0.9130 6.3925 6.3925 7.7811 7.7811 8.9108 8.9108 9.0984 9.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6083-0.0529 ( 2413 PWs) bands (ev): -5.3849 -5.3849 -4.2146 -4.2146 -2.1587 -2.1587 -1.8466 -1.8466 -0.1466 -0.1466 0.3407 0.3407 6.6226 6.6226 6.8701 6.8701 7.9717 7.9717 8.8638 8.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371 0.0652 ( 2407 PWs) bands (ev): -6.3436 -6.3436 -3.5059 -3.5059 -1.6584 -1.6584 -0.4564 -0.4564 -0.3232 -0.3232 0.2069 0.2069 5.0880 5.0880 6.4304 6.4304 7.4412 7.4412 7.9514 7.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371 0.2484 ( 2402 PWs) bands (ev): -6.0261 -6.0261 -3.9894 -3.9894 -1.2757 -1.2757 -1.1142 -1.1142 -0.5320 -0.5320 0.5422 0.5422 5.0845 5.0845 6.2882 6.2882 7.1431 7.1431 9.1440 9.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371 0.4317 ( 2401 PWs) bands (ev): -5.3696 -5.3696 -4.2918 -4.2918 -2.1008 -2.1008 -1.9180 -1.9180 -0.0873 -0.0873 0.5266 0.5266 5.7817 5.7817 7.1816 7.1816 7.7904 7.7904 9.5862 9.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371 0.6149 ( 2402 PWs) bands (ev): -4.5906 -4.5906 -4.4611 -4.4611 -2.9238 -2.9238 -2.4034 -2.4034 -0.1238 -0.1238 0.6620 0.6620 6.8997 6.8997 7.4881 7.4881 8.4191 8.4191 9.6460 9.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371-0.4846 ( 2400 PWs) bands (ev): -5.2391 -5.2391 -3.6080 -3.6080 -2.8816 -2.8816 -2.3176 -2.3176 -0.6869 -0.6869 0.9130 0.9130 6.3925 6.3925 7.7811 7.7811 8.9108 8.9108 9.0984 9.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371-0.3014 ( 2409 PWs) bands (ev): -5.9053 -5.9053 -3.1976 -3.1976 -2.1991 -2.1991 -1.7020 -1.7020 -1.1851 -1.1851 0.9436 0.9436 6.0222 6.0222 7.1597 7.1597 7.7310 7.7310 9.4221 9.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4371-0.1181 ( 2403 PWs) bands (ev): -6.2990 -6.2990 -3.0784 -3.0784 -1.9744 -1.9744 -1.2070 -1.2070 -0.6334 -0.6334 0.7140 0.7140 5.6382 5.6382 6.5501 6.5501 7.9634 7.9634 8.2354 8.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658 0.0000 ( 2409 PWs) bands (ev): -7.0617 -7.0617 -2.1652 -2.1652 -1.4698 -1.4698 -0.7371 -0.7371 0.2751 0.2751 0.6301 0.6301 4.4043 4.4043 6.5201 6.5201 7.0816 7.0816 7.6179 7.6179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658 0.1833 ( 2406 PWs) bands (ev): -6.8688 -6.8688 -2.4562 -2.4562 -1.2613 -1.2613 -1.0550 -1.0550 -0.3580 -0.3580 0.8144 0.8144 4.7737 4.7737 6.6016 6.6016 6.9648 6.9648 7.9265 7.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658 0.3665 ( 2403 PWs) bands (ev): -6.2990 -6.2990 -3.0784 -3.0784 -1.9744 -1.9744 -1.2070 -1.2070 -0.6334 -0.6334 0.7140 0.7140 5.6382 5.6382 6.5501 6.5501 7.9634 7.9634 8.2354 8.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658 0.5498 ( 2413 PWs) bands (ev): -5.3849 -5.3849 -4.2146 -4.2146 -2.1587 -2.1587 -1.8466 -1.8466 -0.1466 -0.1466 0.3407 0.3407 6.6226 6.6226 6.8701 6.8701 7.9717 7.9717 8.8638 8.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658-0.5498 ( 2413 PWs) bands (ev): -5.3849 -5.3849 -4.2146 -4.2146 -2.1587 -2.1587 -1.8466 -1.8466 -0.1466 -0.1466 0.3407 0.3407 6.6226 6.6226 6.8701 6.8701 7.9717 7.9717 8.8638 8.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658-0.3665 ( 2403 PWs) bands (ev): -6.2990 -6.2990 -3.0784 -3.0784 -1.9744 -1.9744 -1.2070 -1.2070 -0.6334 -0.6334 0.7140 0.7140 5.6382 5.6382 6.5501 6.5501 7.9634 7.9634 8.2354 8.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2658-0.1833 ( 2406 PWs) bands (ev): -6.8688 -6.8688 -2.4562 -2.4562 -1.2613 -1.2613 -1.0550 -1.0550 -0.3580 -0.3580 0.8144 0.8144 4.7737 4.7737 6.6016 6.6016 6.9648 6.9648 7.9265 7.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890-0.1303 ( 2392 PWs) bands (ev): -6.8068 -6.8068 -3.0363 -3.0363 -1.0167 -1.0167 -0.7754 -0.7754 0.1993 0.1993 0.4536 0.4536 4.5465 4.5465 6.0067 6.0067 7.2626 7.2626 7.7527 7.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890 0.0529 ( 2398 PWs) bands (ev): -6.8915 -6.8915 -2.4696 -2.4696 -1.4755 -1.4755 -0.8961 -0.8961 -0.3416 -0.3416 0.9632 0.9632 5.0196 5.0196 6.6460 6.6460 7.1008 7.1008 7.7694 7.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890 0.2362 ( 2399 PWs) bands (ev): -6.5964 -6.5964 -2.1420 -2.1420 -1.6815 -1.6815 -1.5863 -1.5863 -1.2641 -1.2641 1.0638 1.0638 5.9262 5.9262 6.9257 6.9257 8.0125 8.0125 8.2876 8.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890 0.4195 ( 2399 PWs) bands (ev): -5.9434 -5.9434 -3.1146 -3.1146 -2.1258 -2.1258 -1.8259 -1.8259 -1.2771 -1.2771 1.0524 1.0524 6.6538 6.6538 7.0034 7.0034 7.7653 7.7653 9.2967 9.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890-0.6801 ( 2405 PWs) bands (ev): -5.0069 -5.0069 -4.4035 -4.4035 -2.6308 -2.6308 -1.5937 -1.5937 -0.8872 -0.8872 0.8622 0.8622 6.8286 6.8286 7.4107 7.4107 7.8457 7.8457 9.1324 9.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890-0.4968 ( 2413 PWs) bands (ev): -5.5239 -5.5239 -4.0563 -4.0563 -2.5511 -2.5511 -1.0959 -1.0959 -0.4269 -0.4269 0.4005 0.4005 6.1855 6.1855 6.9106 6.9106 8.6005 8.6005 8.8864 8.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1890-0.3136 ( 2407 PWs) bands (ev): -6.3436 -6.3436 -3.5059 -3.5059 -1.6584 -1.6584 -0.4564 -0.4564 -0.3232 -0.3232 0.2069 0.2069 5.0880 5.0880 6.4304 6.4304 7.4412 7.4412 7.9514 7.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177-0.1955 ( 2398 PWs) bands (ev): -6.8915 -6.8915 -2.4696 -2.4696 -1.4755 -1.4755 -0.8961 -0.8961 -0.3416 -0.3416 0.9632 0.9632 5.0196 5.0196 6.6460 6.6460 7.1008 7.1008 7.7694 7.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177-0.0122 ( 2394 PWs) bands (ev): -7.1085 -7.1085 -2.5223 -2.5223 -1.4325 -1.4325 -0.3800 -0.3800 0.2042 0.2042 0.9467 0.9467 4.7702 4.7702 6.4928 6.4928 7.4856 7.4856 7.7985 7.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177 0.1710 ( 2398 PWs) bands (ev): -6.9382 -6.9382 -2.8927 -2.8927 -1.1605 -1.1605 -0.6578 -0.6578 -0.2786 -0.2786 1.0115 1.0115 5.2972 5.2972 7.1268 7.1268 7.3299 7.3299 7.8141 7.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177 0.3543 ( 2395 PWs) bands (ev): -6.3865 -6.3865 -3.2960 -3.2960 -1.9888 -1.9888 -1.1087 -1.1087 -0.3753 -0.3753 1.0069 1.0069 6.0394 6.0394 6.6522 6.6522 7.6271 7.6271 8.6603 8.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177-0.7452 ( 2388 PWs) bands (ev): -5.4800 -5.4800 -4.2207 -4.2207 -2.3006 -2.3006 -1.7601 -1.7601 -0.1106 -0.1106 0.8019 0.8019 5.9646 5.9646 6.9826 6.9826 8.0892 8.0892 9.0449 9.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177-0.5620 ( 2401 PWs) bands (ev): -5.3696 -5.3696 -4.2918 -4.2918 -2.1008 -2.1008 -1.9180 -1.9180 -0.0873 -0.0873 0.5266 0.5266 5.7817 5.7817 7.1816 7.1816 7.7904 7.7904 9.5862 9.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0177-0.3787 ( 2403 PWs) bands (ev): -6.2990 -6.2990 -3.0784 -3.0784 -1.9744 -1.9744 -1.2070 -1.2070 -0.6334 -0.6334 0.7140 0.7140 5.6382 5.6382 6.5501 6.5501 7.9634 7.9634 8.2354 8.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.2606 ( 2399 PWs) bands (ev): -6.5964 -6.5964 -2.1420 -2.1420 -1.6815 -1.6815 -1.5863 -1.5863 -1.2641 -1.2641 1.0638 1.0638 5.9262 5.9262 6.9257 6.9257 8.0125 8.0125 8.2876 8.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.0774 ( 2398 PWs) bands (ev): -6.9382 -6.9382 -2.8927 -2.8927 -1.1605 -1.1605 -0.6578 -0.6578 -0.2786 -0.2786 1.0115 1.0115 5.2972 5.2972 7.1268 7.1268 7.3299 7.3299 7.8141 7.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536 0.1059 ( 2392 PWs) bands (ev): -6.9005 -6.9005 -3.4982 -3.4982 -0.5706 -0.5706 -0.5616 -0.5616 0.4490 0.4490 0.4527 0.4527 5.1212 5.1212 7.0338 7.0338 7.6642 7.6642 7.6743 7.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536 0.2891 ( 2389 PWs) bands (ev): -6.4789 -6.4789 -3.8723 -3.8723 -1.5092 -1.5092 -0.3669 -0.3669 -0.0075 -0.0075 0.6765 0.6765 5.7714 5.7714 6.5518 6.5518 7.9834 7.9834 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.8104 ( 2392 PWs) bands (ev): -5.6876 -5.6876 -4.1909 -4.1909 -2.5755 -2.5755 -1.0811 -1.0811 0.0541 0.0541 0.7612 0.7612 6.2074 6.2074 6.6095 6.6095 8.7391 8.7391 8.7446 8.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.6271 ( 2391 PWs) bands (ev): -4.9695 -4.9695 -4.5647 -4.5647 -2.7574 -2.7574 -1.5449 -1.5449 -0.4341 -0.4341 0.8718 0.8718 5.9812 5.9812 7.1553 7.1553 8.0505 8.0505 9.8484 9.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.4439 ( 2409 PWs) bands (ev): -5.9053 -5.9053 -3.1976 -3.1976 -2.1991 -2.1991 -1.7020 -1.7020 -1.1851 -1.1851 0.9436 0.9436 6.0222 6.0222 7.1597 7.1597 7.7310 7.7310 9.4221 9.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.3258 ( 2399 PWs) bands (ev): -5.9434 -5.9434 -3.1146 -3.1146 -2.1258 -2.1258 -1.8259 -1.8259 -1.2771 -1.2771 1.0524 1.0524 6.6538 6.6538 7.0034 7.0034 7.7653 7.7653 9.2967 9.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.1425 ( 2395 PWs) bands (ev): -6.3865 -6.3865 -3.2960 -3.2960 -1.9888 -1.9888 -1.1087 -1.1087 -0.3753 -0.3753 1.0069 1.0069 6.0394 6.0394 6.6522 6.6522 7.6271 7.6271 8.6603 8.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249 0.0407 ( 2389 PWs) bands (ev): -6.4789 -6.4789 -3.8723 -3.8723 -1.5092 -1.5092 -0.3669 -0.3669 -0.0075 -0.0075 0.6765 0.6765 5.7714 5.7714 6.5518 6.5518 7.9834 7.9834 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249 0.2240 ( 2391 PWs) bands (ev): -6.2017 -6.2017 -4.2994 -4.2994 -1.1104 -1.1104 -0.8816 -0.8816 -0.2357 -0.2357 0.7702 0.7702 6.0609 6.0609 6.9591 6.9591 7.4881 7.4881 9.3373 9.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.8756 ( 2382 PWs) bands (ev): -5.5668 -5.5668 -4.4841 -4.4841 -2.0155 -2.0155 -1.6910 -1.6910 0.2107 0.2107 0.7076 0.7076 6.6904 6.6904 6.8830 6.8830 8.2747 8.2747 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.6923 ( 2392 PWs) bands (ev): -4.6364 -4.6364 -4.6295 -4.6295 -2.9343 -2.9343 -2.2377 -2.2377 0.1303 0.1303 0.7180 0.7180 6.4787 6.4787 7.5659 7.5659 8.4392 8.4392 9.7153 9.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3249-0.5090 ( 2400 PWs) bands (ev): -5.2391 -5.2391 -3.6080 -3.6080 -2.8816 -2.8816 -2.3176 -2.3176 -0.6869 -0.6869 0.9130 0.9130 6.3925 6.3925 7.7811 7.7811 8.9108 8.9108 9.0984 9.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028 0.0652 ( 2405 PWs) bands (ev): -5.0069 -5.0069 -4.4035 -4.4035 -2.6308 -2.6308 -1.5937 -1.5937 -0.8872 -0.8872 0.8622 0.8622 6.8286 6.8286 7.4107 7.4107 7.8457 7.8457 9.1324 9.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028 0.2484 ( 2388 PWs) bands (ev): -5.4800 -5.4800 -4.2207 -4.2207 -2.3006 -2.3006 -1.7601 -1.7601 -0.1106 -0.1106 0.8019 0.8019 5.9646 5.9646 6.9826 6.9826 8.0892 8.0892 9.0449 9.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028 0.4317 ( 2392 PWs) bands (ev): -5.6876 -5.6876 -4.1909 -4.1909 -2.5755 -2.5755 -1.0811 -1.0811 0.0541 0.0541 0.7612 0.7612 6.2074 6.2074 6.6095 6.6095 8.7391 8.7391 8.7446 8.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028 0.6149 ( 2382 PWs) bands (ev): -5.5668 -5.5668 -4.4841 -4.4841 -2.0155 -2.0155 -1.6910 -1.6910 0.2107 0.2107 0.7076 0.7076 6.6904 6.6904 6.8830 6.8830 8.2747 8.2747 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028-0.4846 ( 2388 PWs) bands (ev): -5.1483 -5.1483 -4.6713 -4.6713 -2.5422 -2.5422 -1.4809 -1.4809 -0.3219 -0.3219 0.9420 0.9420 6.6830 6.6830 7.6556 7.6556 7.7108 7.7108 9.5792 9.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028-0.3014 ( 2392 PWs) bands (ev): -4.6364 -4.6364 -4.6295 -4.6295 -2.9343 -2.9343 -2.2377 -2.2377 0.1303 0.1303 0.7180 0.7180 6.4787 6.4787 7.5659 7.5659 8.4392 8.4392 9.7153 9.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7028-0.1181 ( 2402 PWs) bands (ev): -4.5906 -4.5906 -4.4611 -4.4611 -2.9238 -2.9238 -2.4034 -2.4034 -0.1238 -0.1238 0.6620 0.6620 6.8997 6.8997 7.4881 7.4881 8.4191 8.4191 9.6460 9.6461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316 0.0000 ( 2413 PWs) bands (ev): -5.5239 -5.5239 -4.0563 -4.0563 -2.5511 -2.5511 -1.0959 -1.0959 -0.4269 -0.4269 0.4005 0.4005 6.1855 6.1855 6.9106 6.9106 8.6005 8.6005 8.8864 8.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316 0.1833 ( 2401 PWs) bands (ev): -5.3696 -5.3696 -4.2918 -4.2918 -2.1008 -2.1008 -1.9180 -1.9180 -0.0873 -0.0873 0.5266 0.5266 5.7817 5.7817 7.1816 7.1816 7.7904 7.7904 9.5861 9.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316 0.3665 ( 2391 PWs) bands (ev): -4.9695 -4.9695 -4.5647 -4.5647 -2.7574 -2.7574 -1.5449 -1.5449 -0.4341 -0.4341 0.8718 0.8718 5.9812 5.9812 7.1553 7.1553 8.0505 8.0505 9.8484 9.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316 0.5498 ( 2392 PWs) bands (ev): -4.6364 -4.6364 -4.6295 -4.6295 -2.9343 -2.9343 -2.2377 -2.2377 0.1303 0.1303 0.7180 0.7180 6.4787 6.4787 7.5659 7.5659 8.4392 8.4392 9.7153 9.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316-0.5498 ( 2392 PWs) bands (ev): -4.6364 -4.6364 -4.6295 -4.6295 -2.9343 -2.9343 -2.2377 -2.2377 0.1303 0.1303 0.7180 0.7180 6.4787 6.4787 7.5659 7.5659 8.4392 8.4392 9.7153 9.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316-0.3665 ( 2391 PWs) bands (ev): -4.9695 -4.9695 -4.5647 -4.5647 -2.7574 -2.7574 -1.5449 -1.5449 -0.4341 -0.4341 0.8718 0.8718 5.9812 5.9812 7.1553 7.1553 8.0505 8.0505 9.8484 9.8484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5316-0.1833 ( 2401 PWs) bands (ev): -5.3696 -5.3696 -4.2918 -4.2918 -2.1008 -2.1008 -1.9180 -1.9180 -0.0873 -0.0873 0.5266 0.5266 5.7817 5.7817 7.1816 7.1816 7.7904 7.7904 9.5862 9.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603-0.0652 ( 2407 PWs) bands (ev): -6.3436 -6.3436 -3.5059 -3.5059 -1.6584 -1.6584 -0.4564 -0.4564 -0.3232 -0.3232 0.2069 0.2069 5.0880 5.0880 6.4304 6.4304 7.4412 7.4412 7.9514 7.9514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603 0.1181 ( 2403 PWs) bands (ev): -6.2990 -6.2990 -3.0784 -3.0784 -1.9744 -1.9744 -1.2070 -1.2070 -0.6334 -0.6334 0.7140 0.7140 5.6382 5.6382 6.5501 6.5501 7.9634 7.9634 8.2354 8.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603 0.3014 ( 2409 PWs) bands (ev): -5.9053 -5.9053 -3.1976 -3.1976 -2.1991 -2.1991 -1.7020 -1.7020 -1.1851 -1.1851 0.9436 0.9436 6.0222 6.0222 7.1597 7.1597 7.7310 7.7310 9.4221 9.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603 0.4846 ( 2400 PWs) bands (ev): -5.2391 -5.2391 -3.6080 -3.6080 -2.8816 -2.8816 -2.3176 -2.3176 -0.6869 -0.6869 0.9130 0.9130 6.3925 6.3925 7.7811 7.7811 8.9108 8.9108 9.0984 9.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603-0.6149 ( 2402 PWs) bands (ev): -4.5906 -4.5906 -4.4611 -4.4611 -2.9238 -2.9238 -2.4034 -2.4034 -0.1238 -0.1238 0.6620 0.6620 6.8997 6.8997 7.4881 7.4881 8.4191 8.4191 9.6460 9.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603-0.4317 ( 2401 PWs) bands (ev): -5.3696 -5.3696 -4.2918 -4.2918 -2.1008 -2.1008 -1.9180 -1.9180 -0.0873 -0.0873 0.5266 0.5266 5.7817 5.7817 7.1816 7.1816 7.7904 7.7904 9.5861 9.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3603-0.2484 ( 2402 PWs) bands (ev): -6.0261 -6.0261 -3.9894 -3.9894 -1.2757 -1.2757 -1.1142 -1.1142 -0.5320 -0.5320 0.5422 0.5422 5.0845 5.0845 6.2882 6.2882 7.1431 7.1431 9.1440 9.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835-0.1955 ( 2405 PWs) bands (ev): -5.8437 -5.8437 -4.5535 -4.5535 -0.7074 -0.7074 -0.6903 -0.6903 -0.2595 -0.2595 -0.0826 -0.0826 4.9159 4.9159 5.3410 5.3410 8.3298 8.3298 8.6883 8.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835-0.0122 ( 2406 PWs) bands (ev): -6.0667 -6.0667 -3.9262 -3.9262 -1.3508 -1.3508 -1.0525 -1.0525 -0.6936 -0.6936 0.6706 0.6706 5.6004 5.6004 6.0521 6.0521 7.6469 7.6469 8.7832 8.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835 0.1710 ( 2399 PWs) bands (ev): -5.9434 -5.9434 -3.1146 -3.1146 -2.1258 -2.1258 -1.8259 -1.8259 -1.2771 -1.2771 1.0524 1.0524 6.6538 6.6538 7.0034 7.0034 7.7653 7.7653 9.2967 9.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835 0.3543 ( 2406 PWs) bands (ev): -5.5361 -5.5361 -3.0213 -3.0213 -2.5074 -2.5074 -2.0302 -2.0302 -1.9084 -1.9084 1.0457 1.0457 6.6704 6.6704 8.0294 8.0294 8.9192 8.9192 8.9722 8.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835-0.7452 ( 2393 PWs) bands (ev): -5.1077 -5.1077 -3.3553 -3.3553 -3.2896 -3.2896 -1.9616 -1.9616 -1.4530 -1.4530 1.0795 1.0795 6.7813 6.7813 8.2889 8.2889 8.3709 8.3709 9.7442 9.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835-0.5620 ( 2405 PWs) bands (ev): -5.0069 -5.0069 -4.4035 -4.4035 -2.6308 -2.6308 -1.5937 -1.5937 -0.8872 -0.8872 0.8622 0.8622 6.8286 6.8286 7.4107 7.4107 7.8457 7.8457 9.1324 9.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2835-0.3787 ( 2409 PWs) bands (ev): -5.2751 -5.2751 -4.9063 -4.9063 -1.5000 -1.5000 -0.9771 -0.9771 -0.4096 -0.4096 0.2428 0.2428 5.4853 5.4853 6.0942 6.0942 8.2907 8.2907 9.0355 9.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122-0.2606 ( 2406 PWs) bands (ev): -6.0667 -6.0667 -3.9262 -3.9262 -1.3508 -1.3508 -1.0525 -1.0525 -0.6936 -0.6936 0.6706 0.6706 5.6004 5.6004 6.0521 6.0521 7.6469 7.6469 8.7832 8.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122-0.0774 ( 2398 PWs) bands (ev): -6.4092 -6.4092 -3.5179 -3.5179 -1.8954 -1.8954 -0.4943 -0.4943 -0.2366 -0.2366 0.7949 0.7949 5.3752 5.3752 5.7897 5.7897 8.1544 8.1544 8.4908 8.4908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122 0.1059 ( 2395 PWs) bands (ev): -6.3865 -6.3865 -3.2960 -3.2960 -1.9888 -1.9888 -1.1087 -1.1087 -0.3753 -0.3753 1.0069 1.0069 6.0394 6.0394 6.6522 6.6522 7.6271 7.6271 8.6603 8.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122 0.2891 ( 2402 PWs) bands (ev): -6.0061 -6.0061 -3.4264 -3.4264 -2.0672 -2.0672 -1.6373 -1.6373 -0.9816 -0.9816 1.0773 1.0773 6.7879 6.7879 7.0386 7.0386 8.2371 8.2371 9.1002 9.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122-0.8104 ( 2384 PWs) bands (ev): -5.3277 -5.3277 -3.6810 -3.6810 -2.7764 -2.7764 -2.3258 -2.3258 -0.5928 -0.5928 1.0274 1.0274 6.7541 6.7541 7.3586 7.3586 8.9891 8.9891 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122-0.6271 ( 2402 PWs) bands (ev): -4.5906 -4.5906 -4.4611 -4.4611 -2.9238 -2.9238 -2.4034 -2.4034 -0.1238 -0.1238 0.6620 0.6620 6.8997 6.8997 7.4881 7.4881 8.4191 8.4191 9.6460 9.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1122-0.4439 ( 2413 PWs) bands (ev): -5.3849 -5.3849 -4.2146 -4.2146 -2.1587 -2.1587 -1.8466 -1.8466 -0.1466 -0.1466 0.3407 0.3407 6.6226 6.6226 6.8701 6.8701 7.9717 7.9717 8.8638 8.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591-0.3258 ( 2399 PWs) bands (ev): -5.9434 -5.9434 -3.1146 -3.1146 -2.1258 -2.1258 -1.8259 -1.8259 -1.2771 -1.2771 1.0524 1.0524 6.6538 6.6538 7.0034 7.0034 7.7653 7.7653 9.2967 9.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591-0.1425 ( 2395 PWs) bands (ev): -6.3865 -6.3865 -3.2960 -3.2960 -1.9888 -1.9888 -1.1087 -1.1087 -0.3753 -0.3753 1.0069 1.0069 6.0394 6.0394 6.6522 6.6522 7.6271 7.6271 8.6603 8.6603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591 0.0407 ( 2389 PWs) bands (ev): -6.4789 -6.4789 -3.8723 -3.8723 -1.5092 -1.5092 -0.3669 -0.3669 -0.0075 -0.0075 0.6765 0.6765 5.7714 5.7714 6.5518 6.5518 7.9834 7.9834 8.2696 8.2696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591 0.2240 ( 2391 PWs) bands (ev): -6.2017 -6.2017 -4.2994 -4.2994 -1.1104 -1.1104 -0.8816 -0.8816 -0.2357 -0.2357 0.7702 0.7702 6.0609 6.0609 6.9591 6.9591 7.4881 7.4881 9.3373 9.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591-0.8756 ( 2382 PWs) bands (ev): -5.5668 -5.5668 -4.4841 -4.4841 -2.0155 -2.0155 -1.6910 -1.6910 0.2107 0.2107 0.7076 0.7076 6.6904 6.6904 6.8830 6.8830 8.2747 8.2747 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591-0.6923 ( 2392 PWs) bands (ev): -4.6364 -4.6364 -4.6295 -4.6295 -2.9343 -2.9343 -2.2377 -2.2377 0.1303 0.1303 0.7180 0.7180 6.4787 6.4787 7.5659 7.5659 8.4392 8.4392 9.7153 9.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0591-0.5090 ( 2400 PWs) bands (ev): -5.2391 -5.2391 -3.6080 -3.6080 -2.8816 -2.8816 -2.3176 -2.3176 -0.6869 -0.6869 0.9130 0.9130 6.3925 6.3925 7.7811 7.7811 8.9108 8.9108 9.0984 9.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2304-0.3909 ( 2406 PWs) bands (ev): -5.5361 -5.5361 -3.0213 -3.0213 -2.5074 -2.5074 -2.0302 -2.0302 -1.9084 -1.9084 1.0457 1.0457 6.6704 6.6704 8.0294 8.0294 8.9192 8.9192 8.9722 8.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2304-0.2077 ( 2402 PWs) bands (ev): -6.0061 -6.0061 -3.4264 -3.4264 -2.0672 -2.0672 -1.6373 -1.6373 -0.9816 -0.9816 1.0773 1.0773 6.7879 6.7879 7.0386 7.0386 8.2371 8.2371 9.1002 9.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2304-0.0244 ( 2391 PWs) bands (ev): -6.2017 -6.2017 -4.2994 -4.2994 -1.1104 -1.1104 -0.8816 -0.8816 -0.2357 -0.2357 0.7702 0.7702 6.0609 6.0609 6.9591 6.9591 7.4881 7.4881 9.3373 9.3374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2304 0.1588 ( 2365 PWs) bands (ev): -6.0460 -6.0460 -4.8885 -4.8885 -0.3467 -0.3467 -0.3390 -0.3390 0.0099 0.0099 0.0159 0.0159 5.7240 5.7240 6.2977 6.2977 8.8095 8.8095 8.8167 8.8167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2304-0.9407 ( 2390 PWs) bands (ev): -5.5286 -5.5286 -5.1585 -5.1585 -1.3224 -1.3224 -0.8264 -0.8264 0.1628 0.1628 0.4583 0.4583 6.4079 6.4079 6.4515 6.4515 8.5239 8.5239 9.1085 9.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2304-0.7575 ( 2388 PWs) bands (ev): -5.1483 -5.1483 -4.6713 -4.6713 -2.5422 -2.5422 -1.4809 -1.4809 -0.3219 -0.3219 0.9420 0.9420 6.6830 6.6830 7.6556 7.6556 7.7108 7.7108 9.5792 9.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2304-0.5742 ( 2392 PWs) bands (ev): -5.1231 -5.1231 -3.5379 -3.5379 -3.3081 -3.3081 -1.8545 -1.8545 -1.2009 -1.2009 1.0363 1.0363 6.5260 6.5260 8.2154 8.2154 8.5423 8.5423 9.7333 9.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973 0.0000 ( 2393 PWs) bands (ev): -5.1077 -5.1077 -3.3553 -3.3553 -3.2896 -3.2896 -1.9616 -1.9616 -1.4530 -1.4530 1.0795 1.0795 6.7813 6.7813 8.2889 8.2889 8.3709 8.3709 9.7442 9.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973 0.1833 ( 2384 PWs) bands (ev): -5.3277 -5.3277 -3.6810 -3.6810 -2.7764 -2.7764 -2.3258 -2.3258 -0.5928 -0.5928 1.0274 1.0274 6.7541 6.7541 7.3586 7.3586 8.9891 8.9891 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973 0.3665 ( 2382 PWs) bands (ev): -5.5668 -5.5668 -4.4841 -4.4841 -2.0155 -2.0155 -1.6910 -1.6910 0.2107 0.2107 0.7076 0.7076 6.6904 6.6904 6.8830 6.8830 8.2747 8.2747 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973 0.5498 ( 2390 PWs) bands (ev): -5.5286 -5.5286 -5.1585 -5.1585 -1.3224 -1.3224 -0.8264 -0.8264 0.1628 0.1628 0.4583 0.4583 6.4079 6.4079 6.4515 6.4515 8.5239 8.5239 9.1085 9.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973-0.5498 ( 2390 PWs) bands (ev): -5.5286 -5.5286 -5.1585 -5.1585 -1.3224 -1.3224 -0.8264 -0.8264 0.1628 0.1628 0.4583 0.4583 6.4079 6.4079 6.4515 6.4515 8.5239 8.5239 9.1086 9.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973-0.3665 ( 2382 PWs) bands (ev): -5.5668 -5.5668 -4.4841 -4.4841 -2.0155 -2.0155 -1.6910 -1.6910 0.2107 0.2107 0.7076 0.7076 6.6904 6.6904 6.8830 6.8830 8.2747 8.2747 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7973-0.1833 ( 2384 PWs) bands (ev): -5.3277 -5.3277 -3.6810 -3.6810 -2.7764 -2.7764 -2.3258 -2.3258 -0.5928 -0.5928 1.0274 1.0274 6.7541 6.7541 7.3586 7.3586 8.9891 8.9891 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261-0.0652 ( 2405 PWs) bands (ev): -5.0069 -5.0069 -4.4035 -4.4035 -2.6308 -2.6308 -1.5937 -1.5937 -0.8872 -0.8872 0.8622 0.8622 6.8286 6.8286 7.4107 7.4107 7.8457 7.8457 9.1324 9.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261 0.1181 ( 2402 PWs) bands (ev): -4.5906 -4.5906 -4.4611 -4.4611 -2.9238 -2.9238 -2.4034 -2.4034 -0.1238 -0.1238 0.6620 0.6620 6.8997 6.8997 7.4881 7.4881 8.4191 8.4191 9.6460 9.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261 0.3014 ( 2392 PWs) bands (ev): -4.6364 -4.6364 -4.6295 -4.6295 -2.9343 -2.9343 -2.2377 -2.2377 0.1303 0.1303 0.7180 0.7180 6.4787 6.4787 7.5659 7.5659 8.4392 8.4392 9.7153 9.7153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261 0.4846 ( 2388 PWs) bands (ev): -5.1483 -5.1483 -4.6713 -4.6713 -2.5422 -2.5422 -1.4809 -1.4809 -0.3219 -0.3219 0.9420 0.9420 6.6830 6.6830 7.6556 7.6556 7.7108 7.7108 9.5792 9.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261-0.6149 ( 2382 PWs) bands (ev): -5.5668 -5.5668 -4.4841 -4.4841 -2.0155 -2.0155 -1.6910 -1.6910 0.2107 0.2107 0.7076 0.7076 6.6904 6.6904 6.8830 6.8830 8.2747 8.2747 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261-0.4317 ( 2392 PWs) bands (ev): -5.6876 -5.6876 -4.1909 -4.1909 -2.5755 -2.5755 -1.0811 -1.0811 0.0541 0.0541 0.7612 0.7612 6.2074 6.2074 6.6095 6.6095 8.7391 8.7391 8.7446 8.7446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6261-0.2484 ( 2388 PWs) bands (ev): -5.4800 -5.4800 -4.2207 -4.2207 -2.3006 -2.3006 -1.7601 -1.7601 -0.1106 -0.1106 0.8019 0.8019 5.9646 5.9646 6.9826 6.9826 8.0892 8.0892 9.0449 9.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548-0.1303 ( 2409 PWs) bands (ev): -5.2751 -5.2751 -4.9063 -4.9063 -1.5000 -1.5000 -0.9771 -0.9771 -0.4096 -0.4096 0.2428 0.2428 5.4853 5.4853 6.0942 6.0942 8.2907 8.2907 9.0355 9.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548 0.0529 ( 2413 PWs) bands (ev): -5.3849 -5.3849 -4.2146 -4.2146 -2.1587 -2.1587 -1.8466 -1.8466 -0.1466 -0.1466 0.3407 0.3407 6.6226 6.6226 6.8701 6.8701 7.9717 7.9717 8.8638 8.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548 0.2362 ( 2400 PWs) bands (ev): -5.2391 -5.2391 -3.6080 -3.6080 -2.8816 -2.8816 -2.3176 -2.3176 -0.6869 -0.6869 0.9130 0.9130 6.3925 6.3925 7.7811 7.7811 8.9108 8.9108 9.0984 9.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548 0.4195 ( 2392 PWs) bands (ev): -5.1231 -5.1231 -3.5379 -3.5379 -3.3081 -3.3081 -1.8545 -1.8545 -1.2009 -1.2009 1.0363 1.0363 6.5260 6.5260 8.2154 8.2154 8.5423 8.5423 9.7333 9.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548-0.6801 ( 2384 PWs) bands (ev): -5.3277 -5.3277 -3.6810 -3.6810 -2.7764 -2.7764 -2.3258 -2.3258 -0.5928 -0.5928 1.0274 1.0274 6.7541 6.7541 7.3586 7.3586 8.9891 8.9891 9.3717 9.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548-0.4968 ( 2388 PWs) bands (ev): -5.4800 -5.4800 -4.2207 -4.2207 -2.3006 -2.3006 -1.7601 -1.7601 -0.1106 -0.1106 0.8019 0.8019 5.9646 5.9646 6.9826 6.9826 8.0892 8.0892 9.0449 9.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4548-0.3136 ( 2402 PWs) bands (ev): -5.3505 -5.3505 -4.8624 -4.8624 -1.6756 -1.6756 -1.0162 -1.0162 -0.2312 -0.2312 0.5334 0.5334 5.3136 5.3136 5.7682 5.7682 8.3787 8.3787 9.9443 9.9444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2739 ev ! total energy = -17.07975929 Ry Harris-Foulkes estimate = -17.07975929 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.55340479 Ry hartree contribution = 1.79480388 Ry xc contribution = -9.52498175 Ry ewald contribution = -13.90298620 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file AlH3.save init_run : 2.54s CPU 2.65s WALL ( 1 calls) electrons : 40.21s CPU 41.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.11s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.28s CPU 34.34s WALL ( 7 calls) sum_band : 6.69s CPU 6.79s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.02s WALL ( 8 calls) newd : 0.22s CPU 0.22s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 2580 calls) cegterg : 31.52s CPU 32.18s WALL ( 1204 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.37s WALL ( 1204 calls) addusdens : 0.07s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 23.08s CPU 23.83s WALL ( 4444 calls) s_psi : 0.64s CPU 0.72s WALL ( 4444 calls) g_psi : 0.05s CPU 0.04s WALL ( 3068 calls) cdiaghg : 7.91s CPU 7.74s WALL ( 4272 calls) cegterg:over : 0.54s CPU 0.54s WALL ( 3068 calls) cegterg:upda : 0.40s CPU 0.45s WALL ( 3068 calls) cegterg:last : 0.16s CPU 0.19s WALL ( 1205 calls) cdiaghg:chol : 0.43s CPU 0.45s WALL ( 4272 calls) cdiaghg:inve : 0.05s CPU 0.10s WALL ( 4272 calls) cdiaghg:para : 0.56s CPU 0.59s WALL ( 8544 calls) Called by h_psi: h_psi:vloc : 21.50s CPU 22.11s WALL ( 4444 calls) h_psi:vnl : 1.55s CPU 1.70s WALL ( 4444 calls) add_vuspsi : 0.86s CPU 0.92s WALL ( 4444 calls) General routines calbec : 0.91s CPU 0.99s WALL ( 5648 calls) fft : 0.05s CPU 0.04s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 23.80s CPU 24.47s WALL ( 322228 calls) interpolate : 0.02s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 8.92s CPU 8.85s WALL ( 322520 calls) PWSCF : 46.17s CPU 50.50s WALL This run was terminated on: 19:26:37 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=