Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 7 2 383 101 18 Max 18 8 3 388 114 23 Sum 823 361 121 18471 5195 985 bravais-lattice index = 14 lattice parameter (alat) = 5.1155 a.u. unit-cell volume = 112.0318 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.115488 celldm(2)= 1.000000 celldm(3)= 0.966383 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.966383 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.034786 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 96 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008264 k( 2) = ( 0.0000000 0.0000000 0.1034786), wk = 0.0016529 k( 3) = ( 0.0000000 0.0000000 0.2069572), wk = 0.0016529 k( 4) = ( 0.0000000 0.0000000 0.3104358), wk = 0.0016529 k( 5) = ( 0.0000000 0.0000000 0.4139144), wk = 0.0016529 k( 6) = ( 0.0000000 0.0000000 -0.5173930), wk = 0.0008264 k( 7) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0049587 k( 8) = ( 0.0000000 0.1049728 0.1034786), wk = 0.0099174 k( 9) = ( 0.0000000 0.1049728 0.2069572), wk = 0.0099174 k( 10) = ( 0.0000000 0.1049728 0.3104358), wk = 0.0099174 k( 11) = ( 0.0000000 0.1049728 0.4139144), wk = 0.0099174 k( 12) = ( 0.0000000 0.1049728 -0.5173930), wk = 0.0049587 k( 13) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0049587 k( 14) = ( 0.0000000 0.2099456 0.1034786), wk = 0.0099174 k( 15) = ( 0.0000000 0.2099456 0.2069572), wk = 0.0099174 k( 16) = ( 0.0000000 0.2099456 0.3104358), wk = 0.0099174 k( 17) = ( 0.0000000 0.2099456 0.4139144), wk = 0.0099174 k( 18) = ( 0.0000000 0.2099456 -0.5173930), wk = 0.0049587 k( 19) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0049587 k( 20) = ( 0.0000000 0.3149183 0.1034786), wk = 0.0099174 k( 21) = ( 0.0000000 0.3149183 0.2069572), wk = 0.0099174 k( 22) = ( 0.0000000 0.3149183 0.3104358), wk = 0.0099174 k( 23) = ( 0.0000000 0.3149183 0.4139144), wk = 0.0099174 k( 24) = ( 0.0000000 0.3149183 -0.5173930), wk = 0.0049587 k( 25) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0049587 k( 26) = ( 0.0000000 0.4198911 0.1034786), wk = 0.0099174 k( 27) = ( 0.0000000 0.4198911 0.2069572), wk = 0.0099174 k( 28) = ( 0.0000000 0.4198911 0.3104358), wk = 0.0099174 k( 29) = ( 0.0000000 0.4198911 0.4139144), wk = 0.0099174 k( 30) = ( 0.0000000 0.4198911 -0.5173930), wk = 0.0049587 k( 31) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0049587 k( 32) = ( 0.0000000 0.5248639 0.1034786), wk = 0.0099174 k( 33) = ( 0.0000000 0.5248639 0.2069572), wk = 0.0099174 k( 34) = ( 0.0000000 0.5248639 0.3104358), wk = 0.0099174 k( 35) = ( 0.0000000 0.5248639 0.4139144), wk = 0.0099174 k( 36) = ( 0.0000000 0.5248639 -0.5173930), wk = 0.0049587 k( 37) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0049587 k( 38) = ( 0.0909091 0.1574592 0.1034786), wk = 0.0099174 k( 39) = ( 0.0909091 0.1574592 0.2069572), wk = 0.0099174 k( 40) = ( 0.0909091 0.1574592 0.3104358), wk = 0.0099174 k( 41) = ( 0.0909091 0.1574592 0.4139144), wk = 0.0099174 k( 42) = ( 0.0909091 0.1574592 -0.5173930), wk = 0.0049587 k( 43) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0099174 k( 44) = ( 0.0909091 0.2624319 0.1034786), wk = 0.0198347 k( 45) = ( 0.0909091 0.2624319 0.2069572), wk = 0.0198347 k( 46) = ( 0.0909091 0.2624319 0.3104358), wk = 0.0198347 k( 47) = ( 0.0909091 0.2624319 0.4139144), wk = 0.0198347 k( 48) = ( 0.0909091 0.2624319 -0.5173930), wk = 0.0099174 k( 49) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0099174 k( 50) = ( 0.0909091 0.3674047 0.1034786), wk = 0.0198347 k( 51) = ( 0.0909091 0.3674047 0.2069572), wk = 0.0198347 k( 52) = ( 0.0909091 0.3674047 0.3104358), wk = 0.0198347 k( 53) = ( 0.0909091 0.3674047 0.4139144), wk = 0.0198347 k( 54) = ( 0.0909091 0.3674047 -0.5173930), wk = 0.0099174 k( 55) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0099174 k( 56) = ( 0.0909091 0.4723775 0.1034786), wk = 0.0198347 k( 57) = ( 0.0909091 0.4723775 0.2069572), wk = 0.0198347 k( 58) = ( 0.0909091 0.4723775 0.3104358), wk = 0.0198347 k( 59) = ( 0.0909091 0.4723775 0.4139144), wk = 0.0198347 k( 60) = ( 0.0909091 0.4723775 -0.5173930), wk = 0.0099174 k( 61) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0049587 k( 62) = ( 0.0909091 0.5773503 0.1034786), wk = 0.0099174 k( 63) = ( 0.0909091 0.5773503 0.2069572), wk = 0.0099174 k( 64) = ( 0.0909091 0.5773503 0.3104358), wk = 0.0099174 k( 65) = ( 0.0909091 0.5773503 0.4139144), wk = 0.0099174 k( 66) = ( 0.0909091 0.5773503 -0.5173930), wk = 0.0049587 k( 67) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0049587 k( 68) = ( 0.1818182 0.3149183 0.1034786), wk = 0.0099174 k( 69) = ( 0.1818182 0.3149183 0.2069572), wk = 0.0099174 k( 70) = ( 0.1818182 0.3149183 0.3104358), wk = 0.0099174 k( 71) = ( 0.1818182 0.3149183 0.4139144), wk = 0.0099174 k( 72) = ( 0.1818182 0.3149183 -0.5173930), wk = 0.0049587 k( 73) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0099174 k( 74) = ( 0.1818182 0.4198911 0.1034786), wk = 0.0198347 k( 75) = ( 0.1818182 0.4198911 0.2069572), wk = 0.0198347 k( 76) = ( 0.1818182 0.4198911 0.3104358), wk = 0.0198347 k( 77) = ( 0.1818182 0.4198911 0.4139144), wk = 0.0198347 k( 78) = ( 0.1818182 0.4198911 -0.5173930), wk = 0.0099174 k( 79) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0099174 k( 80) = ( 0.1818182 0.5248639 0.1034786), wk = 0.0198347 k( 81) = ( 0.1818182 0.5248639 0.2069572), wk = 0.0198347 k( 82) = ( 0.1818182 0.5248639 0.3104358), wk = 0.0198347 k( 83) = ( 0.1818182 0.5248639 0.4139144), wk = 0.0198347 k( 84) = ( 0.1818182 0.5248639 -0.5173930), wk = 0.0099174 k( 85) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0049587 k( 86) = ( 0.2727273 0.4723775 0.1034786), wk = 0.0099174 k( 87) = ( 0.2727273 0.4723775 0.2069572), wk = 0.0099174 k( 88) = ( 0.2727273 0.4723775 0.3104358), wk = 0.0099174 k( 89) = ( 0.2727273 0.4723775 0.4139144), wk = 0.0099174 k( 90) = ( 0.2727273 0.4723775 -0.5173930), wk = 0.0049587 k( 91) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0049587 k( 92) = ( 0.2727273 0.5773503 0.1034786), wk = 0.0099174 k( 93) = ( 0.2727273 0.5773503 0.2069572), wk = 0.0099174 k( 94) = ( 0.2727273 0.5773503 0.3104358), wk = 0.0099174 k( 95) = ( 0.2727273 0.5773503 0.4139144), wk = 0.0099174 k( 96) = ( 0.2727273 0.5773503 -0.5173930), wk = 0.0049587 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008264 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0016529 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0016529 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0016529 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0016529 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0008264 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0049587 k( 8) = ( 0.0000000 0.0909091 0.1000000), wk = 0.0099174 k( 9) = ( 0.0000000 0.0909091 0.2000000), wk = 0.0099174 k( 10) = ( 0.0000000 0.0909091 0.3000000), wk = 0.0099174 k( 11) = ( 0.0000000 0.0909091 0.4000000), wk = 0.0099174 k( 12) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0049587 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0049587 k( 14) = ( 0.0000000 0.1818182 0.1000000), wk = 0.0099174 k( 15) = ( 0.0000000 0.1818182 0.2000000), wk = 0.0099174 k( 16) = ( 0.0000000 0.1818182 0.3000000), wk = 0.0099174 k( 17) = ( 0.0000000 0.1818182 0.4000000), wk = 0.0099174 k( 18) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0049587 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0049587 k( 20) = ( 0.0000000 0.2727273 0.1000000), wk = 0.0099174 k( 21) = ( 0.0000000 0.2727273 0.2000000), wk = 0.0099174 k( 22) = ( 0.0000000 0.2727273 0.3000000), wk = 0.0099174 k( 23) = ( 0.0000000 0.2727273 0.4000000), wk = 0.0099174 k( 24) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0049587 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0049587 k( 26) = ( 0.0000000 0.3636364 0.1000000), wk = 0.0099174 k( 27) = ( 0.0000000 0.3636364 0.2000000), wk = 0.0099174 k( 28) = ( 0.0000000 0.3636364 0.3000000), wk = 0.0099174 k( 29) = ( 0.0000000 0.3636364 0.4000000), wk = 0.0099174 k( 30) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0049587 k( 31) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0049587 k( 32) = ( 0.0000000 0.4545455 0.1000000), wk = 0.0099174 k( 33) = ( 0.0000000 0.4545455 0.2000000), wk = 0.0099174 k( 34) = ( 0.0000000 0.4545455 0.3000000), wk = 0.0099174 k( 35) = ( 0.0000000 0.4545455 0.4000000), wk = 0.0099174 k( 36) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0049587 k( 37) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0049587 k( 38) = ( 0.0909091 0.0909091 0.1000000), wk = 0.0099174 k( 39) = ( 0.0909091 0.0909091 0.2000000), wk = 0.0099174 k( 40) = ( 0.0909091 0.0909091 0.3000000), wk = 0.0099174 k( 41) = ( 0.0909091 0.0909091 0.4000000), wk = 0.0099174 k( 42) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0049587 k( 43) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0099174 k( 44) = ( 0.0909091 0.1818182 0.1000000), wk = 0.0198347 k( 45) = ( 0.0909091 0.1818182 0.2000000), wk = 0.0198347 k( 46) = ( 0.0909091 0.1818182 0.3000000), wk = 0.0198347 k( 47) = ( 0.0909091 0.1818182 0.4000000), wk = 0.0198347 k( 48) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0099174 k( 49) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0099174 k( 50) = ( 0.0909091 0.2727273 0.1000000), wk = 0.0198347 k( 51) = ( 0.0909091 0.2727273 0.2000000), wk = 0.0198347 k( 52) = ( 0.0909091 0.2727273 0.3000000), wk = 0.0198347 k( 53) = ( 0.0909091 0.2727273 0.4000000), wk = 0.0198347 k( 54) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0099174 k( 55) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0099174 k( 56) = ( 0.0909091 0.3636364 0.1000000), wk = 0.0198347 k( 57) = ( 0.0909091 0.3636364 0.2000000), wk = 0.0198347 k( 58) = ( 0.0909091 0.3636364 0.3000000), wk = 0.0198347 k( 59) = ( 0.0909091 0.3636364 0.4000000), wk = 0.0198347 k( 60) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0099174 k( 61) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0049587 k( 62) = ( 0.0909091 0.4545455 0.1000000), wk = 0.0099174 k( 63) = ( 0.0909091 0.4545455 0.2000000), wk = 0.0099174 k( 64) = ( 0.0909091 0.4545455 0.3000000), wk = 0.0099174 k( 65) = ( 0.0909091 0.4545455 0.4000000), wk = 0.0099174 k( 66) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0049587 k( 67) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0049587 k( 68) = ( 0.1818182 0.1818182 0.1000000), wk = 0.0099174 k( 69) = ( 0.1818182 0.1818182 0.2000000), wk = 0.0099174 k( 70) = ( 0.1818182 0.1818182 0.3000000), wk = 0.0099174 k( 71) = ( 0.1818182 0.1818182 0.4000000), wk = 0.0099174 k( 72) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0049587 k( 73) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0099174 k( 74) = ( 0.1818182 0.2727273 0.1000000), wk = 0.0198347 k( 75) = ( 0.1818182 0.2727273 0.2000000), wk = 0.0198347 k( 76) = ( 0.1818182 0.2727273 0.3000000), wk = 0.0198347 k( 77) = ( 0.1818182 0.2727273 0.4000000), wk = 0.0198347 k( 78) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0099174 k( 79) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0099174 k( 80) = ( 0.1818182 0.3636364 0.1000000), wk = 0.0198347 k( 81) = ( 0.1818182 0.3636364 0.2000000), wk = 0.0198347 k( 82) = ( 0.1818182 0.3636364 0.3000000), wk = 0.0198347 k( 83) = ( 0.1818182 0.3636364 0.4000000), wk = 0.0198347 k( 84) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0099174 k( 85) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0049587 k( 86) = ( 0.2727273 0.2727273 0.1000000), wk = 0.0099174 k( 87) = ( 0.2727273 0.2727273 0.2000000), wk = 0.0099174 k( 88) = ( 0.2727273 0.2727273 0.3000000), wk = 0.0099174 k( 89) = ( 0.2727273 0.2727273 0.4000000), wk = 0.0099174 k( 90) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0049587 k( 91) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0049587 k( 92) = ( 0.2727273 0.3636364 0.1000000), wk = 0.0099174 k( 93) = ( 0.2727273 0.3636364 0.2000000), wk = 0.0099174 k( 94) = ( 0.2727273 0.3636364 0.3000000), wk = 0.0099174 k( 95) = ( 0.2727273 0.3636364 0.4000000), wk = 0.0099174 k( 96) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0049587 Dense grid: 18471 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5195 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 24, 26) NL pseudopotentials 0.01 Mb ( 12, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 385) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 24, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 17.99918, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 62.2 secs per-process dynamical memory: 24.3 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 70.2 secs total energy = -187.16342078 Ry Harris-Foulkes estimate = -187.53041022 Ry estimated scf accuracy < 0.80778762 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 74.6 secs total energy = -187.33249623 Ry Harris-Foulkes estimate = -187.48060779 Ry estimated scf accuracy < 0.53821646 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 1.0 total cpu time spent up to now is 77.8 secs total energy = -187.40570663 Ry Harris-Foulkes estimate = -187.40650369 Ry estimated scf accuracy < 0.00476073 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 3.2 total cpu time spent up to now is 82.5 secs total energy = -187.40815917 Ry Harris-Foulkes estimate = -187.40819360 Ry estimated scf accuracy < 0.00104254 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 1.3 total cpu time spent up to now is 85.7 secs total energy = -187.40818998 Ry Harris-Foulkes estimate = -187.40820245 Ry estimated scf accuracy < 0.00016300 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.06E-07, avg # of iterations = 1.6 total cpu time spent up to now is 89.0 secs total energy = -187.40818887 Ry Harris-Foulkes estimate = -187.40821443 Ry estimated scf accuracy < 0.00004052 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.2 total cpu time spent up to now is 92.8 secs total energy = -187.40821965 Ry Harris-Foulkes estimate = -187.40820693 Ry estimated scf accuracy < 0.00003762 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.0 total cpu time spent up to now is 95.9 secs total energy = -187.40821588 Ry Harris-Foulkes estimate = -187.40822065 Ry estimated scf accuracy < 0.00001253 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 99.6 secs total energy = -187.40822976 Ry Harris-Foulkes estimate = -187.40821914 Ry estimated scf accuracy < 0.00000157 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 2.8 total cpu time spent up to now is 103.5 secs total energy = -187.40823398 Ry Harris-Foulkes estimate = -187.40822994 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.1 total cpu time spent up to now is 107.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 659 PWs) bands (ev): -54.0022 -54.0022 -25.8236 -25.8236 -24.7881 -24.7881 -24.7764 -24.7764 3.5533 3.5533 14.8829 14.8829 15.2469 15.2469 15.2856 15.2856 18.8808 18.8808 18.9755 18.9755 19.0169 19.0169 23.1246 23.1246 23.1486 23.1486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1035 ( 647 PWs) bands (ev): -53.9974 -53.9974 -25.8352 -25.8352 -24.8149 -24.8149 -24.7723 -24.7723 3.7609 3.7609 14.6423 14.6423 15.3362 15.3467 15.3797 15.3797 18.7127 18.7127 18.7404 18.7703 18.7895 18.7895 23.1729 23.1987 23.2050 23.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2070 ( 641 PWs) bands (ev): -53.9848 -53.9848 -25.8699 -25.8699 -24.8800 -24.8800 -24.7621 -24.7621 4.3588 4.3588 13.7957 13.7957 15.5887 15.6125 15.6361 15.6361 18.1457 18.1477 18.1477 18.1967 18.8270 18.8270 23.1822 23.2096 23.2096 23.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3104 ( 647 PWs) bands (ev): -53.9693 -53.9693 -25.9216 -25.9216 -24.9502 -24.9502 -24.7495 -24.7495 5.2694 5.2694 12.4283 12.4283 15.9216 15.9621 15.9659 15.9659 17.5595 17.5939 17.5939 17.6255 19.2485 19.2485 22.9861 23.0001 23.0001 23.0202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4139 ( 647 PWs) bands (ev): -53.9567 -53.9567 -25.9705 -25.9705 -24.9983 -24.9983 -24.7393 -24.7393 6.3153 6.3153 10.9890 10.9890 16.1849 16.2009 16.2009 16.2286 17.2163 17.2761 17.2890 17.2890 19.7676 19.7676 22.6885 22.6885 22.6924 22.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5174 ( 660 PWs) bands (ev): -53.9519 -53.9519 -25.9911 -25.9911 -25.0150 -25.0150 -24.7356 -24.7356 6.9169 6.9169 10.2389 10.2389 16.2553 16.2553 16.2808 16.2808 17.1668 17.1668 17.2345 17.2345 19.9993 19.9993 22.5374 22.5374 22.5568 22.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.0000 ( 650 PWs) bands (ev): -53.9970 -53.9970 -25.8358 -25.8358 -24.8039 -24.8039 -24.7867 -24.7867 3.7515 3.7515 14.6994 14.6994 15.2413 15.2413 15.4104 15.4104 17.7648 17.7648 18.9662 18.9662 20.2151 20.2151 22.7482 22.7482 22.8960 22.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1035 ( 647 PWs) bands (ev): -53.9922 -53.9922 -25.8467 -25.8467 -24.8219 -24.8219 -24.7918 -24.7918 3.9534 3.9536 14.6033 14.6044 15.1901 15.1965 15.4884 15.4935 17.6192 17.6300 18.6903 18.7056 19.9773 19.9823 22.8404 22.8557 23.0034 23.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2070 ( 645 PWs) bands (ev): -53.9797 -53.9797 -25.8796 -25.8795 -24.8862 -24.8862 -24.7829 -24.7829 4.5335 4.5340 13.8601 13.8610 15.3345 15.3480 15.6975 15.7090 17.4595 17.4811 18.1101 18.1354 19.5862 19.5892 22.9298 22.9485 23.1366 23.1536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050 0.3104 ( 650 PWs) bands (ev): -53.9643 -53.9643 -25.9287 -25.9287 -24.9573 -24.9573 -24.7702 -24.7702 5.4119 5.4125 12.5251 12.5259 15.6684 15.6888 15.9345 15.9526 17.3013 17.3345 17.5936 17.6226 19.5646 19.5668 22.7980 22.8128 23.0749 23.0914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4139 ( 654 PWs) bands (ev): -53.9517 -53.9517 -25.9756 -25.9756 -25.0064 -25.0064 -24.7597 -24.7597 6.4056 6.4061 11.1420 11.1426 15.9766 15.9948 16.0494 16.0677 17.0954 17.1287 17.3722 17.3909 19.8838 19.8869 22.5333 22.5410 22.8824 22.8927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1050-0.5174 ( 654 PWs) bands (ev): -53.9469 -53.9469 -25.9953 -25.9953 -25.0233 -25.0233 -24.7558 -24.7558 6.9607 6.9607 10.4422 10.4422 16.0575 16.0575 16.1069 16.1069 17.0326 17.0326 17.3591 17.3591 20.0695 20.0695 22.3982 22.3982 22.7815 22.7815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099-0.0000 ( 648 PWs) bands (ev): -53.9832 -53.9832 -25.8709 -25.8709 -24.8680 -24.8680 -24.7901 -24.7901 4.3218 4.3218 13.9847 13.9847 15.4003 15.4003 15.8161 15.8161 16.7678 16.7678 18.8864 18.8864 21.4866 21.4866 21.8682 21.8682 22.2764 22.2764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.1035 ( 652 PWs) bands (ev): -53.9785 -53.9785 -25.8802 -25.8801 -24.8717 -24.8716 -24.8099 -24.8099 4.5062 4.5072 14.0480 14.0521 15.1799 15.1883 15.8425 15.8492 16.6781 16.6943 18.6016 18.6185 21.0915 21.0931 22.1276 22.1387 22.5136 22.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.2070 ( 650 PWs) bands (ev): -53.9661 -53.9661 -25.9080 -25.9079 -24.9113 -24.9112 -24.8272 -24.8271 5.0325 5.0343 13.8626 13.8645 14.7463 14.7629 15.8772 15.8905 16.7461 16.7710 18.0923 18.1174 20.4538 20.4625 22.4206 22.4303 22.9470 22.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.3104 ( 649 PWs) bands (ev): -53.9508 -53.9508 -25.9504 -25.9503 -24.9795 -24.9794 -24.8194 -24.8194 5.8128 5.8151 12.7344 12.7360 15.0018 15.0224 15.8067 15.8209 16.8749 16.9061 17.7884 17.8117 20.0648 20.0792 22.4622 22.4663 23.2354 23.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4139 ( 654 PWs) bands (ev): -53.9384 -53.9384 -25.9916 -25.9916 -25.0299 -25.0299 -24.8096 -24.8096 6.6553 6.6573 11.5423 11.5438 15.3975 15.4166 15.6474 15.6557 16.8081 16.8356 17.7583 17.7711 20.0981 20.1110 22.2904 22.2913 23.3265 23.3351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5174 ( 656 PWs) bands (ev): -53.9336 -53.9336 -26.0090 -26.0090 -25.0474 -25.0474 -24.8056 -24.8056 7.0904 7.0904 10.9802 10.9802 15.5673 15.5673 15.6056 15.6056 16.7251 16.7251 17.7911 17.7911 20.2085 20.2085 22.1727 22.1727 23.3351 23.3351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 648 PWs) bands (ev): -53.9650 -53.9650 -25.9223 -25.9223 -24.9470 -24.9470 -24.7924 -24.7924 5.1887 5.1887 12.9935 12.9935 15.5435 15.5435 15.9898 15.9898 16.4247 16.4247 18.7835 18.7835 21.0150 21.0150 21.4845 21.4845 22.6176 22.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.1035 ( 648 PWs) bands (ev): -53.9604 -53.9604 -25.9293 -25.9292 -24.9485 -24.9485 -24.8149 -24.8149 5.3438 5.3463 13.0647 13.0702 15.2147 15.2319 16.0937 16.1168 16.3179 16.3260 18.5586 18.5788 21.0084 21.0277 21.8644 21.8763 22.4472 22.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.2070 ( 649 PWs) bands (ev): -53.9482 -53.9482 -25.9507 -25.9506 -24.9666 -24.9665 -24.8553 -24.8553 5.7793 5.7836 13.1534 13.1563 14.5555 14.5797 15.9821 15.9946 16.3899 16.4190 18.3066 18.3300 20.6943 20.7261 22.3603 22.3747 22.6244 22.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.3104 ( 648 PWs) bands (ev): -53.9331 -53.9331 -25.9844 -25.9842 -25.0180 -25.0178 -24.8672 -24.8672 6.3970 6.4021 12.7199 12.7240 14.3757 14.4100 15.5255 15.5338 16.6631 16.6952 18.2827 18.2996 20.2721 20.3049 22.3924 22.4088 23.3250 23.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.4139 ( 658 PWs) bands (ev): -53.9209 -53.9209 -26.0181 -26.0181 -25.0659 -25.0658 -24.8629 -24.8628 7.0097 7.0135 11.9720 11.9736 14.6625 14.6888 15.1609 15.1648 16.7017 16.7276 18.3637 18.3723 20.2092 20.2334 22.2684 22.2830 23.7837 23.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149-0.5174 ( 642 PWs) bands (ev): -53.9161 -53.9161 -26.0323 -26.0323 -25.0832 -25.0832 -24.8597 -24.8597 7.2937 7.2937 11.6222 11.6222 14.8437 14.8437 15.0275 15.0275 16.6543 16.6543 18.4109 18.4109 20.3038 20.3038 22.1611 22.1611 23.9421 23.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.0000 ( 652 PWs) bands (ev): -53.9484 -53.9484 -25.9750 -25.9750 -25.0141 -25.0141 -24.7934 -24.7934 6.2021 6.2021 11.9521 11.9521 15.4551 15.4551 15.4770 15.4770 17.1221 17.1221 18.6902 18.6902 20.5832 20.5832 20.6961 20.6961 23.4583 23.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.1035 ( 653 PWs) bands (ev): -53.9438 -53.9438 -25.9799 -25.9798 -25.0149 -25.0148 -24.8169 -24.8169 6.3175 6.3226 12.0102 12.0179 14.9446 14.9618 15.9441 15.9646 16.7214 16.7325 18.7022 18.7279 20.5596 20.5778 21.1750 21.1905 23.2020 23.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.2070 ( 648 PWs) bands (ev): -53.9317 -53.9317 -25.9955 -25.9954 -25.0257 -25.0256 -24.8657 -24.8656 6.6311 6.6396 12.1397 12.1451 14.4460 14.4752 15.9479 15.9569 16.4345 16.4616 18.7886 18.8101 20.3894 20.4240 22.2019 22.2168 22.8149 22.8351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.3104 ( 644 PWs) bands (ev): -53.9168 -53.9168 -26.0214 -26.0212 -25.0622 -25.0620 -24.8949 -24.8948 7.0370 7.0459 12.1894 12.1984 14.1218 14.1694 15.2358 15.2409 16.8601 16.8903 18.9063 18.9198 20.1421 20.1810 22.6202 22.6504 23.2748 23.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.4139 ( 649 PWs) bands (ev): -53.9047 -53.9047 -26.0483 -26.0482 -25.1039 -25.1038 -24.8992 -24.8991 7.3854 7.3908 12.1097 12.1232 14.0435 14.0848 14.7604 14.7626 17.0713 17.0934 19.0051 19.0116 20.1461 20.1741 22.4612 22.4862 24.0970 24.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199-0.5174 ( 646 PWs) bands (ev): -53.9001 -53.9001 -26.0600 -26.0600 -25.1205 -25.1205 -24.8982 -24.8982 7.5261 7.5261 12.0589 12.0589 14.0672 14.0672 14.5956 14.5956 17.1155 17.1155 19.0454 19.0454 20.2606 20.2606 22.3609 22.3609 24.4151 24.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249-0.0000 ( 654 PWs) bands (ev): -53.9384 -53.9384 -26.0088 -26.0088 -25.0515 -25.0515 -24.7934 -24.7934 7.0243 7.0243 11.1436 11.1436 15.1901 15.1901 15.3089 15.3089 17.6868 17.6868 18.6356 18.6356 20.0966 20.0966 20.5298 20.5298 23.9005 23.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6390 0.6390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1035 ( 657 PWs) bands (ev): -53.9339 -53.9339 -26.0125 -26.0124 -25.0520 -25.0519 -24.8172 -24.8172 7.1013 7.1101 11.2012 11.2123 14.7095 14.7259 15.8877 15.9049 16.9102 16.9218 19.0172 19.0516 20.4282 20.4447 20.6068 20.6309 23.6255 23.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.2070 ( 659 PWs) bands (ev): -53.9219 -53.9219 -26.0250 -26.0248 -25.0607 -25.0605 -24.8691 -24.8691 7.2977 7.3113 11.3789 11.3883 14.3196 14.3503 15.8856 15.8925 16.5854 16.6083 19.2456 19.2680 20.1751 20.2068 21.8334 21.8511 23.1482 23.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.3104 ( 655 PWs) bands (ev): -53.9071 -53.9071 -26.0463 -26.0461 -25.0908 -25.0906 -24.9059 -24.9059 7.5093 7.5215 11.6566 11.6645 14.0210 14.0714 15.0634 15.0672 17.2368 17.2614 19.3614 19.3736 19.9449 19.9812 22.8191 22.8562 23.1643 23.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.4139 ( 640 PWs) bands (ev): -53.8951 -53.8951 -26.0690 -26.0689 -25.1282 -25.1280 -24.9156 -24.9155 7.6482 7.6547 11.9964 12.0195 13.7267 13.7777 14.5404 14.5421 17.6832 17.6994 19.4339 19.4395 19.9581 19.9839 22.6309 22.6623 24.2338 24.2396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6982 0.4128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.5174 ( 640 PWs) bands (ev): -53.8905 -53.8905 -26.0792 -26.0792 -25.1439 -25.1439 -24.9162 -24.9162 7.6941 7.6941 12.2130 12.2130 13.5716 13.5716 14.3616 14.3616 17.8386 17.8386 19.4612 19.4612 20.0517 20.0517 22.5642 22.5642 24.6660 24.6660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 651 PWs) bands (ev): -53.9875 -53.9875 -25.8601 -25.8588 -24.8481 -24.8464 -24.7904 -24.7901 4.1356 4.1363 14.2263 14.2288 15.3454 15.3490 15.6713 15.6726 17.0187 17.0233 18.8911 18.9015 21.1596 21.1659 22.1434 22.1601 22.4152 22.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1035 ( 649 PWs) bands (ev): -53.9828 -53.9828 -25.8698 -25.8685 -24.8526 -24.8516 -24.8090 -24.8085 4.3261 4.3270 14.2778 14.2816 15.1595 15.1670 15.6850 15.6948 16.9291 16.9497 18.5991 18.6235 20.8476 20.8586 22.3036 22.3260 22.6394 22.6628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2070 ( 651 PWs) bands (ev): -53.9704 -53.9704 -25.8992 -25.8980 -24.9013 -24.9008 -24.8173 -24.8154 4.8705 4.8719 13.9257 13.9287 14.8838 14.8987 15.7815 15.7975 16.9565 16.9967 18.0384 18.0802 20.2807 20.2911 22.5167 22.5421 23.0042 23.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.3104 ( 655 PWs) bands (ev): -53.9551 -53.9551 -25.9437 -25.9427 -24.9720 -24.9711 -24.8067 -24.8046 5.6837 5.6854 12.6879 12.6902 15.1843 15.2014 15.8477 15.8628 17.0011 17.0514 17.6759 17.7209 19.9694 19.9778 22.4986 22.5209 23.1979 23.2237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7982 0.1260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4139 ( 653 PWs) bands (ev): -53.9426 -53.9426 -25.9866 -25.9857 -25.0224 -25.0213 -24.7963 -24.7941 6.5758 6.5773 11.4225 11.4243 15.5023 15.5138 15.8482 15.8616 16.8680 16.9021 17.6381 17.6594 20.0545 20.0613 22.3036 22.3222 23.2031 23.2235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.5174 ( 652 PWs) bands (ev): -53.9378 -53.9378 -26.0047 -26.0038 -25.0398 -25.0387 -24.7922 -24.7900 7.0482 7.0483 10.8145 10.8153 15.5693 15.5760 15.9132 15.9220 16.7802 16.7894 17.6636 17.6731 20.1712 20.1713 22.1879 22.2056 23.1732 23.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.8292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 655 PWs) bands (ev): -53.9716 -53.9716 -25.9044 -25.9008 -24.9201 -24.9152 -24.7950 -24.7942 4.8556 4.8577 13.4096 13.4127 15.4834 15.4908 16.1574 16.1625 16.2556 16.2614 18.7615 18.7750 21.2893 21.3062 21.6871 21.7115 22.2740 22.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1035 ( 653 PWs) bands (ev): -53.9669 -53.9669 -25.9121 -25.9086 -24.9210 -24.9166 -24.8174 -24.8170 5.0229 5.0256 13.5013 13.5074 15.2719 15.2850 15.7851 15.8050 16.5156 16.5514 18.4833 18.5147 21.3315 21.3536 21.8226 21.8328 22.2995 22.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2070 ( 648 PWs) bands (ev): -53.9546 -53.9546 -25.9356 -25.9323 -24.9413 -24.9401 -24.8542 -24.8516 5.4947 5.4983 13.6189 13.6251 14.4772 14.4939 15.7436 15.7627 16.6567 16.7068 18.1222 18.1671 20.8630 20.8837 22.0698 22.0974 22.7949 22.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.3104 ( 651 PWs) bands (ev): -53.9395 -53.9395 -25.9724 -25.9695 -25.0006 -24.9993 -24.8584 -24.8536 6.1775 6.1816 12.8598 12.8630 14.4543 14.4741 15.6003 15.6127 16.7243 16.7681 18.0841 18.1187 20.3601 20.3799 22.2040 22.2289 23.3203 23.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4139 ( 649 PWs) bands (ev): -53.9271 -53.9271 -26.0087 -26.0060 -25.0509 -25.0488 -24.8509 -24.8457 6.8805 6.8837 11.8638 11.8665 14.7162 14.7266 15.5142 15.5265 16.6513 16.6832 18.1902 18.2094 20.2346 20.2497 22.1241 22.1455 23.6366 23.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5174 ( 650 PWs) bands (ev): -53.9224 -53.9224 -26.0242 -26.0216 -25.0688 -25.0665 -24.8473 -24.8420 7.2206 7.2209 11.4155 11.4176 14.7658 14.7680 15.5978 15.6035 16.5520 16.5655 18.2400 18.2537 20.2822 20.2830 22.0437 22.0640 23.7338 23.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 649 PWs) bands (ev): -53.9541 -53.9541 -25.9571 -25.9509 -24.9938 -24.9854 -24.7984 -24.7970 5.8044 5.8088 12.4634 12.4651 15.4281 15.4370 15.6673 15.6733 16.8117 16.8208 18.6207 18.6353 20.6094 20.6251 20.9485 20.9770 23.2376 23.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1035 ( 648 PWs) bands (ev): -53.9495 -53.9495 -25.9627 -25.9566 -24.9935 -24.9856 -24.8223 -24.8212 5.9370 5.9426 12.5446 12.5519 15.0779 15.0943 15.7046 15.7247 16.7299 16.7623 18.5095 18.5458 20.7186 20.7411 21.3144 21.3400 23.0001 23.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2070 ( 648 PWs) bands (ev): -53.9374 -53.9374 -25.9804 -25.9746 -25.0022 -24.9968 -24.8715 -24.8703 6.3011 6.3084 12.7049 12.7122 14.4160 14.4389 15.6179 15.6373 16.5912 16.6333 18.5620 18.5990 20.6534 20.6852 22.0258 22.0466 22.7900 22.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3104 ( 653 PWs) bands (ev): -53.9225 -53.9225 -26.0091 -26.0037 -25.0400 -25.0392 -24.8982 -24.8928 6.7966 6.8040 12.6009 12.6100 14.0080 14.0430 15.2749 15.2865 16.7098 16.7476 18.7510 18.7779 20.3627 20.3962 22.2471 22.2822 23.3263 23.3606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.4139 ( 650 PWs) bands (ev): -53.9103 -53.9103 -26.0383 -26.0333 -25.0851 -25.0835 -24.8991 -24.8919 7.2569 7.2618 12.1787 12.1859 13.9290 13.9488 15.1668 15.1792 16.7489 16.7798 18.9023 18.9214 20.2605 20.2843 22.1953 22.2227 23.9543 23.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5174 ( 646 PWs) bands (ev): -53.9056 -53.9056 -26.0509 -26.0462 -25.1027 -25.1006 -24.8971 -24.8896 7.4561 7.4567 11.9620 11.9655 13.8935 13.8947 15.2365 15.2391 16.7025 16.7213 18.9546 18.9716 20.3137 20.3176 22.1245 22.1446 24.2041 24.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 649 PWs) bands (ev): -53.9408 -53.9408 -26.0006 -25.9924 -25.0470 -25.0360 -24.7999 -24.7981 6.7600 6.7678 11.5717 11.5733 15.1840 15.1923 15.3045 15.3107 17.4795 17.4940 18.5135 18.5285 20.1551 20.1612 20.4934 20.5189 23.8757 23.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1035 ( 652 PWs) bands (ev): -53.9362 -53.9362 -26.0047 -25.9966 -25.0463 -25.0357 -24.8246 -24.8230 6.8517 6.8617 11.6399 11.6497 14.7513 14.7655 15.6591 15.6741 16.9438 16.9669 18.8036 18.8390 20.3717 20.3984 20.7162 20.7557 23.6001 23.6115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2070 ( 654 PWs) bands (ev): -53.9243 -53.9243 -26.0181 -26.0103 -25.0509 -25.0424 -24.8781 -24.8778 7.0897 7.1021 11.8074 11.8163 14.3239 14.3517 15.5056 15.5204 16.6823 16.7123 19.1386 19.1682 20.2688 20.2969 21.7489 21.7656 23.1366 23.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.3104 ( 646 PWs) bands (ev): -53.9094 -53.9094 -26.0407 -26.0334 -25.0771 -25.0733 -24.9176 -24.9132 7.3770 7.3881 11.9752 11.9841 13.9265 13.9681 15.0150 15.0232 17.0076 17.0398 19.3978 19.4183 20.1002 20.1341 22.4781 22.5150 23.2330 23.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.4139 ( 645 PWs) bands (ev): -53.8974 -53.8974 -26.0647 -26.0580 -25.1138 -25.1135 -24.9274 -24.9200 7.6013 7.6076 12.1249 12.1444 13.4453 13.4782 14.9199 14.9324 17.2331 17.2642 19.5463 19.5608 20.1216 20.1497 22.4085 22.4412 24.0780 24.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.5174 ( 640 PWs) bands (ev): -53.8928 -53.8928 -26.0753 -26.0687 -25.1301 -25.1293 -24.9277 -24.9195 7.6855 7.6866 12.2349 12.2393 13.1979 13.2009 14.9615 14.9623 17.2827 17.3103 19.5940 19.6080 20.2121 20.2288 22.3324 22.3525 24.4673 24.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 658 PWs) bands (ev): -53.9359 -53.9359 -26.0177 -26.0087 -25.0662 -25.0543 -24.8003 -24.7984 7.2280 7.2384 11.1363 11.1405 15.0467 15.0543 15.1820 15.1883 17.8170 17.8362 18.4737 18.4883 19.8607 19.8663 20.4366 20.4555 24.0964 24.1093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1035 ( 656 PWs) bands (ev): -53.9313 -53.9313 -26.0211 -26.0123 -25.0653 -25.0537 -24.8251 -24.8234 7.2961 7.3094 11.2056 11.2181 14.6194 14.6336 15.6200 15.6326 17.0033 17.0179 19.0789 19.1156 20.1895 20.2106 20.4773 20.5174 23.8170 23.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2070 ( 656 PWs) bands (ev): -53.9194 -53.9194 -26.0330 -26.0244 -25.0690 -25.0593 -24.8798 -24.8796 7.4625 7.4783 11.3966 11.4077 14.2724 14.3018 15.4582 15.4673 16.7515 16.7737 19.4369 19.4606 20.1206 20.1465 21.5525 21.5727 23.3055 23.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.3104 ( 646 PWs) bands (ev): -53.9046 -53.9046 -26.0534 -26.0454 -25.0918 -25.0868 -24.9231 -24.9192 7.6381 7.6511 11.6645 11.6715 13.9066 13.9493 14.9217 14.9252 17.2190 17.2483 19.6765 19.6839 19.9458 19.9833 22.5896 22.6204 23.1688 23.2066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.4139 ( 645 PWs) bands (ev): -53.8926 -53.8926 -26.0755 -26.0681 -25.1258 -25.1246 -24.9362 -24.9290 7.7506 7.7573 12.0030 12.0261 13.3133 13.3494 14.8311 14.8435 17.5683 17.6017 19.7970 19.8115 20.0074 20.0572 22.5219 22.5562 24.0881 24.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.5174 ( 638 PWs) bands (ev): -53.8880 -53.8880 -26.0853 -26.0781 -25.1407 -25.1407 -24.9374 -24.9293 7.7869 7.7881 12.2969 12.3017 12.9266 12.9301 14.8606 14.8608 17.6738 17.7084 19.8550 19.8649 20.0992 20.1479 22.4436 22.4641 24.5407 24.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8212 0.2657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 656 PWs) bands (ev): -53.9563 -53.9563 -25.9496 -25.9410 -24.9847 -24.9728 -24.8036 -24.8013 5.6636 5.6695 12.7245 12.7281 15.3400 15.3529 15.7738 15.7831 16.6809 16.6928 18.5375 18.5585 20.6110 20.6301 21.0082 21.0441 23.1848 23.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1035 ( 647 PWs) bands (ev): -53.9516 -53.9516 -25.9554 -25.9470 -24.9832 -24.9720 -24.8281 -24.8262 5.8016 5.8080 12.8358 12.8442 15.1680 15.1697 15.4250 15.4339 16.8232 16.8678 18.3701 18.4190 20.8404 20.8758 21.2468 21.2882 22.9549 22.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2070 ( 648 PWs) bands (ev): -53.9395 -53.9395 -25.9740 -25.9660 -24.9886 -24.9811 -24.8794 -24.8777 6.1828 6.1900 13.0980 13.1106 14.2418 14.2481 15.4114 15.4260 16.7061 16.7563 18.4618 18.5114 20.9399 20.9593 21.6970 21.7080 22.8404 22.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3104 ( 652 PWs) bands (ev): -53.9246 -53.9246 -26.0038 -25.9965 -25.0268 -25.0262 -24.9053 -24.8969 6.7106 6.7177 12.9376 12.9417 13.7527 13.7668 15.2743 15.2892 16.6661 16.7079 18.7341 18.7688 20.6070 20.6222 21.9027 21.9330 23.3496 23.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.4139 ( 650 PWs) bands (ev): -53.9124 -53.9124 -26.0341 -26.0274 -25.0749 -25.0718 -24.9039 -24.8931 7.2151 7.2198 12.2444 12.2483 13.7815 13.7882 15.3804 15.3978 16.6146 16.6492 18.9246 18.9485 20.3650 20.3780 21.9628 21.9910 23.8951 23.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.5174 ( 648 PWs) bands (ev): -53.9077 -53.9077 -26.0471 -26.0407 -25.0931 -25.0893 -24.9013 -24.8901 7.4396 7.4405 11.9365 11.9412 13.7559 13.7573 15.5831 15.5873 16.5043 16.5275 18.9835 19.0042 20.3318 20.3367 21.9528 21.9804 24.1165 24.1417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 650 PWs) bands (ev): -53.9422 -53.9422 -25.9922 -25.9789 -25.0430 -25.0246 -24.8104 -24.8067 6.5889 6.6005 12.0702 12.0704 14.8705 14.8844 15.4342 15.4459 17.3410 17.3609 18.3104 18.3352 20.0479 20.0561 20.4997 20.5358 23.9377 23.9569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1035 ( 645 PWs) bands (ev): -53.9376 -53.9376 -25.9966 -25.9835 -25.0402 -25.0222 -24.8366 -24.8332 6.6878 6.6999 12.1752 12.1853 14.6593 14.6699 15.2975 15.3106 17.0897 17.1319 18.5249 18.5764 20.2996 20.3321 20.7161 20.7655 23.6541 23.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2070 ( 648 PWs) bands (ev): -53.9257 -53.9257 -26.0110 -25.9985 -25.0379 -25.0228 -24.8956 -24.8943 6.9520 6.9642 12.4033 12.4172 14.1287 14.1406 15.0393 15.0549 16.7887 16.8274 19.0887 19.1321 20.4103 20.4304 21.4825 21.4974 23.1879 23.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.3104 ( 646 PWs) bands (ev): -53.9108 -53.9108 -26.0349 -26.0233 -25.0562 -25.0509 -24.9408 -24.9330 7.2944 7.3049 12.4767 12.4871 13.5612 13.5807 14.9317 14.9483 16.8133 16.8506 19.5385 19.5679 20.3940 20.4146 21.9478 21.9787 23.2801 23.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.4139 ( 645 PWs) bands (ev): -53.8988 -53.8988 -26.0600 -26.0492 -25.0943 -25.0927 -24.9497 -24.9360 7.5923 7.5984 12.3582 12.3702 13.0462 13.0629 15.2672 15.2852 16.8516 16.8882 19.7068 19.7206 20.3927 20.4195 22.0036 22.0375 23.9370 23.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.5174 ( 644 PWs) bands (ev): -53.8942 -53.8942 -26.0710 -26.0606 -25.1122 -25.1090 -24.9491 -24.9340 7.7142 7.7159 12.3026 12.3096 12.8247 12.8287 15.5360 15.5387 16.8011 16.8339 19.7303 19.7392 20.4219 20.4505 21.9989 22.0295 24.2921 24.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 654 PWs) bands (ev): -53.9338 -53.9338 -26.0181 -26.0019 -25.0777 -25.0554 -24.8137 -24.8094 7.3011 7.3193 11.5869 11.5929 14.4288 14.4417 15.2637 15.2766 17.9101 17.9430 18.1712 18.1962 19.6678 19.6723 20.2146 20.2515 24.3537 24.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1035 ( 654 PWs) bands (ev): -53.9293 -53.9293 -26.0217 -26.0058 -25.0743 -25.0524 -24.8409 -24.8366 7.3642 7.3826 11.6808 11.6937 14.2996 14.3096 15.1794 15.1895 17.1921 17.2142 18.9568 18.9934 19.8913 19.9110 20.3563 20.4045 24.0646 24.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2070 ( 651 PWs) bands (ev): -53.9174 -53.9174 -26.0337 -26.0184 -25.0688 -25.0491 -24.9036 -24.9008 7.5265 7.5439 11.8606 11.8738 14.1394 14.1601 14.7215 14.7329 16.9200 16.9475 19.6349 19.6650 20.0080 20.0252 21.1981 21.2224 23.4906 23.5038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.3104 ( 649 PWs) bands (ev): -53.9027 -53.9027 -26.0544 -26.0401 -25.0776 -25.0671 -24.9573 -24.9518 7.7214 7.7346 11.9468 11.9545 13.6391 13.6607 14.7079 14.7201 17.0579 17.0935 19.9236 19.9384 20.2245 20.2741 22.1376 22.1541 23.1737 23.2043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.4139 ( 640 PWs) bands (ev): -53.8907 -53.8907 -26.0765 -26.0632 -25.1062 -25.1053 -24.9747 -24.9605 7.8744 7.8813 12.0300 12.0437 12.9035 12.9223 15.2152 15.2317 17.2023 17.2433 19.8737 19.8855 20.6703 20.7205 22.2095 22.2430 23.8111 23.8471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.5174 ( 636 PWs) bands (ev): -53.8861 -53.8861 -26.0863 -26.0734 -25.1226 -25.1209 -24.9758 -24.9596 7.9320 7.9345 12.2396 12.2452 12.4437 12.4519 15.4940 15.4958 17.2309 17.2728 19.8665 19.8710 20.8662 20.9210 22.0983 22.1309 24.3073 24.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 654 PWs) bands (ev): -53.9331 -53.9331 -26.0169 -25.9979 -25.0823 -25.0557 -24.8206 -24.8150 7.3081 7.3288 11.9753 11.9796 13.9772 13.9938 15.3192 15.3354 17.9560 17.9974 18.0246 18.0498 19.6032 19.6048 20.0875 20.1361 24.4684 24.4923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1035 ( 653 PWs) bands (ev): -53.9286 -53.9286 -26.0206 -26.0019 -25.0776 -25.0512 -24.8490 -24.8432 7.3702 7.3904 12.1017 12.1149 13.8840 13.8998 15.0614 15.0758 17.3220 17.3526 18.7977 18.8420 19.8277 19.8556 20.2705 20.3282 24.1756 24.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2070 ( 649 PWs) bands (ev): -53.9167 -53.9167 -26.0328 -26.0149 -25.0669 -25.0418 -24.9174 -24.9121 7.5355 7.5533 12.2824 12.3011 13.8049 13.8186 14.4845 14.5008 16.9929 17.0249 19.6875 19.7319 19.9587 19.9682 21.0485 21.0743 23.5692 23.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.3104 ( 641 PWs) bands (ev): -53.9019 -53.9019 -26.0537 -26.0370 -25.0643 -25.0500 -24.9793 -24.9748 7.7488 7.7620 12.1739 12.1860 13.4272 13.4335 14.6177 14.6344 16.9831 17.0207 19.9538 19.9593 20.4911 20.5359 21.8754 21.8910 23.1720 23.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.4139 ( 636 PWs) bands (ev): -53.8899 -53.8899 -26.0760 -26.0604 -25.0905 -25.0889 -25.0002 -24.9811 7.9335 7.9406 12.0052 12.0117 12.8000 12.8073 15.3642 15.3787 17.0400 17.0821 19.8937 19.8977 21.0329 21.0813 22.0015 22.0373 23.6870 23.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.5174 ( 636 PWs) bands (ev): -53.8854 -53.8854 -26.0859 -26.0708 -25.1093 -25.1045 -25.0004 -24.9785 8.0085 8.0117 11.9674 11.9736 12.5188 12.5286 15.7610 15.7637 17.0338 17.0770 19.8515 19.8541 21.2384 21.2943 21.9017 21.9375 24.2214 24.2533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 650 PWs) bands (ev): -53.9297 -53.9297 -26.0255 -26.0043 -25.0977 -25.0679 -24.8243 -24.8179 7.6132 7.6390 12.0893 12.0963 13.4285 13.4466 15.2893 15.3073 17.8925 17.9280 18.3345 18.3868 19.4081 19.4122 19.8437 19.9066 24.6632 24.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1035 ( 650 PWs) bands (ev): -53.9252 -53.9252 -26.0290 -26.0081 -25.0922 -25.0625 -24.8534 -24.8468 7.6580 7.6825 12.2270 12.2407 13.3748 13.3904 14.9936 15.0074 17.3953 17.4092 19.1514 19.1767 19.5021 19.5148 20.0533 20.1139 24.3740 24.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2070 ( 653 PWs) bands (ev): -53.9133 -53.9133 -26.0406 -26.0205 -25.0787 -25.0493 -24.9255 -24.9183 7.7805 7.8011 12.2801 12.2973 13.6249 13.6315 14.2714 14.2799 17.1072 17.1363 19.6497 19.6522 20.1588 20.1946 20.7443 20.7754 23.7323 23.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.3104 ( 645 PWs) bands (ev): -53.8986 -53.8986 -26.0605 -26.0417 -25.0662 -25.0444 -24.9961 -24.9951 7.9456 7.9598 11.9833 11.9954 13.4558 13.4627 14.4809 14.4900 17.0901 17.1297 19.7732 19.7761 20.8394 20.8808 21.8904 21.8986 23.0957 23.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.4139 ( 640 PWs) bands (ev): -53.8867 -53.8867 -26.0818 -26.0643 -25.0841 -25.0809 -25.0261 -25.0032 8.0944 8.1019 11.7130 11.7215 12.8275 12.8366 15.4132 15.4223 17.1543 17.2003 19.8002 19.8036 21.3726 21.4037 22.2970 22.3090 23.4059 23.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.5174 ( 638 PWs) bands (ev): -53.8821 -53.8821 -26.0913 -26.0743 -25.1041 -25.0969 -25.0257 -24.9993 8.1561 8.1602 11.6196 11.6269 12.5851 12.5958 15.8435 15.8463 17.1810 17.2292 19.7809 19.7811 21.7975 21.8610 21.8703 21.9081 24.1687 24.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 17.6946 ev ! total energy = -187.40823840 Ry Harris-Foulkes estimate = -187.40823402 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.46105507 Ry hartree contribution = 40.15405238 Ry xc contribution = -26.90725971 Ry ewald contribution = -142.19393311 Ry smearing contrib. (-TS) = -0.00004290 Ry convergence has been achieved in 11 iterations Writing output data file CrC.save init_run : 4.93s CPU 23.01s WALL ( 1 calls) electrons : 41.35s CPU 45.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 4.51s WALL ( 1 calls) potinit : 0.43s CPU 2.23s WALL ( 1 calls) Called by electrons: c_bands : 34.22s CPU 34.86s WALL ( 11 calls) sum_band : 5.72s CPU 6.37s WALL ( 11 calls) v_of_rho : 0.22s CPU 1.26s WALL ( 12 calls) v_h : 0.01s CPU 0.04s WALL ( 12 calls) v_xc : 0.21s CPU 0.57s WALL ( 12 calls) newd : 0.63s CPU 1.18s WALL ( 12 calls) mix_rho : 0.33s CPU 1.68s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.25s WALL ( 2208 calls) cegterg : 33.04s CPU 32.99s WALL ( 1056 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.66s WALL ( 1056 calls) addusdens : 0.18s CPU 0.18s WALL ( 11 calls) Called by *egterg: h_psi : 19.55s CPU 21.24s WALL ( 3189 calls) s_psi : 1.17s CPU 1.48s WALL ( 3189 calls) g_psi : 0.01s CPU 0.02s WALL ( 2037 calls) cdiaghg : 6.42s CPU 6.70s WALL ( 3093 calls) cegterg:over : 2.60s CPU 2.09s WALL ( 2037 calls) cegterg:upda : 0.03s CPU 0.10s WALL ( 2037 calls) cegterg:last : 0.00s CPU 0.06s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 16.55s CPU 17.84s WALL ( 3189 calls) h_psi:vnl : 2.99s CPU 3.37s WALL ( 3189 calls) add_vuspsi : 0.35s CPU 1.00s WALL ( 3189 calls) General routines calbec : 3.67s CPU 2.95s WALL ( 4245 calls) fft : 0.87s CPU 2.35s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 19.34s CPU 20.28s WALL ( 309916 calls) interpolate : 0.10s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 15.20s CPU 16.11s WALL ( 310364 calls) PWSCF : 0m53.16s CPU 1m58.39s WALL This run was terminated on: 17:31:30 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=