Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:33 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 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 17 9 3 278 107 23 Max 18 10 4 282 121 26 Sum 613 349 121 10081 4111 869 bravais-lattice index = 14 lattice parameter (alat) = 5.2862 a.u. unit-cell volume = 104.4493 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.286158 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 146 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.1049728 -0.0371135), wk = 0.0045079 k( 8) = ( 0.0000000 0.1049728 0.0742270), wk = 0.0045079 k( 9) = ( 0.0000000 0.1049728 0.1855674), wk = 0.0045079 k( 10) = ( 0.0000000 0.1049728 0.2969078), wk = 0.0045079 k( 11) = ( 0.0000000 0.1049728 0.4082483), wk = 0.0045079 k( 12) = ( 0.0000000 0.1049728 0.5195887), wk = 0.0045079 k( 13) = ( 0.0000000 0.1049728 -0.5938157), wk = 0.0045079 k( 14) = ( 0.0000000 0.1049728 -0.4824753), wk = 0.0045079 k( 15) = ( 0.0000000 0.1049728 -0.3711348), wk = 0.0045079 k( 16) = ( 0.0000000 0.1049728 -0.2597944), wk = 0.0045079 k( 17) = ( 0.0000000 0.1049728 -0.1484539), wk = 0.0045079 k( 18) = ( 0.0000000 0.2099456 -0.0742270), wk = 0.0045079 k( 19) = ( 0.0000000 0.2099456 0.0371135), wk = 0.0045079 k( 20) = ( 0.0000000 0.2099456 0.1484539), wk = 0.0045079 k( 21) = ( 0.0000000 0.2099456 0.2597944), wk = 0.0045079 k( 22) = ( 0.0000000 0.2099456 0.3711348), wk = 0.0045079 k( 23) = ( 0.0000000 0.2099456 0.4824753), wk = 0.0045079 k( 24) = ( 0.0000000 0.2099456 -0.6309292), wk = 0.0045079 k( 25) = ( 0.0000000 0.2099456 -0.5195887), wk = 0.0045079 k( 26) = ( 0.0000000 0.2099456 -0.4082483), wk = 0.0045079 k( 27) = ( 0.0000000 0.2099456 -0.2969078), wk = 0.0045079 k( 28) = ( 0.0000000 0.2099456 -0.1855674), wk = 0.0045079 k( 29) = ( 0.0000000 0.3149183 -0.1113404), wk = 0.0045079 k( 30) = ( 0.0000000 0.3149183 0.0000000), wk = 0.0045079 k( 31) = ( 0.0000000 0.3149183 0.1113404), wk = 0.0045079 k( 32) = ( 0.0000000 0.3149183 0.2226809), wk = 0.0045079 k( 33) = ( 0.0000000 0.3149183 0.3340213), wk = 0.0045079 k( 34) = ( 0.0000000 0.3149183 0.4453618), wk = 0.0045079 k( 35) = ( 0.0000000 0.3149183 -0.6680427), wk = 0.0045079 k( 36) = ( 0.0000000 0.3149183 -0.5567022), wk = 0.0045079 k( 37) = ( 0.0000000 0.3149183 -0.4453618), wk = 0.0045079 k( 38) = ( 0.0000000 0.3149183 -0.3340213), wk = 0.0045079 k( 39) = ( 0.0000000 0.3149183 -0.2226809), wk = 0.0045079 k( 40) = ( 0.0000000 0.4198911 -0.1484539), wk = 0.0045079 k( 41) = ( 0.0000000 0.4198911 -0.0371135), wk = 0.0045079 k( 42) = ( 0.0000000 0.4198911 0.0742270), wk = 0.0045079 k( 43) = ( 0.0000000 0.4198911 0.1855674), wk = 0.0045079 k( 44) = ( 0.0000000 0.4198911 0.2969078), wk = 0.0045079 k( 45) = ( 0.0000000 0.4198911 0.4082483), wk = 0.0045079 k( 46) = ( 0.0000000 0.4198911 -0.7051561), wk = 0.0045079 k( 47) = ( 0.0000000 0.4198911 -0.5938157), wk = 0.0045079 k( 48) = ( 0.0000000 0.4198911 -0.4824753), wk = 0.0045079 k( 49) = ( 0.0000000 0.4198911 -0.3711348), wk = 0.0045079 k( 50) = ( 0.0000000 0.4198911 -0.2597944), wk = 0.0045079 k( 51) = ( 0.0000000 0.5248639 -0.1855674), wk = 0.0045079 k( 52) = ( 0.0000000 0.5248639 -0.0742270), wk = 0.0045079 k( 53) = ( 0.0000000 0.5248639 0.0371135), wk = 0.0045079 k( 54) = ( 0.0000000 0.5248639 0.1484539), wk = 0.0045079 k( 55) = ( 0.0000000 0.5248639 0.2597944), wk = 0.0045079 k( 56) = ( 0.0000000 0.5248639 0.3711348), wk = 0.0045079 k( 57) = ( 0.0000000 0.5248639 -0.7422696), wk = 0.0045079 k( 58) = ( 0.0000000 0.5248639 -0.6309292), wk = 0.0045079 k( 59) = ( 0.0000000 0.5248639 -0.5195887), wk = 0.0045079 k( 60) = ( 0.0000000 0.5248639 -0.4082483), wk = 0.0045079 k( 61) = ( 0.0000000 0.5248639 -0.2969078), wk = 0.0045079 k( 62) = ( 0.0909091 0.1574592 -0.1113404), wk = 0.0090158 k( 63) = ( 0.0909091 0.1574592 0.0000000), wk = 0.0045079 k( 64) = ( 0.0909091 0.1574592 0.2226809), wk = 0.0090158 k( 65) = ( 0.0909091 0.1574592 0.3340213), wk = 0.0090158 k( 66) = ( 0.0909091 0.1574592 0.4453618), wk = 0.0090158 k( 67) = ( 0.0909091 0.1574592 -0.6680427), wk = 0.0090158 k( 68) = ( 0.0909091 0.2624319 -0.1484539), wk = 0.0090158 k( 69) = ( 0.0909091 0.2624319 -0.0371135), wk = 0.0090158 k( 70) = ( 0.0909091 0.2624319 0.0742270), wk = 0.0090158 k( 71) = ( 0.0909091 0.2624319 0.1855674), wk = 0.0090158 k( 72) = ( 0.0909091 0.2624319 0.2969078), wk = 0.0090158 k( 73) = ( 0.0909091 0.2624319 0.4082483), wk = 0.0090158 k( 74) = ( 0.0909091 0.2624319 -0.7051561), wk = 0.0090158 k( 75) = ( 0.0909091 0.2624319 -0.5938157), wk = 0.0090158 k( 76) = ( 0.0909091 0.2624319 -0.4824753), wk = 0.0090158 k( 77) = ( 0.0909091 0.2624319 -0.3711348), wk = 0.0090158 k( 78) = ( 0.0909091 0.2624319 -0.2597944), wk = 0.0090158 k( 79) = ( 0.0909091 0.3674047 -0.1855674), wk = 0.0090158 k( 80) = ( 0.0909091 0.3674047 -0.0742270), wk = 0.0090158 k( 81) = ( 0.0909091 0.3674047 0.0371135), wk = 0.0090158 k( 82) = ( 0.0909091 0.3674047 0.1484539), wk = 0.0090158 k( 83) = ( 0.0909091 0.3674047 0.2597944), wk = 0.0090158 k( 84) = ( 0.0909091 0.3674047 0.3711348), wk = 0.0090158 k( 85) = ( 0.0909091 0.3674047 -0.7422696), wk = 0.0090158 k( 86) = ( 0.0909091 0.3674047 -0.6309292), wk = 0.0090158 k( 87) = ( 0.0909091 0.3674047 -0.5195887), wk = 0.0090158 k( 88) = ( 0.0909091 0.3674047 -0.4082483), wk = 0.0090158 k( 89) = ( 0.0909091 0.3674047 -0.2969078), wk = 0.0090158 k( 90) = ( 0.0909091 0.4723775 -0.2226809), wk = 0.0090158 k( 91) = ( 0.0909091 0.4723775 -0.1113404), wk = 0.0090158 k( 92) = ( 0.0909091 0.4723775 0.0000000), wk = 0.0090158 k( 93) = ( 0.0909091 0.4723775 0.1113404), wk = 0.0090158 k( 94) = ( 0.0909091 0.4723775 0.2226809), wk = 0.0090158 k( 95) = ( 0.0909091 0.4723775 0.3340213), wk = 0.0090158 k( 96) = ( 0.0909091 0.4723775 -0.7793831), wk = 0.0090158 k( 97) = ( 0.0909091 0.4723775 -0.6680427), wk = 0.0090158 k( 98) = ( 0.0909091 0.4723775 -0.5567022), wk = 0.0090158 k( 99) = ( 0.0909091 0.4723775 -0.4453618), wk = 0.0090158 k( 100) = ( 0.0909091 0.4723775 -0.3340213), wk = 0.0090158 k( 101) = ( 0.0909091 -0.5773503 0.1484539), wk = 0.0090158 k( 102) = ( 0.0909091 -0.5773503 0.3711348), wk = 0.0090158 k( 103) = ( 0.0909091 -0.5773503 0.4824753), wk = 0.0090158 k( 104) = ( 0.0909091 -0.5773503 0.5938157), wk = 0.0090158 k( 105) = ( 0.0909091 -0.5773503 0.7051561), wk = 0.0090158 k( 106) = ( 0.0909091 -0.5773503 -0.4082483), wk = 0.0045079 k( 107) = ( 0.1818182 0.3149183 -0.2226809), wk = 0.0090158 k( 108) = ( 0.1818182 0.3149183 -0.1113404), wk = 0.0090158 k( 109) = ( 0.1818182 0.3149183 0.0000000), wk = 0.0045079 k( 110) = ( 0.1818182 0.3149183 0.3340213), wk = 0.0090158 k( 111) = ( 0.1818182 0.3149183 -0.7793831), wk = 0.0090158 k( 112) = ( 0.1818182 0.3149183 -0.6680427), wk = 0.0090158 k( 113) = ( 0.1818182 0.4198911 -0.2597944), wk = 0.0090158 k( 114) = ( 0.1818182 0.4198911 -0.1484539), wk = 0.0090158 k( 115) = ( 0.1818182 0.4198911 -0.0371135), wk = 0.0090158 k( 116) = ( 0.1818182 0.4198911 0.0742270), wk = 0.0090158 k( 117) = ( 0.1818182 0.4198911 0.1855674), wk = 0.0090158 k( 118) = ( 0.1818182 0.4198911 0.2969078), wk = 0.0090158 k( 119) = ( 0.1818182 0.4198911 -0.8164966), wk = 0.0090158 k( 120) = ( 0.1818182 0.4198911 -0.7051561), wk = 0.0090158 k( 121) = ( 0.1818182 0.4198911 -0.5938157), wk = 0.0090158 k( 122) = ( 0.1818182 0.4198911 -0.4824753), wk = 0.0090158 k( 123) = ( 0.1818182 0.4198911 -0.3711348), wk = 0.0090158 k( 124) = ( 0.1818182 -0.6298367 0.1113404), wk = 0.0090158 k( 125) = ( 0.1818182 -0.6298367 0.2226809), wk = 0.0090158 k( 126) = ( 0.1818182 -0.6298367 0.3340213), wk = 0.0090158 k( 127) = ( 0.1818182 -0.6298367 0.4453618), wk = 0.0090158 k( 128) = ( 0.1818182 -0.6298367 0.5567022), wk = 0.0090158 k( 129) = ( 0.1818182 -0.6298367 0.6680427), wk = 0.0090158 k( 130) = ( 0.1818182 -0.6298367 -0.4453618), wk = 0.0090158 k( 131) = ( 0.1818182 -0.6298367 -0.3340213), wk = 0.0090158 k( 132) = ( 0.1818182 -0.6298367 -0.2226809), wk = 0.0090158 k( 133) = ( 0.1818182 -0.6298367 -0.1113404), wk = 0.0090158 k( 134) = ( 0.1818182 -0.6298367 -0.0000000), wk = 0.0090158 k( 135) = ( 0.2727273 -0.6823230 0.0742270), wk = 0.0090158 k( 136) = ( 0.2727273 -0.6823230 0.1855674), wk = 0.0090158 k( 137) = ( 0.2727273 -0.6823230 0.2969078), wk = 0.0090158 k( 138) = ( 0.2727273 -0.6823230 0.4082483), wk = 0.0045079 k( 139) = ( 0.2727273 -0.6823230 -0.3711348), wk = 0.0090158 k( 140) = ( 0.2727273 -0.6823230 -0.2597944), wk = 0.0090158 k( 141) = ( 0.2727273 -0.5773503 0.0371135), wk = 0.0090158 k( 142) = ( 0.2727273 -0.5773503 0.1484539), wk = 0.0090158 k( 143) = ( 0.2727273 -0.5773503 0.4824753), wk = 0.0090158 k( 144) = ( 0.2727273 -0.5773503 0.5938157), wk = 0.0090158 k( 145) = ( 0.2727273 -0.5773503 -0.5195887), wk = 0.0090158 k( 146) = ( 0.2727273 -0.5773503 -0.4082483), wk = 0.0045079 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0045079 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0045079 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0045079 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0045079 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0045079 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0045079 k( 13) = ( 0.0000000 0.0909091 -0.4545455), wk = 0.0045079 k( 14) = ( 0.0000000 0.0909091 -0.3636364), wk = 0.0045079 k( 15) = ( 0.0000000 0.0909091 -0.2727273), wk = 0.0045079 k( 16) = ( 0.0000000 0.0909091 -0.1818182), wk = 0.0045079 k( 17) = ( 0.0000000 0.0909091 -0.0909091), wk = 0.0045079 k( 18) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0045079 k( 19) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0045079 k( 20) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0045079 k( 21) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0045079 k( 22) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0045079 k( 23) = ( 0.0000000 0.1818182 0.4545455), wk = 0.0045079 k( 24) = ( 0.0000000 0.1818182 -0.4545455), wk = 0.0045079 k( 25) = ( 0.0000000 0.1818182 -0.3636364), wk = 0.0045079 k( 26) = ( 0.0000000 0.1818182 -0.2727273), wk = 0.0045079 k( 27) = ( 0.0000000 0.1818182 -0.1818182), wk = 0.0045079 k( 28) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0045079 k( 29) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0045079 k( 30) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0045079 k( 31) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0045079 k( 32) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0045079 k( 33) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0045079 k( 34) = ( 0.0000000 0.2727273 0.4545455), wk = 0.0045079 k( 35) = ( 0.0000000 0.2727273 -0.4545455), wk = 0.0045079 k( 36) = ( 0.0000000 0.2727273 -0.3636364), wk = 0.0045079 k( 37) = ( 0.0000000 0.2727273 -0.2727273), wk = 0.0045079 k( 38) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0045079 k( 39) = ( 0.0000000 0.2727273 -0.0909091), wk = 0.0045079 k( 40) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0045079 k( 41) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0045079 k( 42) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0045079 k( 43) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0045079 k( 44) = ( 0.0000000 0.3636364 0.3636364), wk = 0.0045079 k( 45) = ( 0.0000000 0.3636364 0.4545455), wk = 0.0045079 k( 46) = ( 0.0000000 0.3636364 -0.4545455), wk = 0.0045079 k( 47) = ( 0.0000000 0.3636364 -0.3636364), wk = 0.0045079 k( 48) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0045079 k( 49) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0045079 k( 50) = ( 0.0000000 0.3636364 -0.0909091), wk = 0.0045079 k( 51) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0045079 k( 52) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0045079 k( 53) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0045079 k( 54) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0045079 k( 55) = ( 0.0000000 0.4545455 0.3636364), wk = 0.0045079 k( 56) = ( 0.0000000 0.4545455 0.4545455), wk = 0.0045079 k( 57) = ( 0.0000000 0.4545455 -0.4545455), wk = 0.0045079 k( 58) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0045079 k( 59) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0045079 k( 60) = ( 0.0000000 0.4545455 -0.1818182), wk = 0.0045079 k( 61) = ( 0.0000000 0.4545455 -0.0909091), wk = 0.0045079 k( 62) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0090158 k( 63) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0045079 k( 64) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0090158 k( 65) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0090158 k( 66) = ( 0.0909091 0.1818182 0.4545455), wk = 0.0090158 k( 67) = ( 0.0909091 0.1818182 -0.4545455), wk = 0.0090158 k( 68) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0090158 k( 69) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0090158 k( 70) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0090158 k( 71) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0090158 k( 72) = ( 0.0909091 0.2727273 0.3636364), wk = 0.0090158 k( 73) = ( 0.0909091 0.2727273 0.4545455), wk = 0.0090158 k( 74) = ( 0.0909091 0.2727273 -0.4545455), wk = 0.0090158 k( 75) = ( 0.0909091 0.2727273 -0.3636364), wk = 0.0090158 k( 76) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0090158 k( 77) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0090158 k( 78) = ( 0.0909091 0.2727273 -0.0909091), wk = 0.0090158 k( 79) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0090158 k( 80) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0090158 k( 81) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0090158 k( 82) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0090158 k( 83) = ( 0.0909091 0.3636364 0.3636364), wk = 0.0090158 k( 84) = ( 0.0909091 0.3636364 0.4545455), wk = 0.0090158 k( 85) = ( 0.0909091 0.3636364 -0.4545455), wk = 0.0090158 k( 86) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0090158 k( 87) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0090158 k( 88) = ( 0.0909091 0.3636364 -0.1818182), wk = 0.0090158 k( 89) = ( 0.0909091 0.3636364 -0.0909091), wk = 0.0090158 k( 90) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0090158 k( 91) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0090158 k( 92) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0090158 k( 93) = ( 0.0909091 0.4545455 0.2727273), wk = 0.0090158 k( 94) = ( 0.0909091 0.4545455 0.3636364), wk = 0.0090158 k( 95) = ( 0.0909091 0.4545455 0.4545455), wk = 0.0090158 k( 96) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0090158 k( 97) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0090158 k( 98) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0090158 k( 99) = ( 0.0909091 0.4545455 -0.1818182), wk = 0.0090158 k( 100) = ( 0.0909091 0.4545455 -0.0909091), wk = 0.0090158 k( 101) = ( 0.0909091 -0.4545455 -0.0000000), wk = 0.0090158 k( 102) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0090158 k( 103) = ( 0.0909091 -0.4545455 0.2727273), wk = 0.0090158 k( 104) = ( 0.0909091 -0.4545455 0.3636364), wk = 0.0090158 k( 105) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0090158 k( 106) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0045079 k( 107) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0090158 k( 108) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0090158 k( 109) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0045079 k( 110) = ( 0.1818182 0.3636364 0.4545455), wk = 0.0090158 k( 111) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0090158 k( 112) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0090158 k( 113) = ( 0.1818182 0.4545455 -0.0000000), wk = 0.0090158 k( 114) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0090158 k( 115) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0090158 k( 116) = ( 0.1818182 0.4545455 0.2727273), wk = 0.0090158 k( 117) = ( 0.1818182 0.4545455 0.3636364), wk = 0.0090158 k( 118) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0090158 k( 119) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0090158 k( 120) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0090158 k( 121) = ( 0.1818182 0.4545455 -0.2727273), wk = 0.0090158 k( 122) = ( 0.1818182 0.4545455 -0.1818182), wk = 0.0090158 k( 123) = ( 0.1818182 0.4545455 -0.0909091), wk = 0.0090158 k( 124) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0090158 k( 125) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0090158 k( 126) = ( 0.1818182 -0.4545455 0.1818182), wk = 0.0090158 k( 127) = ( 0.1818182 -0.4545455 0.2727273), wk = 0.0090158 k( 128) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0090158 k( 129) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0090158 k( 130) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0090158 k( 131) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0090158 k( 132) = ( 0.1818182 -0.4545455 -0.2727273), wk = 0.0090158 k( 133) = ( 0.1818182 -0.4545455 -0.1818182), wk = 0.0090158 k( 134) = ( 0.1818182 -0.4545455 -0.0909091), wk = 0.0090158 k( 135) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0090158 k( 136) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0090158 k( 137) = ( 0.2727273 -0.4545455 0.1818182), wk = 0.0090158 k( 138) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0045079 k( 139) = ( 0.2727273 -0.4545455 -0.3636364), wk = 0.0090158 k( 140) = ( 0.2727273 -0.4545455 -0.2727273), wk = 0.0090158 k( 141) = ( 0.2727273 -0.3636364 -0.0000000), wk = 0.0090158 k( 142) = ( 0.2727273 -0.3636364 0.0909091), wk = 0.0090158 k( 143) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0090158 k( 144) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0090158 k( 145) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0090158 k( 146) = ( 0.2727273 -0.3636364 -0.3636364), wk = 0.0045079 Dense grid: 10081 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 4111 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 16) NL pseudopotentials 0.01 Mb ( 20, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 281) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 40, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 48, 2, 16) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 7.99773, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 16.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 4.4 secs total energy = -25.50971777 Ry Harris-Foulkes estimate = -25.80238718 Ry estimated scf accuracy < 0.41775910 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.2 secs total energy = -25.63161031 Ry Harris-Foulkes estimate = -25.74057709 Ry estimated scf accuracy < 0.21037474 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs total energy = -25.67180041 Ry Harris-Foulkes estimate = -25.67175967 Ry estimated scf accuracy < 0.00094528 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.9 total cpu time spent up to now is 10.2 secs total energy = -25.67195724 Ry Harris-Foulkes estimate = -25.67197379 Ry estimated scf accuracy < 0.00003940 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 1.4 total cpu time spent up to now is 11.7 secs total energy = -25.67195990 Ry Harris-Foulkes estimate = -25.67196090 Ry estimated scf accuracy < 0.00000223 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -25.67196048 Ry Harris-Foulkes estimate = -25.67196050 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-10, avg # of iterations = 1.2 total cpu time spent up to now is 15.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 531 PWs) bands (ev): -6.0309 -6.0309 12.1359 12.1359 12.1611 12.1611 12.1611 12.1611 18.7896 18.7896 24.5547 24.5547 24.5547 24.5547 24.5554 24.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 531 PWs) bands (ev): -5.8502 -5.8502 11.2874 11.2874 12.0289 12.0289 12.0449 12.0449 19.2910 19.2910 23.7652 23.7652 24.8387 24.8387 24.8395 24.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 519 PWs) bands (ev): -5.3204 -5.3204 9.3399 9.3399 11.7392 11.7392 11.7540 11.7540 19.8238 19.8238 23.2788 23.2788 25.2356 25.2356 25.2456 25.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 516 PWs) bands (ev): -4.4879 -4.4879 7.0931 7.0931 11.3966 11.3966 11.4100 11.4100 19.4933 19.4933 24.2037 24.2037 24.8094 24.8094 24.8353 24.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 516 PWs) bands (ev): -3.4765 -3.4765 5.0160 5.0160 11.1109 11.1109 11.1230 11.1230 19.0184 19.0184 24.1489 24.1489 24.1821 24.1821 25.4874 25.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 511 PWs) bands (ev): -2.6360 -2.6360 3.6122 3.6122 10.9521 10.9521 10.9635 10.9635 18.7584 18.7584 23.7665 23.7665 23.8023 23.8023 26.3150 26.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0371 ( 531 PWs) bands (ev): -5.8502 -5.8502 11.2874 11.2874 12.0289 12.0289 12.0449 12.0449 19.2910 19.2910 23.7652 23.7652 24.8387 24.8387 24.8395 24.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.0742 ( 532 PWs) bands (ev): -5.7903 -5.7903 11.3672 11.3672 11.8106 11.8106 11.8270 11.8270 19.5059 19.5059 23.1427 23.1427 25.1450 25.1450 25.1487 25.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1856 ( 524 PWs) bands (ev): -5.3778 -5.3778 9.9180 9.9180 11.4611 11.4611 11.6012 11.6012 20.2074 20.2074 22.3207 22.3207 25.3475 25.3475 25.7201 25.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2969 ( 523 PWs) bands (ev): -4.6459 -4.6459 7.8489 7.8489 11.1009 11.1009 11.2267 11.2267 20.1374 20.1374 22.9451 22.9451 24.3091 24.3091 25.6651 25.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4082 ( 515 PWs) bands (ev): -3.6851 -3.6851 5.7556 5.7556 10.7863 10.7863 10.8432 10.8432 19.6764 19.6764 23.3888 23.3888 24.4849 24.4849 25.0035 25.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 519 PWs) bands (ev): -2.7436 -2.7436 4.1079 4.1079 10.4220 10.4220 10.7432 10.7432 19.3968 19.3968 22.9341 22.9341 24.3986 24.3986 25.7833 25.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 518 PWs) bands (ev): -2.4094 -2.4094 3.5930 3.5930 10.2144 10.2144 10.8211 10.8211 19.3557 19.3557 22.9109 22.9109 24.1051 24.1051 26.2080 26.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 513 PWs) bands (ev): -3.0277 -3.0277 4.5775 4.5775 10.2049 10.2049 11.0599 11.0599 19.5464 19.5464 23.3085 23.3085 24.1996 24.1996 25.5407 25.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3711 ( 512 PWs) bands (ev): -4.0214 -4.0214 6.4357 6.4357 10.4074 10.4074 11.4065 11.4065 19.9509 19.9509 23.8112 23.8112 24.4486 24.4486 24.6976 24.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 521 PWs) bands (ev): -4.9219 -4.9219 8.5459 8.5459 10.8150 10.8150 11.7674 11.7674 20.3563 20.3563 22.8189 22.8189 25.0672 25.0672 25.4429 25.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.1485 ( 527 PWs) bands (ev): -5.5533 -5.5533 10.3560 10.3560 11.4284 11.4284 12.0151 12.0151 19.9236 19.9236 22.9255 22.9255 25.1792 25.1792 25.3524 25.3524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0742 ( 519 PWs) bands (ev): -5.3204 -5.3204 9.3399 9.3399 11.7392 11.7392 11.7540 11.7540 19.8238 19.8238 23.2788 23.2788 25.2356 25.2356 25.2456 25.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0371 ( 524 PWs) bands (ev): -5.3778 -5.3778 9.9180 9.9180 11.4611 11.4611 11.6012 11.6012 20.2074 20.2074 22.3207 22.3207 25.3475 25.3475 25.7201 25.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1485 ( 520 PWs) bands (ev): -5.0891 -5.0891 9.6590 9.6590 11.0361 11.0361 11.0527 11.0527 20.7819 20.7819 21.0031 21.0031 24.7517 24.7517 26.5614 26.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2598 ( 518 PWs) bands (ev): -4.4782 -4.4782 8.2727 8.2727 10.5738 10.5738 10.6483 10.6483 20.3203 20.3203 21.2708 21.2708 23.8027 23.8027 26.9900 26.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.3711 ( 521 PWs) bands (ev): -3.6144 -3.6144 6.5171 6.5171 9.9010 9.9010 10.3785 10.3785 19.9501 19.9501 22.1267 22.1267 23.3739 23.3739 26.5214 26.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4825 ( 515 PWs) bands (ev): -2.6787 -2.6787 4.9107 4.9107 9.2315 9.2315 10.2939 10.2939 19.7978 19.7978 22.3429 22.3429 24.3158 24.3158 25.7910 25.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 520 PWs) bands (ev): -2.1164 -2.1164 4.0713 4.0713 8.7450 8.7450 10.4091 10.4091 19.9591 19.9591 22.2389 22.2389 25.2346 25.2346 25.4412 25.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 517 PWs) bands (ev): -2.4262 -2.4262 4.5596 4.5596 8.5345 8.5345 10.7020 10.7020 20.4186 20.4186 22.3630 22.3630 24.9954 24.9954 25.2274 25.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.4082 ( 515 PWs) bands (ev): -3.3044 -3.3044 6.0000 6.0000 8.6948 8.6948 11.1086 11.1086 21.0400 21.0400 22.7536 22.7536 24.0277 24.0277 25.1210 25.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.2969 ( 521 PWs) bands (ev): -4.2182 -4.2182 7.5200 7.5200 9.4560 9.4560 11.5145 11.5145 21.3635 21.3635 22.3513 22.3513 24.1206 24.1206 25.5551 25.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 521 PWs) bands (ev): -4.9219 -4.9219 8.5459 8.5459 10.8150 10.8150 11.7674 11.7674 20.3563 20.3563 22.8189 22.8189 25.0672 25.0672 25.4429 25.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.1113 ( 516 PWs) bands (ev): -4.4879 -4.4879 7.0931 7.0931 11.3966 11.3966 11.4100 11.4100 19.4933 19.4933 24.2037 24.2037 24.8094 24.8094 24.8353 24.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.0000 ( 523 PWs) bands (ev): -4.6459 -4.6459 7.8489 7.8489 11.1009 11.1009 11.2267 11.2267 20.1374 20.1374 22.9451 22.9451 24.3091 24.3091 25.6651 25.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1113 ( 518 PWs) bands (ev): -4.4782 -4.4782 8.2727 8.2727 10.5738 10.5738 10.6483 10.6483 20.3203 20.3203 21.2708 21.2708 23.8027 23.8027 26.9900 26.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2227 ( 508 PWs) bands (ev): -3.9992 -3.9992 7.7157 7.7157 10.2023 10.2023 10.2193 10.2193 19.2413 19.2413 20.2966 20.2966 24.3103 24.3103 28.1539 28.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.3340 ( 516 PWs) bands (ev): -3.2662 -3.2662 6.5990 6.5990 9.5319 9.5319 9.9084 9.9084 18.9636 18.9636 19.8690 19.8690 24.6499 24.6499 28.2962 28.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 514 PWs) bands (ev): -2.4222 -2.4222 5.4947 5.4947 8.4286 8.4286 9.8018 9.8018 18.8500 18.8500 20.8749 20.8749 24.7148 24.7148 27.6205 27.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 514 PWs) bands (ev): -1.7934 -1.7934 4.8205 4.8205 7.4154 7.4154 9.9106 9.9106 19.0158 19.0158 22.3723 22.3723 24.8160 24.8160 26.8370 26.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 519 PWs) bands (ev): -1.8223 -1.8223 5.0200 5.0200 6.8299 6.8299 10.2158 10.2158 19.6127 19.6127 23.2708 23.2708 24.7185 24.7185 26.1849 26.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.4454 ( 516 PWs) bands (ev): -2.4724 -2.4724 5.6740 5.6740 7.1617 7.1617 10.6549 10.6549 20.5619 20.5619 23.5088 23.5088 23.7559 23.7559 25.6548 25.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3340 ( 515 PWs) bands (ev): -3.3044 -3.3044 6.0000 6.0000 8.6948 8.6948 11.1086 11.1086 21.0400 21.0400 22.7536 22.7536 24.0277 24.0277 25.1210 25.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.2227 ( 512 PWs) bands (ev): -4.0214 -4.0214 6.4357 6.4357 10.4074 10.4074 11.4065 11.4065 19.9509 19.9509 23.8112 23.8112 24.4486 24.4486 24.6976 24.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 516 PWs) bands (ev): -3.4765 -3.4765 5.0160 5.0160 11.1109 11.1109 11.1230 11.1230 19.0184 19.0184 24.1489 24.1489 24.1821 24.1821 25.4874 25.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0371 ( 515 PWs) bands (ev): -3.6851 -3.6851 5.7556 5.7556 10.7863 10.7863 10.8432 10.8432 19.6764 19.6764 23.3888 23.3888 24.4849 24.4849 25.0035 25.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 521 PWs) bands (ev): -3.6144 -3.6144 6.5171 6.5171 9.9010 9.9010 10.3785 10.3785 19.9501 19.9501 22.1267 22.1267 23.3739 23.3739 26.5214 26.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 516 PWs) bands (ev): -3.2662 -3.2662 6.5990 6.5990 9.5319 9.5319 9.9084 9.9084 18.9636 18.9636 19.8690 19.8690 24.6499 24.6499 28.2962 28.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 504 PWs) bands (ev): -2.6907 -2.6907 5.8588 5.8588 9.5548 9.5548 9.5723 9.5723 18.0342 18.0342 18.5841 18.5841 25.7379 25.7379 29.4991 29.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.4082 ( 508 PWs) bands (ev): -2.0178 -2.0178 5.1142 5.1142 8.8094 8.8094 9.4154 9.4154 17.9463 17.9463 18.6298 18.6298 26.1246 26.1246 29.3981 29.3981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.7052 ( 503 PWs) bands (ev): -1.5046 -1.5046 4.8720 4.8720 7.4301 7.4301 9.4898 9.4898 18.0641 18.0641 20.2951 20.2951 26.0024 26.0024 28.5121 28.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.5938 ( 512 PWs) bands (ev): -1.4378 -1.4378 5.3701 5.3701 6.1434 6.1434 9.7746 9.7746 18.6375 18.6375 22.3617 22.3617 25.3741 25.3741 27.4032 27.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.4825 ( 519 PWs) bands (ev): -1.8223 -1.8223 5.0200 5.0200 6.8299 6.8299 10.2158 10.2158 19.6127 19.6127 23.2708 23.2708 24.7185 24.7185 26.1849 26.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3711 ( 517 PWs) bands (ev): -2.4262 -2.4262 4.5596 4.5596 8.5345 8.5345 10.7020 10.7020 20.4186 20.4186 22.3630 22.3630 24.9954 24.9954 25.2274 25.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2598 ( 513 PWs) bands (ev): -3.0277 -3.0277 4.5775 4.5775 10.2049 10.2049 11.0599 11.0599 19.5464 19.5464 23.3085 23.3085 24.1996 24.1996 25.5407 25.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.1856 ( 511 PWs) bands (ev): -2.6360 -2.6360 3.6122 3.6122 10.9521 10.9521 10.9635 10.9635 18.7584 18.7584 23.7665 23.7665 23.8023 23.8023 26.3150 26.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0742 ( 519 PWs) bands (ev): -2.7436 -2.7436 4.1079 4.1079 10.4220 10.4220 10.7432 10.7432 19.3968 19.3968 22.9341 22.9341 24.3986 24.3986 25.7833 25.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 515 PWs) bands (ev): -2.6787 -2.6787 4.9107 4.9107 9.2315 9.2315 10.2939 10.2939 19.7978 19.7978 22.3429 22.3429 24.3158 24.3158 25.7910 25.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 514 PWs) bands (ev): -2.4222 -2.4222 5.4947 5.4947 8.4286 8.4286 9.8018 9.8018 18.8500 18.8500 20.8749 20.8749 24.7148 24.7148 27.6205 27.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2598 ( 508 PWs) bands (ev): -2.0178 -2.0178 5.1142 5.1142 8.8094 8.8094 9.4154 9.4154 17.9463 17.9463 18.6298 18.6298 26.1246 26.1246 29.3981 29.3981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.3711 ( 508 PWs) bands (ev): -1.6035 -1.6035 4.5129 4.5129 9.2090 9.2090 9.2269 9.2269 17.4244 17.4244 17.5607 17.5607 26.8576 26.8576 30.3211 30.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 504 PWs) bands (ev): -1.3981 -1.3981 4.4214 4.4214 8.5554 8.5554 9.2442 9.2442 17.5369 17.5369 18.2474 18.2474 26.8107 26.8107 29.8664 29.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.6309 ( 503 PWs) bands (ev): -1.5046 -1.5046 4.8720 4.8720 7.4301 7.4301 9.4898 9.4898 18.0641 18.0641 20.2951 20.2951 26.0024 26.0024 28.5121 28.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.5196 ( 514 PWs) bands (ev): -1.7934 -1.7934 4.8205 4.8205 7.4154 7.4154 9.9106 9.9106 19.0158 19.0158 22.3723 22.3723 24.8160 24.8160 26.8370 26.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 520 PWs) bands (ev): -2.1164 -2.1164 4.0713 4.0713 8.7450 8.7450 10.4091 10.4091 19.9591 19.9591 22.2389 22.2389 25.2346 25.2346 25.4412 25.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 518 PWs) bands (ev): -2.4094 -2.4094 3.5930 3.5930 10.2144 10.2144 10.8211 10.8211 19.3557 19.3557 22.9109 22.9109 24.1051 24.1051 26.2080 26.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.1113 ( 524 PWs) bands (ev): -5.3778 -5.3778 9.9180 9.9180 11.4611 11.4611 11.6012 11.6012 20.2074 20.2074 22.3207 22.3207 25.3475 25.3475 25.7201 25.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.0000 ( 527 PWs) bands (ev): -5.5533 -5.5533 10.3560 10.3560 11.4284 11.4284 12.0151 12.0151 19.9236 19.9236 22.9255 22.9255 25.1792 25.1792 25.3524 25.3524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 518 PWs) bands (ev): -4.8645 -4.8645 8.8280 8.8280 10.5416 10.5416 11.4559 11.4559 20.9694 20.9694 21.6049 21.6049 24.4249 24.4249 26.5082 26.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.3340 ( 521 PWs) bands (ev): -4.0629 -4.0629 7.1435 7.1435 9.7953 9.7953 11.1252 11.1252 20.7858 20.7858 22.5629 22.5629 23.3091 23.3091 26.0321 26.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4454 ( 517 PWs) bands (ev): -3.1017 -3.1017 5.3433 5.3433 9.3909 9.3909 10.7426 10.7426 20.4266 20.4266 22.4411 22.4411 24.1874 24.1874 25.4192 25.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.6680 ( 515 PWs) bands (ev): -2.3217 -2.3217 4.0845 4.0845 9.2194 9.2194 10.4956 10.4956 20.2660 20.2660 21.9844 21.9844 24.9140 24.9140 25.5768 25.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.1485 ( 523 PWs) bands (ev): -4.6459 -4.6459 7.8489 7.8489 11.1009 11.1009 11.2267 11.2267 20.1374 20.1374 22.9451 22.9451 24.3091 24.3091 25.6651 25.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0371 ( 521 PWs) bands (ev): -4.9219 -4.9219 8.5459 8.5459 10.8150 10.8150 11.7674 11.7674 20.3563 20.3563 22.8189 22.8189 25.0672 25.0672 25.4429 25.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0742 ( 518 PWs) bands (ev): -4.8645 -4.8645 8.8280 8.8280 10.5416 10.5416 11.4559 11.4559 20.9694 20.9694 21.6049 21.6049 24.4249 24.4249 26.5082 26.5082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1856 ( 518 PWs) bands (ev): -4.4782 -4.4782 8.2727 8.2727 10.5738 10.5738 10.6483 10.6483 20.3203 20.3203 21.2708 21.2708 23.8027 23.8027 26.9900 26.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2969 ( 517 PWs) bands (ev): -3.8013 -3.8013 7.2558 7.2558 9.6061 9.6061 10.4369 10.4369 20.1655 20.1655 20.9174 20.9174 23.6121 23.6121 27.5130 27.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 513 PWs) bands (ev): -2.9348 -2.9348 5.9932 5.9932 8.7361 8.7361 10.0540 10.0540 20.1340 20.1340 21.4872 21.4872 23.4865 23.4865 27.0600 27.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.7052 ( 516 PWs) bands (ev): -2.1276 -2.1276 4.8682 4.8682 8.0881 8.0881 9.8464 9.8464 20.1129 20.1129 22.1251 22.1251 24.0889 24.0889 26.4285 26.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 516 PWs) bands (ev): -1.8634 -1.8634 4.5475 4.5475 7.6997 7.6997 9.9424 9.9424 20.4496 20.4496 22.0883 22.0883 24.9016 24.9016 25.8919 25.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.4825 ( 512 PWs) bands (ev): -2.3795 -2.3795 5.2910 5.2910 7.6882 7.6882 10.2895 10.2895 21.1348 21.1348 22.0739 22.0739 23.8691 23.8691 26.0507 26.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3711 ( 521 PWs) bands (ev): -3.2471 -3.2471 6.3686 6.3686 8.3634 8.3634 10.7539 10.7539 21.9959 21.9959 22.0889 22.0889 22.4933 22.4933 26.2100 26.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.2598 ( 521 PWs) bands (ev): -4.0629 -4.0629 7.1435 7.1435 9.7953 9.7953 11.1252 11.1252 20.7858 20.7858 22.5629 22.5629 23.3091 23.3091 26.0321 26.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.1856 ( 515 PWs) bands (ev): -3.6851 -3.6851 5.7556 5.7556 10.7863 10.7863 10.8432 10.8432 19.6764 19.6764 23.3888 23.3888 24.4849 24.4849 25.0035 25.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 512 PWs) bands (ev): -4.0214 -4.0214 6.4357 6.4357 10.4074 10.4074 11.4065 11.4065 19.9509 19.9509 23.8112 23.8112 24.4486 24.4486 24.6976 24.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 521 PWs) bands (ev): -4.0629 -4.0629 7.1435 7.1435 9.7953 9.7953 11.1252 11.1252 20.7858 20.7858 22.5629 22.5629 23.3091 23.3091 26.0321 26.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1485 ( 517 PWs) bands (ev): -3.8013 -3.8013 7.2558 7.2558 9.6061 9.6061 10.4369 10.4369 20.1655 20.1655 20.9174 20.9174 23.6121 23.6121 27.5130 27.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 516 PWs) bands (ev): -3.2662 -3.2662 6.5990 6.5990 9.5319 9.5319 9.9084 9.9084 18.9636 18.9636 19.8690 19.8690 24.6499 24.6499 28.2962 28.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 519 PWs) bands (ev): -2.5451 -2.5451 5.7850 5.7850 8.8885 8.8885 9.4631 9.4631 19.1133 19.1133 19.3255 19.3255 25.0444 25.0444 28.4580 28.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.7423 ( 507 PWs) bands (ev): -1.8359 -1.8359 5.2047 5.2047 7.7656 7.7656 9.2163 9.2163 19.1225 19.1225 20.6253 20.6253 24.9645 24.9645 27.7263 27.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.6309 ( 511 PWs) bands (ev): -1.4851 -1.4851 5.2127 5.2127 6.6092 6.6092 9.3520 9.3520 19.4363 19.4363 22.3834 22.3834 24.7451 24.7451 26.6652 26.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 515 PWs) bands (ev): -1.7308 -1.7308 5.5767 5.5767 6.2833 6.2833 9.7533 9.7533 20.1538 20.1538 23.3203 23.3203 23.9155 23.9155 26.2355 26.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.4082 ( 512 PWs) bands (ev): -2.3795 -2.3795 5.2910 5.2910 7.6882 7.6882 10.2895 10.2895 21.1348 21.1348 22.0739 22.0739 23.8691 23.8691 26.0507 26.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.2969 ( 517 PWs) bands (ev): -3.1017 -3.1017 5.3433 5.3433 9.3909 9.3909 10.7426 10.7426 20.4266 20.4266 22.4411 22.4411 24.1874 24.1874 25.4192 25.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.2227 ( 519 PWs) bands (ev): -2.7436 -2.7436 4.1079 4.1079 10.4220 10.4220 10.7432 10.7432 19.3968 19.3968 22.9341 22.9341 24.3986 24.3986 25.7833 25.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 513 PWs) bands (ev): -3.0277 -3.0277 4.5775 4.5775 10.2049 10.2049 11.0599 11.0599 19.5464 19.5464 23.3085 23.3085 24.1996 24.1996 25.5407 25.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.0000 ( 517 PWs) bands (ev): -3.1017 -3.1017 5.3433 5.3433 9.3909 9.3909 10.7426 10.7426 20.4266 20.4266 22.4411 22.4411 24.1874 24.1874 25.4192 25.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1113 ( 513 PWs) bands (ev): -2.9348 -2.9348 5.9932 5.9932 8.7361 8.7361 10.0540 10.0540 20.1340 20.1340 21.4872 21.4872 23.4865 23.4865 27.0600 27.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2227 ( 519 PWs) bands (ev): -2.5451 -2.5451 5.7850 5.7850 8.8885 8.8885 9.4631 9.4631 19.1133 19.1133 19.3255 19.3255 25.0444 25.0444 28.4580 28.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.3340 ( 508 PWs) bands (ev): -2.0178 -2.0178 5.1142 5.1142 8.8094 8.8094 9.4154 9.4154 17.9463 17.9463 18.6298 18.6298 26.1246 26.1246 29.3981 29.3981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.7794 ( 503 PWs) bands (ev): -1.5349 -1.5349 4.7105 4.7105 8.5079 8.5079 8.8885 8.8885 18.3822 18.3822 18.5703 18.5703 26.3531 26.3531 28.8720 28.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.6680 ( 507 PWs) bands (ev): -1.3324 -1.3324 4.8992 4.8992 7.3183 7.3183 8.9330 8.9330 18.7262 18.7262 20.3602 20.3602 25.9193 25.9193 27.6065 27.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.5567 ( 511 PWs) bands (ev): -1.4851 -1.4851 5.2127 5.2127 6.6092 6.6092 9.3520 9.3520 19.4363 19.4363 22.3834 22.3834 24.7451 24.7451 26.6652 26.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 516 PWs) bands (ev): -1.8634 -1.8634 4.5475 4.5475 7.6997 7.6997 9.9424 9.9424 20.4496 20.4496 22.0883 22.0883 24.9016 24.9016 25.8919 25.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3340 ( 515 PWs) bands (ev): -2.3217 -2.3217 4.0845 4.0845 9.2194 9.2194 10.4956 10.4956 20.2660 20.2660 21.9844 21.9844 24.9139 24.9140 25.5768 25.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.1485 ( 518 PWs) bands (ev): -2.4094 -2.4094 3.5930 3.5930 10.2144 10.2144 10.8211 10.8211 19.3557 19.3557 22.9109 22.9109 24.1051 24.1051 26.2080 26.2080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.3711 ( 515 PWs) bands (ev): -2.3217 -2.3217 4.0845 4.0845 9.2194 9.2194 10.4956 10.4956 20.2660 20.2660 21.9844 21.9844 24.9140 24.9140 25.5768 25.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.4825 ( 516 PWs) bands (ev): -2.1276 -2.1276 4.8682 4.8682 8.0881 8.0881 9.8464 9.8464 20.1129 20.1129 22.1251 22.1251 24.0889 24.0889 26.4285 26.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 507 PWs) bands (ev): -1.8359 -1.8359 5.2047 5.2047 7.7656 7.7656 9.2163 9.2163 19.1225 19.1225 20.6253 20.6253 24.9645 24.9645 27.7263 27.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 503 PWs) bands (ev): -1.5349 -1.5349 4.7105 4.7105 8.5079 8.5079 8.8885 8.8885 18.3822 18.3822 18.5703 18.5703 26.3531 26.3531 28.8720 28.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774-0.4082 ( 504 PWs) bands (ev): -1.3981 -1.3981 4.4214 4.4214 8.5554 8.5554 9.2442 9.2442 17.5369 17.5369 18.2474 18.2474 26.8107 26.8107 29.8664 29.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.2227 ( 521 PWs) bands (ev): -3.6144 -3.6144 6.5171 6.5171 9.9010 9.9010 10.3785 10.3785 19.9501 19.9501 22.1267 22.1267 23.3739 23.3739 26.5214 26.5214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.1113 ( 521 PWs) bands (ev): -4.0629 -4.0629 7.1435 7.1435 9.7953 9.7953 11.1252 11.1252 20.7858 20.7858 22.5629 22.5629 23.3091 23.3091 26.0321 26.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.0000 ( 521 PWs) bands (ev): -4.2182 -4.2182 7.5200 7.5200 9.4560 9.4560 11.5145 11.5145 21.3635 21.3635 22.3513 22.3513 24.1206 24.1206 25.5551 25.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 513 PWs) bands (ev): -2.9348 -2.9348 5.9932 5.9932 8.7361 8.7361 10.0540 10.0540 20.1340 20.1340 21.4872 21.4872 23.4865 23.4865 27.0600 27.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.7794 ( 505 PWs) bands (ev): -2.1674 -2.1674 5.5948 5.5948 7.5480 7.5480 9.4747 9.4747 20.9553 20.9553 21.5101 21.5101 23.2090 23.2090 27.0348 27.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.6680 ( 514 PWs) bands (ev): -1.6021 -1.6021 5.2844 5.2844 6.8652 6.8652 9.0473 9.0473 20.9092 20.9092 22.2756 22.2756 23.6865 23.6865 26.2393 26.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 515 PWs) bands (ev): -2.6787 -2.6787 4.9107 4.9107 9.2315 9.2315 10.2939 10.2939 19.7978 19.7978 22.3429 22.3429 24.3158 24.3158 25.7910 25.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 517 PWs) bands (ev): -3.1017 -3.1017 5.3433 5.3433 9.3909 9.3909 10.7426 10.7426 20.4266 20.4266 22.4411 22.4411 24.1874 24.1874 25.4192 25.4192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0371 ( 515 PWs) bands (ev): -3.3044 -3.3044 6.0000 6.0000 8.6948 8.6948 11.1086 11.1086 21.0400 21.0400 22.7536 22.7536 24.0277 24.0277 25.1210 25.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0742 ( 521 PWs) bands (ev): -3.2471 -3.2471 6.3686 6.3686 8.3634 8.3634 10.7539 10.7539 21.9959 21.9959 22.0889 22.0889 22.4933 22.4933 26.2100 26.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1856 ( 513 PWs) bands (ev): -2.9348 -2.9348 5.9932 5.9932 8.7361 8.7361 10.0540 10.0540 20.1340 20.1340 21.4872 21.4872 23.4865 23.4865 27.0600 27.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2969 ( 514 PWs) bands (ev): -2.4222 -2.4222 5.4947 5.4947 8.4286 8.4286 9.8018 9.8018 18.8500 18.8500 20.8749 20.8749 24.7148 24.7148 27.6205 27.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.8165 ( 507 PWs) bands (ev): -1.8359 -1.8359 5.2047 5.2047 7.7656 7.7656 9.2163 9.2163 19.1225 19.1225 20.6253 20.6253 24.9645 24.9645 27.7263 27.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.7052 ( 509 PWs) bands (ev): -1.3902 -1.3902 5.2795 5.2795 7.1210 7.1210 8.4013 8.4013 20.2020 20.2020 21.1447 21.1447 24.6653 24.6653 26.6029 26.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.5938 ( 512 PWs) bands (ev): -1.3024 -1.3024 5.8278 5.8278 6.1645 6.1645 8.4077 8.4077 20.6840 20.6840 22.6899 22.6899 23.9259 23.9259 25.5541 25.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.4825 ( 514 PWs) bands (ev): -1.6021 -1.6021 5.2844 5.2844 6.8652 6.8652 9.0473 9.0473 20.9092 20.9092 22.2756 22.2756 23.6865 23.6865 26.2393 26.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 516 PWs) bands (ev): -2.1276 -2.1276 4.8682 4.8682 8.0881 8.0881 9.8464 9.8464 20.1129 20.1129 22.1251 22.1251 24.0889 24.0889 26.4285 26.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 520 PWs) bands (ev): -2.1164 -2.1164 4.0713 4.0713 8.7450 8.7450 10.4091 10.4091 19.9591 19.9591 22.2389 22.2389 25.2346 25.2346 25.4412 25.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 515 PWs) bands (ev): -2.3217 -2.3217 4.0845 4.0845 9.2194 9.2194 10.4956 10.4956 20.2660 20.2660 21.9844 21.9844 24.9139 24.9140 25.5768 25.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.3340 ( 517 PWs) bands (ev): -2.4262 -2.4262 4.5596 4.5596 8.5345 8.5345 10.7020 10.7020 20.4186 20.4186 22.3630 22.3630 24.9954 24.9954 25.2274 25.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.4454 ( 512 PWs) bands (ev): -2.3795 -2.3795 5.2910 5.2910 7.6882 7.6882 10.2895 10.2895 21.1348 21.1348 22.0739 22.0739 23.8691 23.8691 26.0507 26.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.5567 ( 505 PWs) bands (ev): -2.1674 -2.1674 5.5948 5.5948 7.5480 7.5480 9.4747 9.4747 20.9553 20.9553 21.5101 21.5101 23.2090 23.2090 27.0348 27.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.6680 ( 507 PWs) bands (ev): -1.8359 -1.8359 5.2047 5.2047 7.7656 7.7656 9.2163 9.2163 19.1225 19.1225 20.6253 20.6253 24.9645 24.9645 27.7263 27.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 503 PWs) bands (ev): -1.5046 -1.5046 4.8720 4.8720 7.4301 7.4301 9.4898 9.4898 18.0641 18.0641 20.2951 20.2951 26.0024 26.0024 28.5121 28.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.3340 ( 507 PWs) bands (ev): -1.3324 -1.3324 4.8992 4.8992 7.3183 7.3183 8.9330 8.9330 18.7262 18.7262 20.3602 20.3602 25.9193 25.9193 27.6065 27.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.2227 ( 509 PWs) bands (ev): -1.3902 -1.3902 5.2795 5.2795 7.1210 7.1210 8.4013 8.4013 20.2020 20.2020 21.1447 21.1447 24.6653 24.6653 26.6029 26.6029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.1113 ( 514 PWs) bands (ev): -1.6021 -1.6021 5.2844 5.2844 6.8652 6.8652 9.0473 9.0473 20.9092 20.9092 22.2756 22.2756 23.6865 23.6865 26.2393 26.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.0000 ( 516 PWs) bands (ev): -1.8634 -1.8634 4.5475 4.5475 7.6997 7.6997 9.9424 9.9424 20.4496 20.4496 22.0883 22.0883 24.9016 24.9016 25.8919 25.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.0742 ( 514 PWs) bands (ev): -1.7934 -1.7934 4.8205 4.8205 7.4154 7.4154 9.9106 9.9106 19.0158 19.0158 22.3723 22.3723 24.8160 24.8160 26.8370 26.8370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 516 PWs) bands (ev): -2.1276 -2.1276 4.8682 4.8682 8.0881 8.0881 9.8464 9.8464 20.1129 20.1129 22.1251 22.1251 24.0889 24.0889 26.4285 26.4285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 512 PWs) bands (ev): -2.3795 -2.3795 5.2910 5.2910 7.6882 7.6882 10.2895 10.2895 21.1348 21.1348 22.0739 22.0739 23.8691 23.8691 26.0507 26.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.4082 ( 516 PWs) bands (ev): -2.4724 -2.4724 5.6740 5.6740 7.1617 7.1617 10.6549 10.6549 20.5619 20.5619 23.5088 23.5088 23.7559 23.7559 25.6548 25.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 511 PWs) bands (ev): -1.4851 -1.4851 5.2127 5.2127 6.6092 6.6092 9.3520 9.3520 19.4363 19.4363 22.3834 22.3834 24.7451 24.7451 26.6652 26.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 512 PWs) bands (ev): -1.3024 -1.3024 5.8278 5.8278 6.1645 6.1645 8.4077 8.4077 20.6840 20.6840 22.6899 22.6899 23.9259 23.9259 25.5541 25.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.0371 ( 519 PWs) bands (ev): -1.8223 -1.8223 5.0200 5.0200 6.8299 6.8299 10.2158 10.2158 19.6127 19.6127 23.2708 23.2708 24.7185 24.7185 26.1849 26.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.1485 ( 516 PWs) bands (ev): -1.8634 -1.8634 4.5475 4.5475 7.6997 7.6997 9.9424 9.9424 20.4496 20.4496 22.0883 22.0883 24.9016 24.9016 25.8919 25.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.4825 ( 515 PWs) bands (ev): -1.7308 -1.7308 5.5767 5.5767 6.2833 6.2833 9.7533 9.7533 20.1538 20.1538 23.3203 23.3203 23.9155 23.9155 26.2355 26.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.5938 ( 514 PWs) bands (ev): -1.6021 -1.6021 5.2844 5.2844 6.8652 6.8652 9.0473 9.0473 20.9092 20.9092 22.2756 22.2756 23.6865 23.6865 26.2393 26.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 511 PWs) bands (ev): -1.4851 -1.4851 5.2127 5.2127 6.6092 6.6092 9.3520 9.3520 19.4363 19.4363 22.3834 22.3834 24.7451 24.7451 26.6652 26.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 512 PWs) bands (ev): -1.4378 -1.4378 5.3701 5.3701 6.1434 6.1434 9.7746 9.7746 18.6375 18.6375 22.3617 22.3617 25.3741 25.3741 27.4032 27.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6959 ev ! total energy = -25.67196048 Ry Harris-Foulkes estimate = -25.67196048 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.90877284 Ry hartree contribution = 4.41451593 Ry xc contribution = -8.77006844 Ry ewald contribution = -25.22518080 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file AlN.save init_run : 0.55s CPU 0.61s WALL ( 1 calls) electrons : 12.24s CPU 13.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.49s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.06s CPU 10.73s WALL ( 7 calls) sum_band : 2.08s CPU 2.16s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.01s WALL ( 8 calls) newd : 0.09s CPU 0.10s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 2190 calls) cegterg : 9.80s CPU 10.14s WALL ( 1022 calls) Called by sum_band: sum_band:bec : 0.93s CPU 1.06s WALL ( 1022 calls) addusdens : 0.02s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 5.20s CPU 5.36s WALL ( 3338 calls) s_psi : 0.18s CPU 0.21s WALL ( 3338 calls) g_psi : 0.01s CPU 0.01s WALL ( 2170 calls) cdiaghg : 4.07s CPU 4.19s WALL ( 3192 calls) cegterg:over : 0.20s CPU 0.23s WALL ( 2170 calls) cegterg:upda : 0.11s CPU 0.15s WALL ( 2170 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 1022 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 3192 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 3192 calls) cdiaghg:para : 0.33s CPU 0.32s WALL ( 6384 calls) Called by h_psi: h_psi:vloc : 4.63s CPU 4.82s WALL ( 3338 calls) h_psi:vnl : 0.56s CPU 0.53s WALL ( 3338 calls) add_vuspsi : 0.27s CPU 0.28s WALL ( 3338 calls) General routines calbec : 0.36s CPU 0.33s WALL ( 4360 calls) fft : 0.03s CPU 0.01s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 5.36s CPU 5.47s WALL ( 201000 calls) interpolate : 0.01s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 3.40s CPU 3.48s WALL ( 201292 calls) PWSCF : 15.15s CPU 18.75s WALL This run was terminated on: 19:30:52 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=