Program PWSCF v.5.1.1 starts on 26Aug2015 at 8:14:17 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 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 26 10 3 616 149 27 Max 27 11 4 620 159 31 Sum 1261 499 163 29627 7391 1363 bravais-lattice index = 14 lattice parameter (alat) = 5.0777 a.u. unit-cell volume = 92.5736 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 5.077705 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 2 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 O 6.00 15.99940 O( 1.00) Be 4.00 9.01220 Be( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 29627 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 7391 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 42, 18) NL pseudopotentials 0.01 Mb ( 21, 28) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 620) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 42, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 9.99984, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 36.2 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 44.0 secs total energy = -62.04009852 Ry Harris-Foulkes estimate = -62.14279706 Ry estimated scf accuracy < 0.27038962 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 47.5 secs total energy = -62.05333265 Ry Harris-Foulkes estimate = -62.06590641 Ry estimated scf accuracy < 0.03554794 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.5 total cpu time spent up to now is 51.7 secs total energy = -62.06620971 Ry Harris-Foulkes estimate = -62.06908971 Ry estimated scf accuracy < 0.00918732 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.19E-05, avg # of iterations = 3.0 total cpu time spent up to now is 56.4 secs total energy = -62.06444950 Ry Harris-Foulkes estimate = -62.07481978 Ry estimated scf accuracy < 0.02063839 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.19E-05, avg # of iterations = 2.7 total cpu time spent up to now is 60.3 secs total energy = -62.06835294 Ry Harris-Foulkes estimate = -62.06833753 Ry estimated scf accuracy < 0.00000129 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 5.2 total cpu time spent up to now is 67.8 secs total energy = -62.06881361 Ry Harris-Foulkes estimate = -62.06880489 Ry estimated scf accuracy < 0.00010252 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.1 total cpu time spent up to now is 70.9 secs total energy = -62.06877113 Ry Harris-Foulkes estimate = -62.06881367 Ry estimated scf accuracy < 0.00011376 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.1 total cpu time spent up to now is 76.8 secs total energy = -62.06879753 Ry Harris-Foulkes estimate = -62.06879569 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -62.06879839 Ry Harris-Foulkes estimate = -62.06879754 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 83.4 secs total energy = -62.06879942 Ry Harris-Foulkes estimate = -62.06879839 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87.7 secs total energy = -62.06880035 Ry Harris-Foulkes estimate = -62.06879975 Ry estimated scf accuracy < 0.00000404 Ry iteration # 12 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 1.7 total cpu time spent up to now is 91.1 secs total energy = -62.06879686 Ry Harris-Foulkes estimate = -62.06880041 Ry estimated scf accuracy < 0.00000633 Ry iteration # 13 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 3.2 total cpu time spent up to now is 96.5 secs total energy = -62.06879898 Ry Harris-Foulkes estimate = -62.06879900 Ry estimated scf accuracy < 0.00000113 Ry iteration # 14 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 99.9 secs total energy = -62.06879904 Ry Harris-Foulkes estimate = -62.06879903 Ry estimated scf accuracy < 0.00000027 Ry iteration # 15 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 1.9 total cpu time spent up to now is 103.3 secs total energy = -62.06879909 Ry Harris-Foulkes estimate = -62.06879907 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 1.7 total cpu time spent up to now is 106.7 secs total energy = -62.06879911 Ry Harris-Foulkes estimate = -62.06879909 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 109.8 secs total energy = -62.06879912 Ry Harris-Foulkes estimate = -62.06879911 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 1.4 total cpu time spent up to now is 113.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 941 PWs) bands (ev): -90.3771 -90.3771 -12.4379 -12.4379 6.2063 6.2063 6.2438 6.2438 6.2438 6.2438 13.8491 13.8491 21.0523 21.0523 21.0561 21.0561 21.0561 21.0561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3769 -90.3769 -12.3264 -12.3264 5.5944 5.5944 6.1398 6.1398 6.1640 6.1640 14.2540 14.2540 21.2146 21.2146 21.2177 21.2177 21.2333 21.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 917 PWs) bands (ev): -90.3763 -90.3763 -12.0093 -12.0093 4.1115 4.1115 5.9361 5.9361 5.9601 5.9601 15.1735 15.1735 21.5312 21.5312 21.5509 21.5509 21.5545 21.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3756 -90.3756 -11.5452 -11.5452 2.4264 2.4264 5.6887 5.6887 5.7122 5.7122 16.2531 16.2531 21.5301 21.5301 21.7485 21.7485 21.7526 21.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -90.3749 -90.3749 -11.0528 -11.0528 0.9919 0.9919 5.4781 5.4781 5.5010 5.5010 17.3086 17.3086 21.1514 21.1514 21.6933 21.6933 21.6974 21.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3745 -90.3745 -10.7188 -10.7188 0.1539 0.1539 5.3594 5.3594 5.3821 5.3821 18.0858 18.0858 20.6987 20.6987 21.5748 21.5748 21.5786 21.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3769 -90.3769 -12.3264 -12.3264 5.5944 5.5944 6.1398 6.1398 6.1640 6.1640 14.2540 14.2540 21.2146 21.2146 21.2177 21.2177 21.2333 21.2333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -90.3768 -90.3768 -12.2895 -12.2895 5.6798 5.6798 5.9688 5.9688 5.9920 5.9920 14.3569 14.3569 21.0970 21.0970 21.3978 21.3978 21.3993 21.3993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3764 -90.3764 -12.0415 -12.0415 4.5602 4.5615 5.7050 5.7051 5.8731 5.8748 15.0145 15.0156 21.3162 21.3183 21.7305 21.7317 21.7964 21.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3757 -90.3757 -11.6256 -11.6256 2.9804 2.9815 5.4289 5.4290 5.6750 5.6769 15.9462 15.9484 21.4508 21.4509 21.8895 21.8919 22.1084 22.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3750 -90.3750 -11.1375 -11.1375 1.4906 1.4915 5.2348 5.2350 5.4034 5.4052 16.9737 16.9767 20.8286 20.8305 22.1383 22.1385 22.2264 22.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3745 -90.3745 -10.7397 -10.7397 0.4620 0.4629 5.1434 5.1456 5.1766 5.1770 17.9501 17.9534 20.0459 20.0482 21.9888 21.9888 22.4443 22.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3743 -90.3743 -10.6213 -10.6213 0.1790 0.1798 4.9823 4.9843 5.2518 5.2519 18.5039 18.5083 19.5593 19.5608 21.8702 21.8703 22.5335 22.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3746 -90.3746 -10.8507 -10.8507 0.7302 0.7311 4.9523 4.9544 5.4513 5.4514 17.8493 17.8534 20.1266 20.1281 21.8710 21.8710 22.5035 22.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3752 -90.3752 -11.3006 -11.3006 1.9388 1.9401 5.0737 5.0761 5.7213 5.7214 16.8052 16.8087 20.9285 20.9302 21.8844 21.8844 22.3053 22.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3759 -90.3759 -11.7792 -11.7792 3.4699 3.4717 5.3379 5.3407 5.9851 5.9852 15.7324 15.7350 21.4741 21.4764 21.7030 21.7031 21.9293 21.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3766 -90.3766 -12.1464 -12.1464 4.8655 4.8678 5.7331 5.7360 6.1522 6.1523 14.8008 14.8020 21.3740 21.3740 21.4172 21.4183 21.5605 21.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 917 PWs) bands (ev): -90.3763 -90.3763 -12.0093 -12.0093 4.1115 4.1115 5.9361 5.9361 5.9601 5.9601 15.1735 15.1735 21.5312 21.5312 21.5509 21.5509 21.5545 21.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3764 -90.3764 -12.0415 -12.0415 4.5602 4.5615 5.7050 5.7051 5.8731 5.8748 15.0145 15.0156 21.3162 21.3183 21.7305 21.7317 21.7964 21.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -90.3761 -90.3761 -11.8704 -11.8704 4.4817 4.4817 5.3455 5.3455 5.3674 5.3674 15.1298 15.1298 21.4192 21.4192 22.3079 22.3079 22.3112 22.3112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3755 -90.3755 -11.5262 -11.5262 3.3949 3.3968 5.0222 5.0225 5.1375 5.1398 15.4933 15.4949 21.8471 21.8507 22.3388 22.3412 22.8009 22.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3748 -90.3748 -11.0838 -11.0837 2.0788 2.0808 4.8013 4.8020 4.8553 4.8577 16.1168 16.1192 21.4159 21.4179 22.5458 22.5505 23.0162 23.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -90.3743 -90.3743 -10.6755 -10.6755 1.0270 1.0289 4.4845 4.4880 4.7506 4.7507 16.8877 16.8899 20.5895 20.5936 22.9417 22.9418 23.1801 23.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3741 -90.3741 -10.4727 -10.4727 0.5442 0.5462 4.1637 4.1673 4.8726 4.8726 17.6878 17.6899 19.8750 19.8800 22.7517 22.7517 23.5252 23.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3742 -90.3742 -10.5828 -10.5828 0.7725 0.7749 4.0044 4.0084 5.1401 5.1401 18.3073 18.3123 19.2968 19.2985 22.5829 22.5829 23.4160 23.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3747 -90.3747 -10.9454 -10.9453 1.5855 1.5884 4.1013 4.1059 5.4847 5.4847 17.6880 17.6945 19.8936 19.8940 22.4087 22.4087 22.9988 23.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3753 -90.3753 -11.3940 -11.3940 2.6132 2.6164 4.5561 4.5608 5.8046 5.8046 16.6435 16.6483 20.8668 20.8677 22.0922 22.0922 22.4540 22.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3759 -90.3759 -11.7792 -11.7792 3.4699 3.4717 5.3379 5.3407 5.9851 5.9852 15.7324 15.7350 21.4741 21.4764 21.7030 21.7031 21.9293 21.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3756 -90.3756 -11.5452 -11.5452 2.4264 2.4264 5.6887 5.6887 5.7122 5.7122 16.2531 16.2531 21.5301 21.5301 21.7485 21.7485 21.7526 21.7526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3757 -90.3757 -11.6256 -11.6256 2.9804 2.9815 5.4289 5.4290 5.6750 5.6769 15.9462 15.9484 21.4508 21.4509 21.8895 21.8919 22.1084 22.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3755 -90.3755 -11.5262 -11.5262 3.3949 3.3968 5.0222 5.0225 5.1375 5.1398 15.4933 15.4949 21.8471 21.8507 22.3388 22.3412 22.8009 22.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3751 -90.3751 -11.2658 -11.2658 3.2197 3.2197 4.6177 4.6177 4.6378 4.6378 15.0136 15.0136 22.1162 22.1162 23.5232 23.5232 23.5307 23.5307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3745 -90.3745 -10.9024 -10.9024 2.4253 2.4275 4.2864 4.2897 4.3576 4.3579 14.9248 14.9256 22.1332 22.1336 23.1486 23.1500 23.9946 23.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3741 -90.3741 -10.5393 -10.5393 1.6305 1.6338 3.7980 3.8027 4.2731 4.2732 15.3439 15.3447 21.7144 21.7189 23.5695 23.5736 24.0847 24.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3738 -90.3738 -10.3128 -10.3128 1.1659 1.1702 3.2841 3.2901 4.3940 4.3940 16.1039 16.1044 21.2442 21.2513 23.8823 23.8824 24.1611 24.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3739 -90.3739 -10.3281 -10.3280 1.1244 1.1296 3.0200 3.0271 4.6919 4.6919 17.0446 17.0454 20.4929 20.5000 23.5165 23.5165 24.1351 24.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3742 -90.3742 -10.5768 -10.5768 1.3292 1.3341 3.2830 3.2897 5.0945 5.0945 17.9614 17.9652 19.5831 19.5864 23.0210 23.0211 23.6347 23.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3747 -90.3747 -10.9454 -10.9453 1.5855 1.5884 4.1013 4.1059 5.4847 5.4847 17.6880 17.6945 19.8936 19.8940 22.4087 22.4087 22.9988 23.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3752 -90.3752 -11.3006 -11.3006 1.9388 1.9401 5.0737 5.0761 5.7213 5.7214 16.8052 16.8087 20.9285 20.9302 21.8844 21.8844 22.3053 22.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 926 PWs) bands (ev): -90.3749 -90.3749 -11.0528 -11.0528 0.9919 0.9919 5.4781 5.4781 5.5010 5.5010 17.3086 17.3086 21.1514 21.1514 21.6933 21.6933 21.6974 21.6974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3750 -90.3750 -11.1375 -11.1375 1.4906 1.4915 5.2348 5.2350 5.4034 5.4052 16.9737 16.9767 20.8286 20.8305 22.1383 22.1385 22.2264 22.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3748 -90.3748 -11.0838 -11.0837 2.0788 2.0808 4.8013 4.8020 4.8553 4.8577 16.1168 16.1192 21.4159 21.4179 22.5458 22.5505 23.0162 23.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3745 -90.3745 -10.9024 -10.9024 2.4253 2.4275 4.2864 4.2897 4.3576 4.3579 14.9248 14.9256 22.1332 22.1336 23.1486 23.1500 23.9946 23.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3741 -90.3741 -10.6381 -10.6381 2.1986 2.1986 4.0162 4.0162 4.0350 4.0350 14.0595 14.0595 21.8893 21.8893 24.4446 24.4446 24.7330 24.7345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3738 -90.3738 -10.3690 -10.3690 1.8040 1.8065 3.6129 3.6164 3.8894 3.8895 13.9732 13.9734 21.8220 21.8235 24.4879 24.4903 25.0393 25.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3736 -90.3736 -10.1911 -10.1911 1.6614 1.6682 2.8895 2.8978 3.9748 3.9749 14.6413 14.6413 22.0017 22.0067 24.6550 24.6554 24.8802 24.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3736 -90.3736 -10.1763 -10.1762 1.6147 1.6276 2.4315 2.4461 4.2643 4.2643 15.7415 15.7415 21.6566 21.6647 24.3410 24.3412 24.6858 24.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3739 -90.3739 -10.3281 -10.3280 1.1244 1.1296 3.0200 3.0271 4.6919 4.6919 17.0446 17.0454 20.4929 20.5000 23.5165 23.5165 24.1351 24.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3742 -90.3742 -10.5828 -10.5828 0.7725 0.7749 4.0044 4.0084 5.1401 5.1401 18.3073 18.3123 19.2968 19.2985 22.5829 22.5829 23.4160 23.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3746 -90.3746 -10.8507 -10.8507 0.7302 0.7311 4.9523 4.9544 5.4513 5.4514 17.8493 17.8534 20.1266 20.1281 21.8710 21.8710 22.5035 22.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3745 -90.3745 -10.7188 -10.7188 0.1539 0.1539 5.3594 5.3594 5.3821 5.3821 18.0858 18.0858 20.6987 20.6987 21.5748 21.5748 21.5786 21.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3745 -90.3745 -10.7397 -10.7397 0.4620 0.4629 5.1434 5.1456 5.1766 5.1770 17.9501 17.9534 20.0459 20.0482 21.9888 21.9888 22.4443 22.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -90.3743 -90.3743 -10.6755 -10.6755 1.0270 1.0289 4.4845 4.4880 4.7506 4.7507 16.8877 16.8899 20.5895 20.5936 22.9417 22.9418 23.1801 23.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3741 -90.3741 -10.5393 -10.5393 1.6305 1.6338 3.7980 3.8027 4.2731 4.2732 15.3439 15.3447 21.7144 21.7189 23.5695 23.5736 24.0847 24.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3738 -90.3738 -10.3690 -10.3690 1.8040 1.8065 3.6129 3.6164 3.8894 3.8895 13.9732 13.9734 21.8220 21.8235 24.4879 24.4903 25.0393 25.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 942 PWs) bands (ev): -90.3736 -90.3736 -10.2219 -10.2219 1.6157 1.6157 3.6834 3.6834 3.7014 3.7014 13.2661 13.2661 21.5707 21.5707 25.3110 25.3110 25.5317 25.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 950 PWs) bands (ev): -90.3735 -90.3735 -10.1543 -10.1543 1.5921 1.5949 3.3513 3.3549 3.7232 3.7232 13.5559 13.5559 21.7291 21.7308 25.2891 25.3036 25.4719 25.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3736 -90.3736 -10.1911 -10.1911 1.6614 1.6682 2.8895 2.8978 3.9748 3.9749 14.6413 14.6413 22.0017 22.0067 24.6550 24.6554 24.8802 24.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3738 -90.3738 -10.3128 -10.3128 1.1659 1.1702 3.2841 3.2901 4.3940 4.3940 16.1039 16.1044 21.2442 21.2513 23.8823 23.8824 24.1611 24.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3741 -90.3741 -10.4727 -10.4727 0.5442 0.5462 4.1637 4.1673 4.8726 4.8726 17.6878 17.6899 19.8750 19.8800 22.7517 22.7517 23.5252 23.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3743 -90.3743 -10.6213 -10.6213 0.1790 0.1798 4.9823 4.9843 5.2518 5.2519 18.5039 18.5083 19.5593 19.5608 21.8702 21.8703 22.5335 22.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3764 -90.3764 -12.0415 -12.0415 4.5602 4.5615 5.7050 5.7051 5.8731 5.8748 15.0145 15.0156 21.3162 21.3183 21.7305 21.7317 21.7964 21.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3766 -90.3766 -12.1464 -12.1464 4.8655 4.8678 5.7331 5.7360 6.1522 6.1523 14.8008 14.8020 21.3740 21.3740 21.4172 21.4183 21.5605 21.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3759 -90.3759 -11.7440 -11.7440 3.6959 3.6985 5.1249 5.1288 5.7523 5.7540 15.5993 15.6018 21.5421 21.5457 21.8988 21.9002 22.2443 22.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3752 -90.3752 -11.3122 -11.3122 2.4307 2.4330 4.6868 4.6906 5.5288 5.5305 16.4389 16.4427 21.0828 21.0837 22.2372 22.2408 22.6171 22.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3746 -90.3746 -10.8598 -10.8597 1.2328 1.2347 4.4786 4.4821 5.2278 5.2296 17.3742 17.3787 20.1862 20.1875 22.5523 22.5572 22.9111 22.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3742 -90.3742 -10.5571 -10.5570 0.5100 0.5116 4.4292 4.4328 4.9943 4.9963 18.1941 18.1990 19.4087 19.4104 22.5505 22.5563 23.2187 23.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3757 -90.3757 -11.6256 -11.6256 2.9804 2.9815 5.4289 5.4290 5.6750 5.6769 15.9462 15.9484 21.4508 21.4509 21.8895 21.8919 22.1084 22.1084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3759 -90.3759 -11.7792 -11.7792 3.4699 3.4717 5.3379 5.3407 5.9851 5.9852 15.7324 15.7350 21.4741 21.4764 21.7030 21.7031 21.9293 21.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3759 -90.3759 -11.7440 -11.7440 3.6959 3.6985 5.1249 5.1288 5.7523 5.7540 15.5993 15.6018 21.5421 21.5457 21.8988 21.9002 22.2443 22.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3755 -90.3755 -11.5262 -11.5262 3.3949 3.3968 5.0222 5.0225 5.1375 5.1398 15.4933 15.4949 21.8471 21.8507 22.3388 22.3412 22.8009 22.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -90.3749 -90.3749 -11.1691 -11.1691 2.6641 2.6669 4.4145 4.4194 4.9533 4.9567 15.6407 15.6429 21.9528 21.9551 22.3716 22.3771 23.3802 23.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3744 -90.3744 -10.7620 -10.7620 1.7721 1.7752 4.0052 4.0107 4.6653 4.6690 16.1221 16.1246 21.1881 21.1914 23.0260 23.0344 23.6676 23.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3740 -90.3740 -10.4427 -10.4426 1.0872 1.0904 3.7446 3.7503 4.4541 4.4577 16.7690 16.7711 20.5823 20.5866 23.5319 23.5326 23.8013 23.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3739 -90.3739 -10.3535 -10.3534 0.8883 0.8917 3.5268 3.5323 4.5454 4.5481 17.3840 17.3860 20.0564 20.0606 23.4772 23.4852 23.9474 23.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3741 -90.3741 -10.5406 -10.5405 1.2169 1.2207 3.5099 3.5157 4.8617 4.8638 17.6516 17.6557 19.7767 19.7788 23.3049 23.3103 23.5782 23.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3746 -90.3746 -10.9102 -10.9101 1.8294 1.8331 3.8919 3.8974 5.2434 5.2452 17.1613 17.1664 20.2709 20.2720 22.8361 22.8407 23.1279 23.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3752 -90.3752 -11.3122 -11.3122 2.4307 2.4330 4.6868 4.6906 5.5288 5.5305 16.4389 16.4427 21.0828 21.0837 22.2372 22.2408 22.6171 22.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3750 -90.3750 -11.1375 -11.1375 1.4906 1.4915 5.2348 5.2350 5.4034 5.4052 16.9737 16.9767 20.8286 20.8305 22.1383 22.1385 22.2264 22.2320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3752 -90.3752 -11.3006 -11.3006 1.9388 1.9401 5.0737 5.0761 5.7213 5.7214 16.8052 16.8087 20.9285 20.9302 21.8844 21.8844 22.3053 22.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3752 -90.3752 -11.3122 -11.3122 2.4307 2.4330 4.6868 4.6906 5.5288 5.5305 16.4389 16.4427 21.0828 21.0837 22.2372 22.2408 22.6171 22.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 933 PWs) bands (ev): -90.3749 -90.3749 -11.1691 -11.1691 2.6641 2.6669 4.4145 4.4194 4.9533 4.9567 15.6407 15.6429 21.9528 21.9551 22.3716 22.3771 23.3802 23.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3745 -90.3745 -10.9024 -10.9024 2.4253 2.4275 4.2864 4.2897 4.3576 4.3579 14.9248 14.9256 22.1332 22.1336 23.1486 23.1500 23.9946 23.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3741 -90.3741 -10.5810 -10.5810 1.9765 1.9796 3.8251 3.8328 4.0839 4.0907 14.7890 14.7900 21.9511 21.9551 23.4486 23.4549 24.5969 24.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3738 -90.3738 -10.3082 -10.3081 1.6264 1.6314 3.3016 3.3091 3.8900 3.8949 15.2750 15.2759 21.8473 21.8533 23.6531 23.6606 24.7458 24.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3737 -90.3737 -10.1919 -10.1918 1.5038 1.5118 2.7591 2.7690 4.0376 4.0408 16.1066 16.1071 21.4239 21.4301 23.9701 23.9752 24.5788 24.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3738 -90.3738 -10.2836 -10.2836 1.3876 1.3950 2.7912 2.8005 4.4063 4.4088 17.0269 17.0280 20.5001 20.5050 23.8774 23.8883 24.1594 24.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3741 -90.3741 -10.5406 -10.5405 1.2169 1.2207 3.5099 3.5157 4.8617 4.8638 17.6516 17.6557 19.7767 19.7788 23.3049 23.3103 23.5782 23.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3746 -90.3746 -10.8598 -10.8597 1.2328 1.2347 4.4786 4.4821 5.2278 5.2296 17.3742 17.3787 20.1862 20.1875 22.5523 22.5572 22.9111 22.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3745 -90.3745 -10.7397 -10.7397 0.4620 0.4629 5.1434 5.1456 5.1766 5.1770 17.9501 17.9534 20.0459 20.0482 21.9888 21.9888 22.4443 22.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3746 -90.3746 -10.8507 -10.8507 0.7302 0.7311 4.9523 4.9544 5.4513 5.4514 17.8493 17.8534 20.1266 20.1281 21.8710 21.8710 22.5035 22.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3746 -90.3746 -10.8598 -10.8597 1.2328 1.2347 4.4786 4.4821 5.2278 5.2296 17.3742 17.3787 20.1862 20.1875 22.5523 22.5572 22.9111 22.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3744 -90.3744 -10.7620 -10.7620 1.7721 1.7752 4.0052 4.0107 4.6653 4.6690 16.1221 16.1246 21.1882 21.1914 23.0260 23.0344 23.6676 23.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3741 -90.3741 -10.5810 -10.5810 1.9765 1.9796 3.8251 3.8328 4.0839 4.0907 14.7890 14.7900 21.9511 21.9551 23.4487 23.4549 24.5969 24.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3738 -90.3738 -10.3690 -10.3690 1.8040 1.8065 3.6129 3.6164 3.8894 3.8895 13.9732 13.9734 21.8220 21.8235 24.4879 24.4903 25.0393 25.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 945 PWs) bands (ev): -90.3736 -90.3736 -10.1975 -10.1975 1.6787 1.6823 3.4559 3.4678 3.5219 3.5344 14.0534 14.0536 21.9292 21.9319 24.4881 24.4915 25.2503 25.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3735 -90.3735 -10.1307 -10.1307 1.7750 1.7836 2.7899 2.7994 3.6537 3.6573 14.8985 14.8986 22.2304 22.2359 23.9715 23.9727 24.9924 24.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3737 -90.3737 -10.1919 -10.1918 1.5038 1.5118 2.7591 2.7690 4.0376 4.0408 16.1066 16.1071 21.4239 21.4301 23.9701 23.9752 24.5788 24.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3739 -90.3739 -10.3535 -10.3534 0.8883 0.8917 3.5268 3.5323 4.5454 4.5481 17.3840 17.3860 20.0564 20.0606 23.4772 23.4852 23.9474 23.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3742 -90.3742 -10.5571 -10.5570 0.5100 0.5116 4.4292 4.4328 4.9943 4.9963 18.1941 18.1990 19.4087 19.4104 22.5505 22.5563 23.2187 23.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3743 -90.3743 -10.6213 -10.6213 0.1790 0.1798 4.9823 4.9843 5.2518 5.2519 18.5039 18.5083 19.5593 19.5608 21.8702 21.8703 22.5335 22.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3742 -90.3742 -10.5571 -10.5570 0.5100 0.5116 4.4292 4.4328 4.9943 4.9963 18.1941 18.1990 19.4087 19.4104 22.5505 22.5563 23.2187 23.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3740 -90.3740 -10.4427 -10.4426 1.0872 1.0904 3.7446 3.7503 4.4541 4.4577 16.7690 16.7711 20.5823 20.5866 23.5319 23.5326 23.8013 23.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3738 -90.3738 -10.3082 -10.3081 1.6264 1.6314 3.3016 3.3091 3.8900 3.8949 15.2750 15.2759 21.8473 21.8533 23.6531 23.6606 24.7458 24.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 945 PWs) bands (ev): -90.3736 -90.3736 -10.1975 -10.1975 1.6787 1.6823 3.4559 3.4678 3.5219 3.5344 14.0534 14.0536 21.9292 21.9319 24.4881 24.4915 25.2503 25.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 950 PWs) bands (ev): -90.3735 -90.3735 -10.1543 -10.1543 1.5921 1.5949 3.3513 3.3549 3.7232 3.7232 13.5559 13.5559 21.7291 21.7308 25.2891 25.3036 25.4719 25.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3748 -90.3748 -11.0838 -11.0837 2.0788 2.0808 4.8013 4.8020 4.8553 4.8577 16.1168 16.1192 21.4159 21.4179 22.5458 22.5505 23.0162 23.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3752 -90.3752 -11.3122 -11.3122 2.4307 2.4330 4.6868 4.6906 5.5288 5.5305 16.4389 16.4427 21.0828 21.0837 22.2372 22.2408 22.6171 22.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3753 -90.3753 -11.3940 -11.3940 2.6132 2.6164 4.5561 4.5608 5.8046 5.8046 16.6435 16.6483 20.8668 20.8677 22.0922 22.0922 22.4540 22.4606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3744 -90.3744 -10.7620 -10.7620 1.7721 1.7752 4.0052 4.0107 4.6653 4.6690 16.1221 16.1246 21.1881 21.1914 23.0260 23.0344 23.6676 23.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3740 -90.3740 -10.4393 -10.4393 1.5624 1.5674 3.3413 3.3489 4.2578 4.2626 16.4717 16.4742 20.8617 20.8653 23.4754 23.4819 24.2101 24.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3737 -90.3737 -10.2326 -10.2326 1.4379 1.4443 3.0312 3.0404 3.8943 3.9002 16.7938 16.7954 20.7714 20.7747 23.8372 23.8445 24.3699 24.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 925 PWs) bands (ev): -90.3743 -90.3743 -10.6755 -10.6755 1.0270 1.0289 4.4845 4.4880 4.7506 4.7507 16.8877 16.8899 20.5895 20.5936 22.9417 22.9418 23.1801 23.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3746 -90.3746 -10.8598 -10.8597 1.2328 1.2347 4.4786 4.4821 5.2278 5.2296 17.3742 17.3787 20.1862 20.1875 22.5523 22.5572 22.9111 22.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 934 PWs) bands (ev): -90.3747 -90.3747 -10.9453 -10.9453 1.5855 1.5884 4.1013 4.1059 5.4847 5.4847 17.6880 17.6945 19.8936 19.8940 22.4087 22.4087 22.9988 23.0063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3746 -90.3746 -10.9102 -10.9101 1.8294 1.8331 3.8919 3.8974 5.2434 5.2452 17.1613 17.1664 20.2709 20.2720 22.8361 22.8407 23.1279 23.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 930 PWs) bands (ev): -90.3744 -90.3744 -10.7620 -10.7620 1.7721 1.7752 4.0052 4.0107 4.6653 4.6690 16.1221 16.1246 21.1882 21.1914 23.0260 23.0344 23.6676 23.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3741 -90.3741 -10.5393 -10.5393 1.6305 1.6338 3.7980 3.8027 4.2731 4.2732 15.3439 15.3447 21.7144 21.7189 23.5695 23.5736 24.0847 24.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3738 -90.3738 -10.3082 -10.3081 1.6264 1.6314 3.3016 3.3091 3.8900 3.8949 15.2750 15.2759 21.8473 21.8533 23.6531 23.6606 24.7458 24.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3736 -90.3736 -10.1479 -10.1478 1.8073 1.8157 3.0182 3.0339 3.2614 3.2766 15.8020 15.8027 22.0967 22.1027 23.2538 23.2607 24.7811 24.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -90.3736 -90.3736 -10.1193 -10.1193 1.9008 1.9151 2.6276 2.6434 3.3659 3.3740 16.4508 16.4513 21.5836 21.5868 23.5000 23.5127 24.5451 24.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3737 -90.3737 -10.2326 -10.2326 1.4379 1.4443 3.0312 3.0404 3.8943 3.9002 16.7938 16.7954 20.7714 20.7747 23.8372 23.8445 24.3699 24.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3740 -90.3740 -10.4427 -10.4426 1.0872 1.0904 3.7446 3.7503 4.4541 4.4577 16.7690 16.7711 20.5823 20.5866 23.5319 23.5326 23.8013 23.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3741 -90.3741 -10.4727 -10.4727 0.5442 0.5462 4.1637 4.1673 4.8726 4.8726 17.6878 17.6899 19.8750 19.8800 22.7517 22.7517 23.5252 23.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3742 -90.3742 -10.5571 -10.5570 0.5100 0.5116 4.4292 4.4328 4.9943 4.9963 18.1941 18.1990 19.4087 19.4104 22.5505 22.5563 23.2187 23.2286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 937 PWs) bands (ev): -90.3742 -90.3742 -10.5828 -10.5828 0.7725 0.7749 4.0044 4.0084 5.1401 5.1401 18.3073 18.3123 19.2968 19.2985 22.5829 22.5829 23.4160 23.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3741 -90.3741 -10.5406 -10.5405 1.2169 1.2207 3.5099 3.5157 4.8617 4.8638 17.6516 17.6557 19.7767 19.7788 23.3049 23.3103 23.5782 23.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 931 PWs) bands (ev): -90.3740 -90.3740 -10.4393 -10.4393 1.5624 1.5674 3.3413 3.3489 4.2578 4.2626 16.4717 16.4742 20.8617 20.8653 23.4754 23.4819 24.2101 24.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 938 PWs) bands (ev): -90.3738 -90.3738 -10.3082 -10.3081 1.6264 1.6314 3.3016 3.3091 3.8900 3.8949 15.2750 15.2759 21.8473 21.8533 23.6531 23.6606 24.7458 24.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 939 PWs) bands (ev): -90.3736 -90.3736 -10.1911 -10.1911 1.6614 1.6682 2.8895 2.8978 3.9748 3.9749 14.6413 14.6413 22.0017 22.0067 24.6550 24.6554 24.8802 24.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3735 -90.3735 -10.1307 -10.1307 1.7750 1.7836 2.7899 2.7994 3.6537 3.6573 14.8985 14.8986 22.2304 22.2359 23.9715 23.9727 24.9924 24.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3736 -90.3736 -10.1479 -10.1478 1.8073 1.8157 3.0182 3.0339 3.2614 3.2766 15.8020 15.8027 22.0967 22.1027 23.2538 23.2607 24.7811 24.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3737 -90.3737 -10.2326 -10.2326 1.4379 1.4443 3.0312 3.0404 3.8943 3.9002 16.7938 16.7954 20.7714 20.7747 23.8372 23.8445 24.3699 24.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3739 -90.3739 -10.3535 -10.3534 0.8883 0.8917 3.5268 3.5323 4.5454 4.5481 17.3840 17.3860 20.0564 20.0606 23.4772 23.4852 23.9474 23.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3738 -90.3738 -10.3128 -10.3128 1.1659 1.1702 3.2841 3.2901 4.3940 4.3940 16.1039 16.1044 21.2442 21.2513 23.8823 23.8824 24.1611 24.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3740 -90.3740 -10.4427 -10.4426 1.0872 1.0904 3.7446 3.7503 4.4541 4.4577 16.7690 16.7711 20.5823 20.5866 23.5319 23.5326 23.8013 23.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 929 PWs) bands (ev): -90.3741 -90.3741 -10.5406 -10.5405 1.2169 1.2207 3.5099 3.5157 4.8617 4.8638 17.6516 17.6557 19.7767 19.7788 23.3049 23.3103 23.5782 23.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 935 PWs) bands (ev): -90.3742 -90.3742 -10.5768 -10.5768 1.3292 1.3341 3.2830 3.2897 5.0945 5.0945 17.9614 17.9652 19.5831 19.5864 23.0210 23.0211 23.6347 23.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3737 -90.3737 -10.1919 -10.1918 1.5038 1.5118 2.7591 2.7690 4.0376 4.0408 16.1066 16.1071 21.4239 21.4301 23.9701 23.9752 24.5788 24.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 928 PWs) bands (ev): -90.3736 -90.3736 -10.1193 -10.1193 1.9008 1.9151 2.6276 2.6434 3.3659 3.3740 16.4508 16.4513 21.5836 21.5868 23.5000 23.5127 24.5451 24.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 943 PWs) bands (ev): -90.3739 -90.3739 -10.3281 -10.3280 1.1244 1.1296 3.0200 3.0271 4.6919 4.6919 17.0446 17.0454 20.4929 20.5000 23.5165 23.5165 24.1351 24.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3739 -90.3739 -10.3535 -10.3534 0.8883 0.8917 3.5268 3.5323 4.5454 4.5481 17.3840 17.3860 20.0564 20.0606 23.4772 23.4852 23.9474 23.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3738 -90.3738 -10.2836 -10.2836 1.3876 1.3950 2.7912 2.8005 4.4063 4.4088 17.0269 17.0280 20.5001 20.5050 23.8774 23.8883 24.1594 24.1716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 936 PWs) bands (ev): -90.3737 -90.3737 -10.2326 -10.2326 1.4379 1.4443 3.0312 3.0404 3.8943 3.9002 16.7938 16.7954 20.7714 20.7747 23.8372 23.8445 24.3699 24.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 940 PWs) bands (ev): -90.3737 -90.3737 -10.1919 -10.1918 1.5038 1.5118 2.7591 2.7690 4.0376 4.0408 16.1066 16.1071 21.4239 21.4301 23.9701 23.9752 24.5788 24.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 941 PWs) bands (ev): -90.3736 -90.3736 -10.1763 -10.1762 1.6147 1.6276 2.4315 2.4461 4.2643 4.2643 15.7415 15.7415 21.6566 21.6647 24.3410 24.3412 24.6858 24.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0641 ev ! total energy = -62.06879913 Ry Harris-Foulkes estimate = -62.06879913 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -23.81010131 Ry hartree contribution = 13.67887154 Ry xc contribution = -13.37645744 Ry ewald contribution = -38.56111193 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file BeO.save init_run : 3.06s CPU 14.70s WALL ( 1 calls) electrons : 74.19s CPU 77.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 3.55s WALL ( 1 calls) potinit : 0.28s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 63.80s CPU 64.66s WALL ( 18 calls) sum_band : 9.37s CPU 9.84s WALL ( 18 calls) v_of_rho : 0.24s CPU 0.96s WALL ( 19 calls) v_h : 0.10s CPU 0.10s WALL ( 19 calls) v_xc : 0.14s CPU 0.65s WALL ( 19 calls) newd : 0.44s CPU 0.58s WALL ( 19 calls) mix_rho : 0.39s CPU 1.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.15s WALL ( 5402 calls) cegterg : 60.97s CPU 61.83s WALL ( 2628 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.38s WALL ( 2628 calls) addusdens : 0.11s CPU 0.11s WALL ( 18 calls) Called by *egterg: h_psi : 40.23s CPU 42.73s WALL ( 8687 calls) s_psi : 0.36s CPU 1.04s WALL ( 8687 calls) g_psi : 0.02s CPU 0.05s WALL ( 5913 calls) cdiaghg : 8.45s CPU 9.99s WALL ( 8541 calls) cegterg:over : 4.20s CPU 3.24s WALL ( 5913 calls) cegterg:upda : 0.15s CPU 0.28s WALL ( 5913 calls) cegterg:last : 0.08s CPU 0.16s WALL ( 2766 calls) Called by h_psi: h_psi:vloc : 35.37s CPU 38.76s WALL ( 8687 calls) h_psi:vnl : 4.85s CPU 3.92s WALL ( 8687 calls) add_vuspsi : 0.19s CPU 0.70s WALL ( 8687 calls) General routines calbec : 6.35s CPU 3.90s WALL ( 11315 calls) fft : 0.43s CPU 1.31s WALL ( 573 calls) ffts : 0.03s CPU 0.05s WALL ( 148 calls) fftw : 40.57s CPU 44.10s WALL ( 574560 calls) interpolate : 0.09s CPU 0.12s WALL ( 148 calls) Parallel routines fft_scatter : 29.11s CPU 31.47s WALL ( 575281 calls) PWSCF : 1m24.59s CPU 2m 0.25s WALL This run was terminated on: 8:16:17 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=