Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 16 5 1108 247 43 Max 43 17 6 1112 262 48 Sum 1531 583 187 39957 9185 1639 bravais-lattice index = 14 lattice parameter (alat) = 5.0724 a.u. unit-cell volume = 92.2816 (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 = 81.0000 Ry charge density cutoff = 871.0000 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)= 5.072360 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: /users/gautes/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: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 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) 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: 39957 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 9185 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 74, 18) NL pseudopotentials 0.02 Mb ( 37, 28) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1112) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 74, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) Arrays for rho mixing 0.56 Mb ( 4608, 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 1.7 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 4.4 secs total energy = -61.94571515 Ry Harris-Foulkes estimate = -62.09169106 Ry estimated scf accuracy < 0.21174899 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.8 secs total energy = -62.00066267 Ry Harris-Foulkes estimate = -62.08164076 Ry estimated scf accuracy < 0.16147958 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8.5 secs total energy = -62.02886608 Ry Harris-Foulkes estimate = -62.02917013 Ry estimated scf accuracy < 0.00172606 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.5 total cpu time spent up to now is 11.8 secs total energy = -62.03463202 Ry Harris-Foulkes estimate = -62.03644479 Ry estimated scf accuracy < 0.00503063 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 1.1 total cpu time spent up to now is 13.5 secs total energy = -62.03475601 Ry Harris-Foulkes estimate = -62.03505954 Ry estimated scf accuracy < 0.00059397 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 3.0 total cpu time spent up to now is 16.0 secs total energy = -62.03502781 Ry Harris-Foulkes estimate = -62.03506749 Ry estimated scf accuracy < 0.00008061 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 1.5 total cpu time spent up to now is 17.8 secs total energy = -62.03504350 Ry Harris-Foulkes estimate = -62.03504332 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 4.1 total cpu time spent up to now is 21.0 secs total energy = -62.03504561 Ry Harris-Foulkes estimate = -62.03504967 Ry estimated scf accuracy < 0.00001274 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 23.7 secs total energy = -62.03504584 Ry Harris-Foulkes estimate = -62.03504659 Ry estimated scf accuracy < 0.00000153 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs total energy = -62.03504617 Ry Harris-Foulkes estimate = -62.03504618 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 28.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -91.6842 -91.6842 -11.7503 -11.7503 7.2243 7.2243 7.2614 7.2614 7.2614 7.2614 13.8688 13.8688 24.4074 24.4074 24.4175 24.4175 24.4175 24.4175 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 ( 1143 PWs) bands (ev): -91.6841 -91.6841 -11.6229 -11.6229 6.5980 6.5980 7.2081 7.2081 7.2323 7.2323 14.3119 14.3119 23.5450 23.5450 23.7021 23.7021 23.7078 23.7078 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 ( 1149 PWs) bands (ev): -91.6836 -91.6836 -11.2595 -11.2595 5.1121 5.1121 7.1347 7.1347 7.1592 7.1592 15.0738 15.0738 22.1163 22.1163 22.2855 22.2855 22.2899 22.2899 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 ( 1128 PWs) bands (ev): -91.6830 -91.6830 -10.7246 -10.7246 3.4229 3.4229 7.0493 7.0493 7.0737 7.0737 15.3478 15.3478 20.8973 20.8973 20.9006 20.9006 21.5401 21.5401 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 ( 1143 PWs) bands (ev): -91.6825 -91.6825 -10.1517 -10.1517 1.9580 1.9580 6.9807 6.9807 7.0050 7.0050 15.0889 15.0889 19.8546 19.8546 19.8571 19.8571 21.8080 21.8080 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 ( 1143 PWs) bands (ev): -91.6822 -91.6822 -9.7586 -9.7586 1.0850 1.0850 6.9443 6.9443 6.9687 6.9687 14.8137 14.8137 19.3021 19.3021 19.3042 19.3042 22.1726 22.1726 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 ( 1143 PWs) bands (ev): -91.6841 -91.6841 -11.6229 -11.6229 6.5980 6.5980 7.2081 7.2081 7.2323 7.2323 14.3119 14.3119 23.5450 23.5450 23.7021 23.7021 23.7078 23.7078 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 ( 1147 PWs) bands (ev): -91.6840 -91.6840 -11.5797 -11.5797 6.7102 6.7102 7.0204 7.0204 7.0436 7.0436 14.5058 14.5058 22.9861 22.9861 23.8243 23.8243 23.8316 23.8316 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 ( 1153 PWs) bands (ev): -91.6837 -91.6837 -11.2926 -11.2926 5.5638 5.5638 6.8253 6.8253 7.0114 7.0114 15.2701 15.2701 21.6477 21.6477 22.6355 22.6355 23.0638 23.0638 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 ( 1131 PWs) bands (ev): -91.6831 -91.6831 -10.8090 -10.8090 3.9688 3.9688 6.6705 6.6705 6.9156 6.9156 15.8335 15.8335 20.4092 20.4092 21.5665 21.5665 21.8981 21.8981 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 ( 1134 PWs) bands (ev): -91.6826 -91.6826 -10.2363 -10.2363 2.4492 2.4492 6.6138 6.6138 6.7133 6.7133 15.7819 15.7819 19.5076 19.5076 20.7549 20.7549 21.5609 21.5609 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 ( 1138 PWs) bands (ev): -91.6822 -91.6822 -9.7641 -9.7641 1.3809 1.3809 6.4731 6.4731 6.6743 6.6743 15.4930 15.4930 19.0798 19.0798 19.8967 19.8967 21.9742 21.9742 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 ( 1149 PWs) bands (ev): -91.6821 -91.6821 -9.6232 -9.6232 1.0891 1.0891 6.2779 6.2779 6.8268 6.8268 15.3740 15.3740 19.1705 19.1705 19.4714 19.4714 22.1150 22.1150 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 ( 1138 PWs) bands (ev): -91.6823 -91.6823 -9.8991 -9.8991 1.6809 1.6809 6.1860 6.1860 7.0259 7.0259 15.5236 15.5236 19.5602 19.5602 19.7303 19.7303 21.8143 21.8143 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 ( 1130 PWs) bands (ev): -91.6827 -91.6827 -10.4318 -10.4318 2.9436 2.9436 6.2318 6.2318 7.2102 7.2102 15.7617 15.7617 20.1843 20.1843 20.6491 20.6491 21.4080 21.4080 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 ( 1137 PWs) bands (ev): -91.6833 -91.6833 -10.9908 -10.9908 4.5035 4.5035 6.4255 6.4255 7.3234 7.3234 15.6031 15.6031 21.2816 21.2816 21.6468 21.6468 21.7546 21.7546 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 ( 1147 PWs) bands (ev): -91.6838 -91.6838 -11.4159 -11.4159 5.8923 5.8923 6.7871 6.7871 7.3286 7.3286 14.8999 14.8999 22.6347 22.6347 22.7718 22.7718 22.8431 22.8431 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 ( 1149 PWs) bands (ev): -91.6836 -91.6836 -11.2595 -11.2595 5.1121 5.1121 7.1347 7.1347 7.1592 7.1592 15.0738 15.0738 22.1163 22.1163 22.2855 22.2855 22.2899 22.2899 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 ( 1153 PWs) bands (ev): -91.6837 -91.6837 -11.2926 -11.2926 5.5638 5.5638 6.8253 6.8253 7.0114 7.0114 15.2701 15.2701 21.6477 21.6477 22.6355 22.6355 23.0638 23.0638 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 ( 1134 PWs) bands (ev): -91.6834 -91.6834 -11.0845 -11.0845 5.3975 5.3975 6.4633 6.4633 6.4855 6.4855 16.0297 16.0297 20.5024 20.5024 23.2545 23.2545 23.2639 23.2640 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 ( 1128 PWs) bands (ev): -91.6830 -91.6830 -10.6691 -10.6691 4.2377 4.2377 6.1963 6.1963 6.2411 6.2411 16.8241 16.8241 19.4813 19.4813 21.7552 21.7552 22.7965 22.7965 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 ( 1137 PWs) bands (ev): -91.6824 -91.6824 -10.1320 -10.1320 2.8945 2.8945 5.8672 5.8672 6.0744 6.0744 17.0906 17.0906 18.8771 18.8771 21.2064 21.2064 21.9363 21.9363 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 ( 1133 PWs) bands (ev): -91.6820 -91.6820 -9.6322 -9.6322 1.8308 1.8308 5.3826 5.3826 6.1304 6.1304 16.7957 16.7957 18.7431 18.7431 21.0240 21.0240 21.5490 21.5490 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 ( 1135 PWs) bands (ev): -91.6819 -91.6819 -9.3871 -9.3871 1.3810 1.3810 4.9579 4.9579 6.3560 6.3560 16.5053 16.5053 19.0038 19.0038 20.3020 20.3020 21.8153 21.8153 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 ( 1134 PWs) bands (ev): -91.6820 -91.6820 -9.5349 -9.5349 1.7159 1.7159 4.7329 4.7329 6.6934 6.6934 16.4630 16.4630 19.5547 19.5547 19.9142 19.9142 21.5630 21.5630 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 ( 1135 PWs) bands (ev): -91.6823 -91.6823 -9.9882 -9.9882 2.6658 2.6658 4.8235 4.8235 7.0429 7.0429 16.5509 16.5509 19.9455 19.9455 20.2749 20.2749 21.0419 21.0419 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 ( 1133 PWs) bands (ev): -91.6828 -91.6828 -10.5328 -10.5328 3.7310 3.7310 5.4058 5.4058 7.2839 7.2839 16.3124 16.3124 20.4244 20.4244 20.9738 20.9738 21.0498 21.0498 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 ( 1137 PWs) bands (ev): -91.6833 -91.6833 -10.9908 -10.9908 4.5035 4.5035 6.4255 6.4255 7.3234 7.3234 15.6031 15.6031 21.2816 21.2816 21.6468 21.6468 21.7546 21.7546 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 ( 1128 PWs) bands (ev): -91.6830 -91.6830 -10.7246 -10.7246 3.4229 3.4229 7.0493 7.0493 7.0737 7.0737 15.3478 15.3478 20.8973 20.8973 20.9006 20.9006 21.5401 21.5401 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 ( 1131 PWs) bands (ev): -91.6831 -91.6831 -10.8090 -10.8090 3.9688 3.9688 6.6705 6.6705 6.9156 6.9156 15.8335 15.8335 20.4092 20.4092 21.5665 21.5665 21.8981 21.8981 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 ( 1128 PWs) bands (ev): -91.6830 -91.6830 -10.6691 -10.6691 4.2377 4.2377 6.1963 6.1963 6.2411 6.2411 16.8241 16.8241 19.4813 19.4813 21.7552 21.7552 22.7965 22.7965 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 ( 1130 PWs) bands (ev): -91.6826 -91.6826 -10.3276 -10.3276 3.7177 3.7177 5.7859 5.7859 5.8064 5.8064 17.4346 17.4346 18.9876 18.9876 21.6775 21.6775 23.1865 23.1865 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 ( 1132 PWs) bands (ev): -91.6822 -91.6822 -9.8548 -9.8548 2.7611 2.7611 5.3628 5.3628 5.5642 5.5642 17.3155 17.3155 19.2785 19.2785 20.8181 20.8181 22.9528 22.9528 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 ( 1129 PWs) bands (ev): -91.6818 -91.6818 -9.3840 -9.3840 1.9747 1.9747 4.6530 4.6530 5.5522 5.5522 17.1326 17.1326 19.3525 19.3525 20.9707 20.9707 22.2806 22.2806 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 ( 1140 PWs) bands (ev): -91.6816 -91.6816 -9.1028 -9.1028 1.6862 1.6862 3.8743 3.8743 5.7652 5.7652 16.9773 16.9773 19.5237 19.5237 21.3727 21.3727 21.4642 21.4642 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 ( 1139 PWs) bands (ev): -91.6817 -91.6817 -9.1542 -9.1542 2.0387 2.0387 3.3084 3.3084 6.1597 6.1597 16.9319 16.9319 19.9603 19.9603 20.7107 20.7107 21.1787 21.1787 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 ( 1129 PWs) bands (ev): -91.6819 -91.6819 -9.5057 -9.5057 2.5535 2.5535 3.5136 3.5136 6.6371 6.6371 16.9291 16.9291 20.1618 20.1618 20.4338 20.4338 20.6312 20.6312 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 ( 1135 PWs) bands (ev): -91.6823 -91.6823 -9.9882 -9.9882 2.6658 2.6658 4.8235 4.8235 7.0429 7.0429 16.5509 16.5509 19.9455 19.9455 20.2749 20.2749 21.0419 21.0419 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 ( 1130 PWs) bands (ev): -91.6827 -91.6827 -10.4318 -10.4318 2.9436 2.9436 6.2318 6.2318 7.2102 7.2102 15.7617 15.7617 20.1843 20.1843 20.6491 20.6491 21.4080 21.4080 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 ( 1143 PWs) bands (ev): -91.6825 -91.6825 -10.1517 -10.1517 1.9580 1.9580 6.9807 6.9807 7.0050 7.0050 15.0889 15.0889 19.8546 19.8546 19.8571 19.8571 21.8080 21.8080 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 ( 1134 PWs) bands (ev): -91.6826 -91.6826 -10.2363 -10.2363 2.4492 2.4492 6.6138 6.6138 6.7133 6.7133 15.7819 15.7819 19.5076 19.5076 20.7549 20.7549 21.5609 21.5609 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 ( 1137 PWs) bands (ev): -91.6824 -91.6824 -10.1320 -10.1320 2.8945 2.8945 5.8672 5.8672 6.0744 6.0744 17.0906 17.0906 18.8771 18.8771 21.2064 21.2064 21.9363 21.9363 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 ( 1132 PWs) bands (ev): -91.6822 -91.6822 -9.8548 -9.8548 2.7611 2.7611 5.3628 5.3628 5.5642 5.5642 17.3155 17.3155 19.2785 19.2785 20.8181 20.8181 22.9528 22.9528 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 ( 1126 PWs) bands (ev): -91.6819 -91.6819 -9.4658 -9.4658 2.0560 2.0560 5.2086 5.2086 5.2279 5.2279 16.7531 16.7531 20.2729 20.2729 20.3323 20.3323 23.4207 23.4207 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 ( 1133 PWs) bands (ev): -91.6816 -91.6816 -9.0809 -9.0809 1.4610 1.4610 4.7525 4.7525 5.1083 5.1083 16.5908 16.5908 19.9639 19.9639 20.8939 20.8939 23.2562 23.2562 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 ( 1138 PWs) bands (ev): -91.6815 -91.6815 -8.8526 -8.8526 1.3622 1.3622 3.9145 3.9145 5.2540 5.2540 16.7220 16.7220 20.0272 20.0272 21.2524 21.2524 22.5969 22.5969 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 ( 1135 PWs) bands (ev): -91.6815 -91.6815 -8.8860 -8.8860 1.8491 1.8491 3.0722 3.0722 5.6308 5.6308 16.8823 16.8823 20.3137 20.3137 21.1056 21.1056 21.6796 21.6796 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 ( 1139 PWs) bands (ev): -91.6817 -91.6817 -9.1542 -9.1542 2.0387 2.0387 3.3084 3.3084 6.1597 6.1597 16.9319 16.9319 19.9603 19.9603 20.7107 20.7107 21.1787 21.1787 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 ( 1134 PWs) bands (ev): -91.6820 -91.6820 -9.5349 -9.5349 1.7159 1.7159 4.7329 4.7329 6.6934 6.6934 16.4630 16.4630 19.5547 19.5547 19.9142 19.9142 21.5630 21.5630 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 ( 1138 PWs) bands (ev): -91.6823 -91.6823 -9.8991 -9.8991 1.6809 1.6809 6.1860 6.1860 7.0259 7.0259 15.5236 15.5236 19.5602 19.5602 19.7303 19.7303 21.8143 21.8143 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 ( 1143 PWs) bands (ev): -91.6822 -91.6822 -9.7586 -9.7586 1.0850 1.0850 6.9443 6.9443 6.9687 6.9687 14.8137 14.8137 19.3021 19.3021 19.3042 19.3042 22.1726 22.1726 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 ( 1138 PWs) bands (ev): -91.6822 -91.6822 -9.7641 -9.7641 1.3809 1.3809 6.4731 6.4731 6.6743 6.6743 15.4930 15.4930 19.0798 19.0798 19.8967 19.8967 21.9742 21.9742 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 ( 1133 PWs) bands (ev): -91.6820 -91.6820 -9.6322 -9.6322 1.8308 1.8308 5.3826 5.3826 6.1304 6.1304 16.7957 16.7957 18.7431 18.7431 21.0240 21.0240 21.5490 21.5490 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 ( 1129 PWs) bands (ev): -91.6818 -91.6818 -9.3840 -9.3840 1.9747 1.9747 4.6530 4.6530 5.5522 5.5522 17.1326 17.1326 19.3525 19.3525 20.9707 20.9707 22.2806 22.2806 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 ( 1133 PWs) bands (ev): -91.6816 -91.6816 -9.0809 -9.0809 1.4610 1.4610 4.7525 4.7525 5.1083 5.1083 16.5908 16.5908 19.9639 19.9639 20.8939 20.8939 23.2562 23.2562 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 ( 1138 PWs) bands (ev): -91.6815 -91.6815 -8.8284 -8.8284 0.9514 0.9514 4.8836 4.8836 4.9022 4.9022 16.2098 16.2098 19.6563 19.6563 21.4609 21.4609 23.6512 23.6512 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 ( 1134 PWs) bands (ev): -91.6814 -91.6814 -8.7395 -8.7395 0.9152 0.9152 4.5406 4.5406 4.9444 4.9444 16.3330 16.3330 19.7239 19.7239 21.5635 21.5635 23.4029 23.4029 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 ( 1138 PWs) bands (ev): -91.6815 -91.6815 -8.8526 -8.8526 1.3622 1.3622 3.9145 3.9145 5.2540 5.2540 16.7220 16.7220 20.0272 20.0272 21.2524 21.2524 22.5969 22.5969 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 ( 1140 PWs) bands (ev): -91.6816 -91.6816 -9.1028 -9.1028 1.6862 1.6862 3.8743 3.8743 5.7652 5.7652 16.9773 16.9773 19.5237 19.5237 21.3727 21.3727 21.4642 21.4642 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 ( 1135 PWs) bands (ev): -91.6819 -91.6819 -9.3871 -9.3871 1.3810 1.3810 4.9579 4.9579 6.3560 6.3560 16.5053 16.5053 19.0038 19.0038 20.3020 20.3020 21.8153 21.8153 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 ( 1149 PWs) bands (ev): -91.6821 -91.6821 -9.6232 -9.6232 1.0891 1.0891 6.2779 6.2779 6.8268 6.8268 15.3740 15.3740 19.1705 19.1705 19.4714 19.4714 22.1150 22.1150 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 ( 1153 PWs) bands (ev): -91.6837 -91.6837 -11.2926 -11.2926 5.5638 5.5638 6.8253 6.8253 7.0114 7.0114 15.2701 15.2701 21.6477 21.6477 22.6355 22.6355 23.0638 23.0638 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 ( 1147 PWs) bands (ev): -91.6838 -91.6838 -11.4159 -11.4159 5.8923 5.8923 6.7871 6.7871 7.3286 7.3286 14.8999 14.8999 22.6347 22.6347 22.7718 22.7718 22.8431 22.8431 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 ( 1134 PWs) bands (ev): -91.6833 -91.6833 -10.9417 -10.9417 4.7038 4.7038 6.1667 6.1667 7.0072 7.0072 16.0479 16.0479 20.4883 20.4883 21.8035 21.8035 22.4519 22.4519 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 ( 1134 PWs) bands (ev): -91.6827 -91.6827 -10.4277 -10.4277 3.4227 3.4227 5.6672 5.6672 6.9002 6.9002 16.5660 16.5660 19.6074 19.6074 21.0917 21.0917 21.6535 21.6535 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 ( 1136 PWs) bands (ev): -91.6822 -91.6822 -9.8814 -9.8814 2.1671 2.1671 5.4241 5.4241 6.6844 6.6844 16.5086 16.5086 19.1097 19.1097 20.6511 20.6511 21.4642 21.4642 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 ( 1134 PWs) bands (ev): -91.6819 -91.6819 -9.5098 -9.5098 1.3898 1.3898 5.3399 5.3399 6.5100 6.5100 16.3085 16.3085 18.9607 18.9607 20.1020 20.1020 21.8486 21.8486 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 ( 1131 PWs) bands (ev): -91.6831 -91.6831 -10.8090 -10.8090 3.9688 3.9688 6.6705 6.6705 6.9156 6.9156 15.8335 15.8335 20.4092 20.4092 21.5665 21.5665 21.8981 21.8981 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 ( 1137 PWs) bands (ev): -91.6833 -91.6833 -10.9908 -10.9908 4.5035 4.5035 6.4255 6.4255 7.3234 7.3234 15.6031 15.6031 21.2816 21.2816 21.6468 21.6468 21.7546 21.7546 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 ( 1134 PWs) bands (ev): -91.6833 -91.6833 -10.9417 -10.9417 4.7038 4.7038 6.1667 6.1667 7.0072 7.0072 16.0479 16.0479 20.4883 20.4883 21.8035 21.8035 22.4519 22.4519 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 ( 1128 PWs) bands (ev): -91.6830 -91.6830 -10.6691 -10.6691 4.2377 4.2377 6.1963 6.1963 6.2411 6.2411 16.8241 16.8241 19.4813 19.4813 21.7552 21.7552 22.7965 22.7965 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 ( 1134 PWs) bands (ev): -91.6825 -91.6825 -10.2224 -10.2224 3.3899 3.3899 5.4217 5.4217 6.1800 6.1800 17.4836 17.4836 18.8836 18.8836 21.0085 21.0085 22.5550 22.5550 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 ( 1135 PWs) bands (ev): -91.6821 -91.6821 -9.7084 -9.7084 2.4624 2.4624 4.8007 4.8007 5.9862 5.9862 17.6141 17.6141 18.7634 18.7634 20.7577 20.7577 21.9917 21.9917 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 ( 1134 PWs) bands (ev): -91.6818 -91.6818 -9.3024 -9.3024 1.7959 1.7959 4.3144 4.3144 5.8860 5.8860 17.3945 17.3945 18.8597 18.8597 20.9688 20.9688 21.5296 21.5296 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 ( 1132 PWs) bands (ev): -91.6817 -91.6817 -9.1972 -9.1972 1.6943 1.6943 3.9814 3.9814 6.0252 6.0252 17.2538 17.2538 19.0774 19.0774 20.6872 20.6872 21.5013 21.5013 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 ( 1136 PWs) bands (ev): -91.6819 -91.6819 -9.4511 -9.4511 2.1895 2.1895 3.9570 3.9570 6.3487 6.3487 17.2915 17.2915 19.1851 19.1851 20.6063 20.6063 21.2379 21.2379 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 ( 1131 PWs) bands (ev): -91.6823 -91.6823 -9.9269 -9.9269 2.8762 2.8762 4.5223 4.5223 6.7031 6.7031 17.1935 17.1935 19.2382 19.2382 20.6231 20.6231 21.3285 21.3285 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 ( 1134 PWs) bands (ev): -91.6827 -91.6827 -10.4277 -10.4277 3.4227 3.4227 5.6672 5.6672 6.9002 6.9002 16.5660 16.5660 19.6074 19.6074 21.0917 21.0917 21.6535 21.6535 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 ( 1134 PWs) bands (ev): -91.6826 -91.6826 -10.2363 -10.2363 2.4492 2.4492 6.6138 6.6138 6.7133 6.7133 15.7819 15.7819 19.5076 19.5076 20.7549 20.7549 21.5609 21.5609 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 ( 1130 PWs) bands (ev): -91.6827 -91.6827 -10.4318 -10.4318 2.9436 2.9436 6.2318 6.2318 7.2102 7.2102 15.7617 15.7617 20.1843 20.1843 20.6491 20.6491 21.4080 21.4080 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 ( 1134 PWs) bands (ev): -91.6827 -91.6827 -10.4277 -10.4277 3.4227 3.4227 5.6672 5.6672 6.9002 6.9002 16.5660 16.5660 19.6074 19.6074 21.0917 21.0917 21.6535 21.6535 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 ( 1134 PWs) bands (ev): -91.6825 -91.6825 -10.2224 -10.2224 3.3899 3.3899 5.4217 5.4217 6.1800 6.1800 17.4836 17.4836 18.8836 18.8836 21.0085 21.0085 22.5550 22.5550 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 ( 1132 PWs) bands (ev): -91.6822 -91.6822 -9.8548 -9.8548 2.7611 2.7611 5.3628 5.3628 5.5642 5.5642 17.3155 17.3155 19.2785 19.2785 20.8181 20.8181 22.9528 22.9528 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 ( 1139 PWs) bands (ev): -91.6819 -91.6819 -9.4146 -9.4146 2.0760 2.0760 4.7942 4.7942 5.3706 5.3706 17.1243 17.1243 19.9103 19.9103 20.3212 20.3212 22.8143 22.8143 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 ( 1137 PWs) bands (ev): -91.6816 -91.6816 -9.0480 -9.0480 1.7055 1.7055 4.0440 4.0440 5.2784 5.2784 17.2369 17.2369 19.8703 19.8703 20.7059 20.7059 22.1941 22.1941 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 ( 1135 PWs) bands (ev): -91.6815 -91.6815 -8.9144 -8.9144 1.8812 1.8812 3.2168 3.2168 5.4623 5.4623 17.3768 17.3768 19.9250 19.9250 21.0952 21.0952 21.3754 21.3754 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 ( 1136 PWs) bands (ev): -91.6816 -91.6816 -9.0775 -9.0775 2.5228 2.5228 2.7072 2.7072 5.8681 5.8681 17.4810 17.4810 19.7619 19.7619 20.7765 20.7765 21.1182 21.1182 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 ( 1136 PWs) bands (ev): -91.6819 -91.6819 -9.4511 -9.4511 2.1895 2.1895 3.9570 3.9570 6.3487 6.3487 17.2915 17.2915 19.1851 19.1851 20.6063 20.6063 21.2379 21.2379 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 ( 1136 PWs) bands (ev): -91.6822 -91.6822 -9.8814 -9.8814 2.1671 2.1671 5.4241 5.4241 6.6844 6.6844 16.5086 16.5086 19.1097 19.1097 20.6511 20.6511 21.4642 21.4642 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 ( 1138 PWs) bands (ev): -91.6822 -91.6822 -9.7641 -9.7641 1.3809 1.3809 6.4731 6.4731 6.6743 6.6743 15.4930 15.4930 19.0798 19.0798 19.8967 19.8967 21.9742 21.9742 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 ( 1138 PWs) bands (ev): -91.6823 -91.6823 -9.8991 -9.8991 1.6809 1.6809 6.1860 6.1860 7.0259 7.0259 15.5236 15.5236 19.5602 19.5602 19.7303 19.7303 21.8143 21.8143 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 ( 1136 PWs) bands (ev): -91.6822 -91.6822 -9.8814 -9.8814 2.1671 2.1671 5.4241 5.4241 6.6844 6.6844 16.5086 16.5086 19.1097 19.1097 20.6511 20.6511 21.4642 21.4642 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 ( 1135 PWs) bands (ev): -91.6821 -91.6821 -9.7084 -9.7084 2.4624 2.4624 4.8007 4.8007 5.9862 5.9862 17.6141 17.6141 18.7634 18.7634 20.7577 20.7577 21.9917 21.9917 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 ( 1139 PWs) bands (ev): -91.6819 -91.6819 -9.4146 -9.4146 2.0760 2.0760 4.7942 4.7942 5.3706 5.3706 17.1243 17.1243 19.9103 19.9103 20.3212 20.3212 22.8143 22.8143 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 ( 1133 PWs) bands (ev): -91.6816 -91.6816 -9.0809 -9.0809 1.4610 1.4610 4.7525 4.7525 5.1083 5.1083 16.5908 16.5908 19.9639 19.9639 20.8939 20.8939 23.2562 23.2562 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 ( 1133 PWs) bands (ev): -91.6815 -91.6815 -8.8283 -8.8283 1.1661 1.1661 4.4435 4.4435 4.9194 4.9194 16.6380 16.6380 19.9029 19.9029 21.2619 21.2619 22.8546 22.8546 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 ( 1134 PWs) bands (ev): -91.6814 -91.6814 -8.7662 -8.7662 1.3876 1.3876 3.7410 3.7410 5.0409 5.0409 17.0349 17.0349 20.1376 20.1376 21.3131 21.3131 21.9817 21.9817 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 ( 1135 PWs) bands (ev): -91.6815 -91.6815 -8.9144 -8.9144 1.8812 1.8812 3.2168 3.2168 5.4623 5.4623 17.3768 17.3768 19.9250 19.9250 21.0952 21.0952 21.3754 21.3754 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 ( 1132 PWs) bands (ev): -91.6817 -91.6817 -9.1972 -9.1972 1.6943 1.6943 3.9814 3.9814 6.0252 6.0252 17.2538 17.2538 19.0774 19.0774 20.6872 20.6872 21.5013 21.5013 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 ( 1134 PWs) bands (ev): -91.6819 -91.6819 -9.5098 -9.5098 1.3898 1.3898 5.3399 5.3399 6.5100 6.5100 16.3085 16.3085 18.9607 18.9607 20.1020 20.1020 21.8486 21.8486 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 ( 1149 PWs) bands (ev): -91.6821 -91.6821 -9.6232 -9.6232 1.0891 1.0891 6.2779 6.2779 6.8268 6.8268 15.3740 15.3740 19.1705 19.1705 19.4714 19.4714 22.1150 22.1150 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 ( 1134 PWs) bands (ev): -91.6819 -91.6819 -9.5098 -9.5098 1.3898 1.3898 5.3399 5.3399 6.5100 6.5100 16.3085 16.3085 18.9607 18.9607 20.1020 20.1020 21.8486 21.8486 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 ( 1134 PWs) bands (ev): -91.6818 -91.6818 -9.3024 -9.3024 1.7959 1.7959 4.3144 4.3144 5.8860 5.8860 17.3945 17.3945 18.8597 18.8597 20.9688 20.9688 21.5296 21.5296 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 ( 1137 PWs) bands (ev): -91.6816 -91.6816 -9.0480 -9.0480 1.7055 1.7055 4.0440 4.0440 5.2784 5.2784 17.2369 17.2369 19.8703 19.8703 20.7059 20.7059 22.1941 22.1941 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 ( 1133 PWs) bands (ev): -91.6815 -91.6815 -8.8283 -8.8283 1.1661 1.1661 4.4435 4.4435 4.9194 4.9194 16.6380 16.6380 19.9029 19.9029 21.2619 21.2619 22.8546 22.8546 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 ( 1134 PWs) bands (ev): -91.6814 -91.6814 -8.7395 -8.7395 0.9152 0.9152 4.5406 4.5406 4.9444 4.9444 16.3330 16.3330 19.7239 19.7239 21.5635 21.5635 23.4029 23.4029 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 ( 1137 PWs) bands (ev): -91.6824 -91.6824 -10.1320 -10.1320 2.8945 2.8945 5.8672 5.8672 6.0744 6.0744 17.0906 17.0906 18.8771 18.8771 21.2064 21.2064 21.9363 21.9363 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 ( 1134 PWs) bands (ev): -91.6827 -91.6827 -10.4277 -10.4277 3.4227 3.4227 5.6672 5.6672 6.9002 6.9002 16.5660 16.5660 19.6074 19.6074 21.0917 21.0917 21.6535 21.6535 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 ( 1133 PWs) bands (ev): -91.6828 -91.6828 -10.5328 -10.5328 3.7310 3.7310 5.4058 5.4058 7.2839 7.2839 16.3124 16.3124 20.4244 20.4244 20.9738 20.9738 21.0498 21.0498 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 ( 1135 PWs) bands (ev): -91.6821 -91.6821 -9.7084 -9.7084 2.4624 2.4624 4.8007 4.8007 5.9862 5.9862 17.6141 17.6141 18.7634 18.7634 20.7577 20.7577 21.9917 21.9917 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 ( 1137 PWs) bands (ev): -91.6818 -91.6818 -9.2731 -9.2731 2.1998 2.1998 3.7977 3.7977 5.6892 5.6892 18.1409 18.1409 18.8731 18.8731 20.4671 20.4671 21.7643 21.7643 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 ( 1135 PWs) bands (ev): -91.6816 -91.6816 -8.9877 -8.9877 2.0925 2.0925 3.1924 3.1924 5.4279 5.4279 18.4623 18.4623 18.8453 18.8453 20.8122 20.8122 21.3321 21.3321 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 ( 1133 PWs) bands (ev): -91.6820 -91.6820 -9.6322 -9.6322 1.8308 1.8308 5.3826 5.3826 6.1304 6.1304 16.7957 16.7957 18.7431 18.7431 21.0240 21.0240 21.5490 21.5490 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 ( 1136 PWs) bands (ev): -91.6822 -91.6822 -9.8814 -9.8814 2.1671 2.1671 5.4241 5.4241 6.6844 6.6844 16.5086 16.5086 19.1097 19.1097 20.6511 20.6511 21.4642 21.4642 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 ( 1135 PWs) bands (ev): -91.6823 -91.6823 -9.9882 -9.9882 2.6658 2.6658 4.8235 4.8235 7.0429 7.0429 16.5509 16.5509 19.9455 19.9455 20.2749 20.2749 21.0419 21.0419 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 ( 1131 PWs) bands (ev): -91.6823 -91.6823 -9.9269 -9.9269 2.8762 2.8762 4.5223 4.5223 6.7031 6.7031 17.1935 17.1935 19.2382 19.2382 20.6231 20.6231 21.3285 21.3285 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 ( 1135 PWs) bands (ev): -91.6821 -91.6821 -9.7084 -9.7084 2.4624 2.4624 4.8007 4.8007 5.9862 5.9862 17.6141 17.6141 18.7634 18.7634 20.7577 20.7577 21.9917 21.9917 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 ( 1129 PWs) bands (ev): -91.6818 -91.6818 -9.3840 -9.3840 1.9747 1.9747 4.6530 4.6530 5.5522 5.5522 17.1326 17.1326 19.3525 19.3525 20.9707 20.9707 22.2806 22.2806 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 ( 1137 PWs) bands (ev): -91.6816 -91.6816 -9.0480 -9.0480 1.7055 1.7055 4.0440 4.0440 5.2784 5.2784 17.2369 17.2369 19.8703 19.8703 20.7059 20.7059 22.1941 22.1941 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 ( 1138 PWs) bands (ev): -91.6814 -91.6814 -8.8219 -8.8219 1.7850 1.7850 3.3991 3.3991 4.9789 4.9789 17.8654 17.8654 20.3176 20.3176 20.3886 20.3886 21.5021 21.5021 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 ( 1139 PWs) bands (ev): -91.6814 -91.6814 -8.8002 -8.8002 2.2693 2.2693 2.7135 2.7135 5.0323 5.0323 18.4723 18.4723 19.6976 19.6976 20.8785 20.8785 20.8959 20.8959 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 ( 1135 PWs) bands (ev): -91.6816 -91.6816 -8.9877 -8.9877 2.0925 2.0925 3.1924 3.1924 5.4279 5.4279 18.4623 18.4623 18.8453 18.8453 20.8122 20.8122 21.3321 21.3321 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 ( 1134 PWs) bands (ev): -91.6818 -91.6818 -9.3024 -9.3024 1.7959 1.7959 4.3144 4.3144 5.8860 5.8860 17.3945 17.3945 18.8597 18.8597 20.9688 20.9688 21.5296 21.5296 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 ( 1135 PWs) bands (ev): -91.6819 -91.6819 -9.3871 -9.3871 1.3810 1.3810 4.9579 4.9579 6.3560 6.3560 16.5053 16.5053 19.0038 19.0038 20.3020 20.3020 21.8153 21.8153 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 ( 1134 PWs) bands (ev): -91.6819 -91.6819 -9.5098 -9.5098 1.3898 1.3898 5.3399 5.3399 6.5100 6.5100 16.3085 16.3085 18.9607 18.9607 20.1020 20.1020 21.8486 21.8486 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 ( 1134 PWs) bands (ev): -91.6820 -91.6820 -9.5349 -9.5349 1.7159 1.7159 4.7329 4.7329 6.6934 6.6934 16.4630 16.4630 19.5547 19.5547 19.9142 19.9142 21.5630 21.5630 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 ( 1136 PWs) bands (ev): -91.6819 -91.6819 -9.4511 -9.4511 2.1895 2.1895 3.9570 3.9570 6.3487 6.3487 17.2915 17.2915 19.1851 19.1851 20.6063 20.6063 21.2379 21.2379 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 ( 1137 PWs) bands (ev): -91.6818 -91.6818 -9.2731 -9.2731 2.1998 2.1998 3.7977 3.7977 5.6892 5.6892 18.1409 18.1409 18.8731 18.8731 20.4671 20.4671 21.7643 21.7643 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 ( 1137 PWs) bands (ev): -91.6816 -91.6816 -9.0480 -9.0480 1.7055 1.7055 4.0440 4.0440 5.2784 5.2784 17.2369 17.2369 19.8703 19.8703 20.7059 20.7059 22.1941 22.1941 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 ( 1138 PWs) bands (ev): -91.6815 -91.6815 -8.8526 -8.8526 1.3622 1.3622 3.9145 3.9145 5.2540 5.2540 16.7220 16.7220 20.0272 20.0272 21.2524 21.2524 22.5969 22.5969 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 ( 1134 PWs) bands (ev): -91.6814 -91.6814 -8.7662 -8.7662 1.3876 1.3876 3.7410 3.7410 5.0409 5.0409 17.0349 17.0349 20.1376 20.1376 21.3131 21.3131 21.9817 21.9817 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 ( 1138 PWs) bands (ev): -91.6814 -91.6814 -8.8219 -8.8219 1.7850 1.7850 3.3991 3.3991 4.9789 4.9789 17.8654 17.8654 20.3176 20.3176 20.3886 20.3886 21.5021 21.5021 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 ( 1135 PWs) bands (ev): -91.6816 -91.6816 -8.9877 -8.9877 2.0925 2.0925 3.1924 3.1924 5.4279 5.4279 18.4623 18.4623 18.8453 18.8453 20.8122 20.8122 21.3321 21.3321 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 ( 1132 PWs) bands (ev): -91.6817 -91.6817 -9.1972 -9.1972 1.6943 1.6943 3.9814 3.9814 6.0252 6.0252 17.2538 17.2538 19.0774 19.0774 20.6872 20.6872 21.5013 21.5013 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 ( 1140 PWs) bands (ev): -91.6816 -91.6816 -9.1028 -9.1028 1.6862 1.6862 3.8743 3.8743 5.7652 5.7652 16.9773 16.9773 19.5237 19.5237 21.3727 21.3727 21.4642 21.4642 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 ( 1134 PWs) bands (ev): -91.6818 -91.6818 -9.3024 -9.3024 1.7959 1.7959 4.3144 4.3144 5.8860 5.8860 17.3945 17.3945 18.8597 18.8597 20.9688 20.9688 21.5296 21.5296 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 ( 1136 PWs) bands (ev): -91.6819 -91.6819 -9.4511 -9.4511 2.1895 2.1895 3.9570 3.9570 6.3487 6.3487 17.2915 17.2915 19.1851 19.1851 20.6063 20.6063 21.2379 21.2379 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 ( 1129 PWs) bands (ev): -91.6819 -91.6819 -9.5057 -9.5057 2.5535 2.5535 3.5136 3.5136 6.6371 6.6371 16.9291 16.9291 20.1618 20.1618 20.4338 20.4338 20.6312 20.6312 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 ( 1135 PWs) bands (ev): -91.6815 -91.6815 -8.9144 -8.9144 1.8812 1.8812 3.2168 3.2168 5.4623 5.4623 17.3768 17.3768 19.9250 19.9250 21.0952 21.0952 21.3754 21.3754 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 ( 1139 PWs) bands (ev): -91.6814 -91.6814 -8.8002 -8.8002 2.2693 2.2693 2.7135 2.7135 5.0323 5.0323 18.4723 18.4723 19.6976 19.6976 20.8785 20.8785 20.8959 20.8959 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 ( 1139 PWs) bands (ev): -91.6817 -91.6817 -9.1542 -9.1542 2.0387 2.0387 3.3084 3.3084 6.1597 6.1597 16.9319 16.9319 19.9603 19.9603 20.7107 20.7107 21.1787 21.1787 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 ( 1132 PWs) bands (ev): -91.6817 -91.6817 -9.1972 -9.1972 1.6943 1.6943 3.9814 3.9814 6.0252 6.0252 17.2538 17.2538 19.0774 19.0774 20.6872 20.6872 21.5013 21.5013 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 ( 1136 PWs) bands (ev): -91.6816 -91.6816 -9.0775 -9.0775 2.5228 2.5228 2.7072 2.7072 5.8681 5.8681 17.4810 17.4810 19.7619 19.7619 20.7765 20.7765 21.1182 21.1182 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 ( 1135 PWs) bands (ev): -91.6816 -91.6816 -8.9877 -8.9877 2.0925 2.0925 3.1924 3.1924 5.4279 5.4279 18.4623 18.4623 18.8453 18.8453 20.8122 20.8122 21.3321 21.3321 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 ( 1135 PWs) bands (ev): -91.6815 -91.6815 -8.9144 -8.9144 1.8812 1.8812 3.2168 3.2168 5.4623 5.4623 17.3768 17.3768 19.9250 19.9250 21.0952 21.0952 21.3754 21.3754 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 ( 1135 PWs) bands (ev): -91.6815 -91.6815 -8.8860 -8.8860 1.8491 1.8491 3.0722 3.0722 5.6308 5.6308 16.8823 16.8823 20.3137 20.3137 21.1056 21.1056 21.6796 21.6796 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 9.9252 ev ! total energy = -62.03504618 Ry Harris-Foulkes estimate = -62.03504618 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.27968691 Ry hartree contribution = 12.02919446 Ry xc contribution = -13.25704763 Ry ewald contribution = -40.52750610 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BeO.save init_run : 0.83s CPU 0.90s WALL ( 1 calls) electrons : 26.02s CPU 27.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.07s CPU 24.07s WALL ( 11 calls) sum_band : 2.84s CPU 2.91s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.04s WALL ( 12 calls) newd : 0.06s CPU 0.04s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 3358 calls) cegterg : 22.71s CPU 23.34s WALL ( 1606 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.21s WALL ( 1606 calls) addusdens : 0.03s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 12.15s CPU 12.66s WALL ( 6088 calls) s_psi : 0.19s CPU 0.16s WALL ( 6088 calls) g_psi : 0.02s CPU 0.02s WALL ( 4336 calls) cdiaghg : 9.22s CPU 9.31s WALL ( 5942 calls) cegterg:over : 0.48s CPU 0.52s WALL ( 4336 calls) cegterg:upda : 0.43s CPU 0.41s WALL ( 4336 calls) cegterg:last : 0.14s CPU 0.19s WALL ( 1606 calls) cdiaghg:chol : 0.55s CPU 0.56s WALL ( 5942 calls) cdiaghg:inve : 0.17s CPU 0.13s WALL ( 5942 calls) cdiaghg:para : 0.78s CPU 0.73s WALL ( 11884 calls) Called by h_psi: h_psi:vloc : 11.58s CPU 12.09s WALL ( 6088 calls) h_psi:vnl : 0.55s CPU 0.55s WALL ( 6088 calls) add_vuspsi : 0.22s CPU 0.20s WALL ( 6088 calls) General routines calbec : 0.40s CPU 0.45s WALL ( 7694 calls) fft : 0.08s CPU 0.08s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 12.68s CPU 13.12s WALL ( 365544 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 6.82s CPU 7.02s WALL ( 365992 calls) PWSCF : 29.00s CPU 32.58s WALL This run was terminated on: 14:24:17 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=