Program PWSCF v.5.4.0 starts on 10Feb2017 at 22: 7:14 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 69 39 11 2551 1075 178 Max 70 40 12 2556 1107 184 Sum 2515 1421 431 91941 39253 6561 bravais-lattice index = 14 lattice parameter (alat) = 10.8341 a.u. unit-cell volume = 930.6253 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 10.834065 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.220150 celldm(5)= -0.220150 celldm(6)= -0.559699 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.559699 0.828696 0.000000 ) a(3) = ( -0.220150 -0.414348 0.883091 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.675398 0.566193 ) b(2) = ( 0.000000 1.206715 0.566193 ) b(3) = ( 0.000000 0.000000 1.132386 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 2 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 88 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2264772), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4529545), wk = 0.0111111 k( 4) = ( 0.0000000 0.2011192 0.0943655), wk = 0.0111111 k( 5) = ( 0.0000000 0.2011192 0.3208428), wk = 0.0111111 k( 6) = ( 0.0000000 0.2011192 0.5473200), wk = 0.0111111 k( 7) = ( 0.0000000 0.2011192 -0.3585890), wk = 0.0111111 k( 8) = ( 0.0000000 0.2011192 -0.1321117), wk = 0.0111111 k( 9) = ( 0.0000000 0.4022385 0.1887310), wk = 0.0111111 k( 10) = ( 0.0000000 0.4022385 0.4152083), wk = 0.0111111 k( 11) = ( 0.0000000 0.4022385 0.6416855), wk = 0.0111111 k( 12) = ( 0.0000000 0.4022385 -0.2642234), wk = 0.0111111 k( 13) = ( 0.0000000 0.4022385 -0.0377462), wk = 0.0111111 k( 14) = ( 0.0000000 -0.6033577 -0.2830965), wk = 0.0055556 k( 15) = ( 0.0000000 -0.6033577 -0.0566193), wk = 0.0111111 k( 16) = ( 0.0000000 -0.6033577 0.1698579), wk = 0.0111111 k( 17) = ( 0.1666667 0.1125663 0.0943655), wk = 0.0111111 k( 18) = ( 0.1666667 0.1125663 0.3208428), wk = 0.0111111 k( 19) = ( 0.1666667 0.1125663 0.5473200), wk = 0.0111111 k( 20) = ( 0.1666667 0.1125663 -0.3585890), wk = 0.0111111 k( 21) = ( 0.1666667 0.1125663 -0.1321117), wk = 0.0111111 k( 22) = ( 0.1666667 0.3136855 0.1887310), wk = 0.0111111 k( 23) = ( 0.1666667 0.3136855 0.4152083), wk = 0.0111111 k( 24) = ( 0.1666667 0.3136855 0.6416855), wk = 0.0111111 k( 25) = ( 0.1666667 0.3136855 -0.2642234), wk = 0.0111111 k( 26) = ( 0.1666667 0.3136855 -0.0377462), wk = 0.0111111 k( 27) = ( 0.1666667 0.5148048 0.2830965), wk = 0.0111111 k( 28) = ( 0.1666667 0.5148048 0.5095738), wk = 0.0111111 k( 29) = ( 0.1666667 0.5148048 0.7360510), wk = 0.0111111 k( 30) = ( 0.1666667 0.5148048 -0.1698579), wk = 0.0111111 k( 31) = ( 0.1666667 0.5148048 0.0566193), wk = 0.0111111 k( 32) = ( 0.1666667 -0.4907914 -0.1887310), wk = 0.0111111 k( 33) = ( 0.1666667 -0.4907914 0.0377462), wk = 0.0111111 k( 34) = ( 0.1666667 -0.4907914 0.2642234), wk = 0.0111111 k( 35) = ( 0.1666667 -0.4907914 -0.6416855), wk = 0.0111111 k( 36) = ( 0.1666667 -0.4907914 -0.4152083), wk = 0.0111111 k( 37) = ( 0.1666667 -0.2896722 -0.0943655), wk = 0.0111111 k( 38) = ( 0.1666667 -0.2896722 0.1321117), wk = 0.0111111 k( 39) = ( 0.1666667 -0.2896722 0.3585890), wk = 0.0111111 k( 40) = ( 0.1666667 -0.2896722 -0.5473200), wk = 0.0111111 k( 41) = ( 0.1666667 -0.2896722 -0.3208428), wk = 0.0111111 k( 42) = ( 0.1666667 -0.0885529 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.0885529 0.2264772), wk = 0.0222222 k( 44) = ( 0.1666667 -0.0885529 0.4529545), wk = 0.0222222 k( 45) = ( 0.3333333 0.2251326 0.1887310), wk = 0.0111111 k( 46) = ( 0.3333333 0.2251326 0.4152083), wk = 0.0111111 k( 47) = ( 0.3333333 0.2251326 0.6416855), wk = 0.0111111 k( 48) = ( 0.3333333 0.2251326 -0.2642234), wk = 0.0111111 k( 49) = ( 0.3333333 0.2251326 -0.0377462), wk = 0.0111111 k( 50) = ( 0.3333333 0.4262518 0.2830965), wk = 0.0111111 k( 51) = ( 0.3333333 0.4262518 0.5095738), wk = 0.0111111 k( 52) = ( 0.3333333 0.4262518 0.7360510), wk = 0.0111111 k( 53) = ( 0.3333333 0.4262518 -0.1698579), wk = 0.0111111 k( 54) = ( 0.3333333 0.4262518 0.0566193), wk = 0.0111111 k( 55) = ( 0.3333333 0.6273711 0.3774621), wk = 0.0111111 k( 56) = ( 0.3333333 0.6273711 0.6039393), wk = 0.0111111 k( 57) = ( 0.3333333 0.6273711 0.8304165), wk = 0.0111111 k( 58) = ( 0.3333333 0.6273711 -0.0754924), wk = 0.0111111 k( 59) = ( 0.3333333 0.6273711 0.1509848), wk = 0.0111111 k( 60) = ( 0.3333333 -0.3782251 -0.0943655), wk = 0.0111111 k( 61) = ( 0.3333333 -0.3782251 0.1321117), wk = 0.0111111 k( 62) = ( 0.3333333 -0.3782251 0.3585890), wk = 0.0111111 k( 63) = ( 0.3333333 -0.3782251 -0.5473200), wk = 0.0111111 k( 64) = ( 0.3333333 -0.3782251 -0.3208428), wk = 0.0111111 k( 65) = ( 0.3333333 -0.1771059 -0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.1771059 0.2264772), wk = 0.0222222 k( 67) = ( 0.3333333 -0.1771059 0.4529545), wk = 0.0222222 k( 68) = ( 0.3333333 0.0240134 0.0943655), wk = 0.0111111 k( 69) = ( 0.3333333 0.0240134 0.3208428), wk = 0.0111111 k( 70) = ( 0.3333333 0.0240134 0.5473200), wk = 0.0111111 k( 71) = ( 0.3333333 0.0240134 -0.3585890), wk = 0.0111111 k( 72) = ( 0.3333333 0.0240134 -0.1321117), wk = 0.0111111 k( 73) = ( -0.5000000 -0.3376989 -0.2830965), wk = 0.0055556 k( 74) = ( -0.5000000 -0.3376989 -0.0566193), wk = 0.0111111 k( 75) = ( -0.5000000 -0.3376989 0.1698579), wk = 0.0111111 k( 76) = ( -0.5000000 -0.1365796 -0.1887310), wk = 0.0111111 k( 77) = ( -0.5000000 -0.1365796 0.0377462), wk = 0.0111111 k( 78) = ( -0.5000000 -0.1365796 0.2642234), wk = 0.0111111 k( 79) = ( -0.5000000 -0.1365796 -0.6416855), wk = 0.0111111 k( 80) = ( -0.5000000 -0.1365796 -0.4152083), wk = 0.0111111 k( 81) = ( -0.5000000 0.0645396 -0.0943655), wk = 0.0111111 k( 82) = ( -0.5000000 0.0645396 0.1321117), wk = 0.0111111 k( 83) = ( -0.5000000 0.0645396 0.3585890), wk = 0.0111111 k( 84) = ( -0.5000000 0.0645396 -0.5473200), wk = 0.0111111 k( 85) = ( -0.5000000 0.0645396 -0.3208428), wk = 0.0111111 k( 86) = ( -0.5000000 -0.9410566 -0.5661931), wk = 0.0055556 k( 87) = ( -0.5000000 -0.9410566 -0.3397159), wk = 0.0111111 k( 88) = ( -0.5000000 -0.9410566 -0.1132386), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0111111 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0111111 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0111111 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0111111 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 18) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0111111 k( 19) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0111111 k( 20) = ( 0.1666667 -0.0000000 -0.4000000), wk = 0.0111111 k( 21) = ( 0.1666667 -0.0000000 -0.2000000), wk = 0.0111111 k( 22) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 24) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 25) = ( 0.1666667 0.1666667 -0.4000000), wk = 0.0111111 k( 26) = ( 0.1666667 0.1666667 -0.2000000), wk = 0.0111111 k( 27) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 28) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0111111 k( 29) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0111111 k( 30) = ( 0.1666667 0.3333333 -0.4000000), wk = 0.0111111 k( 31) = ( 0.1666667 0.3333333 -0.2000000), wk = 0.0111111 k( 32) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 33) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0111111 k( 34) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0111111 k( 35) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0111111 k( 37) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0111111 k( 39) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0111111 k( 40) = ( 0.1666667 -0.3333333 -0.4000000), wk = 0.0111111 k( 41) = ( 0.1666667 -0.3333333 -0.2000000), wk = 0.0111111 k( 42) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 44) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 46) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0111111 k( 48) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0111111 k( 49) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0111111 k( 50) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 51) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0111111 k( 53) = ( 0.3333333 0.1666667 -0.4000000), wk = 0.0111111 k( 54) = ( 0.3333333 0.1666667 -0.2000000), wk = 0.0111111 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 57) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 58) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0111111 k( 59) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0111111 k( 60) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 61) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0111111 k( 62) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0111111 k( 63) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0111111 k( 64) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0111111 k( 65) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 67) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 68) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 69) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0111111 k( 70) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0111111 k( 71) = ( 0.3333333 -0.1666667 -0.4000000), wk = 0.0111111 k( 72) = ( 0.3333333 -0.1666667 -0.2000000), wk = 0.0111111 k( 73) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 74) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 75) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 76) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 77) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0111111 k( 78) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0111111 k( 79) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0111111 k( 80) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0111111 k( 81) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 82) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0111111 k( 83) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0111111 k( 84) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0111111 k( 85) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0111111 k( 86) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 87) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 88) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 91941 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 39253 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 278, 32) NL pseudopotentials 0.19 Mb ( 139, 88) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2555) G-vector shells 0.01 Mb ( 1137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 278, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.09 Mb ( 88, 2, 32) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99850, renormalised to 24.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.8 secs total energy = -41.65847616 Ry Harris-Foulkes estimate = -42.57161031 Ry estimated scf accuracy < 1.43671554 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.5 secs total energy = -41.92606660 Ry Harris-Foulkes estimate = -42.25232342 Ry estimated scf accuracy < 0.56087204 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -42.06927138 Ry Harris-Foulkes estimate = -42.07926735 Ry estimated scf accuracy < 0.02188902 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 4.0 total cpu time spent up to now is 40.0 secs total energy = -42.07386862 Ry Harris-Foulkes estimate = -42.07395791 Ry estimated scf accuracy < 0.00037725 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 5.6 total cpu time spent up to now is 52.8 secs total energy = -42.07400452 Ry Harris-Foulkes estimate = -42.07400866 Ry estimated scf accuracy < 0.00004727 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 60.7 secs total energy = -42.07401441 Ry Harris-Foulkes estimate = -42.07401487 Ry estimated scf accuracy < 0.00000442 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -42.07401522 Ry Harris-Foulkes estimate = -42.07401520 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-10, avg # of iterations = 2.7 total cpu time spent up to now is 76.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -14.4050 -14.4050 -9.4660 -9.4660 -9.4660 -9.4660 -7.5129 -7.5129 -6.2439 -6.2439 -6.2055 -6.2055 -4.8883 -4.8883 -4.3035 -4.3035 -4.3033 -4.3033 -3.9026 -3.9026 -1.9848 -1.9848 -1.9846 -1.9846 2.5462 2.5462 4.5300 4.5300 4.5308 4.5308 4.8375 4.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2265 ( 4899 PWs) bands (ev): -14.3888 -14.3887 -9.5969 -9.5969 -9.4610 -9.4610 -7.5361 -7.5361 -6.1895 -6.1895 -5.9821 -5.9819 -4.8869 -4.8868 -4.3544 -4.3544 -4.3373 -4.3371 -3.9050 -3.9048 -2.0804 -2.0802 -1.9847 -1.9847 2.7967 2.7970 4.6375 4.6377 4.7686 4.7691 5.2498 5.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4530 ( 4894 PWs) bands (ev): -14.3620 -14.3620 -9.7859 -9.7859 -9.4530 -9.4530 -7.5770 -7.5770 -6.1474 -6.1474 -5.5017 -5.5015 -4.8790 -4.8789 -4.5102 -4.5100 -4.4409 -4.4409 -3.9010 -3.9009 -2.1924 -2.1923 -1.9860 -1.9860 3.3050 3.3052 4.8598 4.8599 5.0469 5.0474 5.3691 5.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011 0.0944 ( 4919 PWs) bands (ev): -14.3880 -14.3880 -9.5077 -9.5077 -9.4948 -9.4948 -7.6375 -7.6375 -6.1600 -6.1600 -6.0936 -6.0936 -4.9466 -4.9466 -4.3443 -4.3441 -4.2814 -4.2813 -3.7407 -3.7406 -2.0428 -2.0426 -1.9866 -1.9866 2.6762 2.6763 4.6685 4.6690 4.7537 4.7537 4.9292 4.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011 0.3208 ( 4904 PWs) bands (ev): -14.3660 -14.3660 -9.6713 -9.6712 -9.4932 -9.4932 -7.6631 -7.6631 -6.1196 -6.1195 -5.7569 -5.7567 -4.9397 -4.9396 -4.4576 -4.4575 -4.2998 -4.2996 -3.7412 -3.7411 -2.1528 -2.1527 -1.9969 -1.9968 3.0408 3.0411 4.7637 4.7643 4.9406 4.9409 5.5121 5.5122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011 0.5473 ( 4891 PWs) bands (ev): -14.3495 -14.3495 -9.7822 -9.7822 -9.4888 -9.4888 -7.6898 -7.6898 -6.0933 -6.0933 -5.4085 -5.4085 -4.9977 -4.9976 -4.4671 -4.4669 -4.4436 -4.4435 -3.7368 -3.7367 -2.2004 -2.2003 -2.0137 -2.0137 3.3725 3.3726 4.9712 4.9714 5.0873 5.0875 5.1466 5.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.3586 ( 4900 PWs) bands (ev): -14.3618 -14.3618 -9.7001 -9.7001 -9.4921 -9.4921 -7.6694 -7.6694 -6.1131 -6.1131 -5.6821 -5.6819 -4.9436 -4.9435 -4.4732 -4.4731 -4.3186 -4.3185 -3.7403 -3.7402 -2.1669 -2.1668 -2.0010 -2.0009 3.1177 3.1180 4.7875 4.7881 4.9706 4.9709 5.5622 5.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2011-0.1321 ( 4917 PWs) bands (ev): -14.3855 -14.3855 -9.5248 -9.5248 -9.4974 -9.4974 -7.6394 -7.6394 -6.1526 -6.1526 -6.0616 -6.0615 -4.9448 -4.9448 -4.3614 -4.3613 -4.2749 -4.2749 -3.7414 -3.7413 -2.0604 -2.0603 -1.9845 -1.9845 2.7146 2.7147 4.6738 4.6743 4.7824 4.7825 4.9942 4.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.1887 ( 4898 PWs) bands (ev): -14.3536 -14.3536 -9.5886 -9.5886 -9.5497 -9.5497 -7.8396 -7.8396 -6.0773 -6.0773 -5.8411 -5.8410 -5.0338 -5.0337 -4.4302 -4.4300 -4.2267 -4.2266 -3.4146 -3.4145 -2.1589 -2.1587 -1.9880 -1.9880 2.9631 2.9633 4.4834 4.4837 4.9633 4.9634 5.3030 5.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.4152 ( 4905 PWs) bands (ev): -14.3395 -14.3395 -9.6740 -9.6740 -9.5619 -9.5619 -7.8589 -7.8589 -6.0430 -6.0430 -5.6103 -5.6101 -5.0543 -5.0542 -4.4774 -4.4773 -4.2622 -4.2620 -3.4114 -3.4114 -2.1897 -2.1895 -2.0317 -2.0315 3.2059 3.2060 4.4887 4.4889 4.9865 4.9867 5.5689 5.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022 0.6417 ( 4899 PWs) bands (ev): -14.3365 -14.3365 -9.6922 -9.6922 -9.5627 -9.5627 -7.8665 -7.8665 -6.0368 -6.0368 -5.5210 -5.5209 -5.1077 -5.1075 -4.4372 -4.4371 -4.3119 -4.3117 -3.4102 -3.4101 -2.1769 -2.1767 -2.0582 -2.0581 3.2588 3.2589 4.5293 4.5295 5.0737 5.0739 5.4386 5.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022-0.2642 ( 4909 PWs) bands (ev): -14.3489 -14.3489 -9.6154 -9.6153 -9.5574 -9.5574 -7.8425 -7.8425 -6.0640 -6.0640 -5.7864 -5.7863 -5.0151 -5.0151 -4.4704 -4.4703 -4.2176 -4.2175 -3.4142 -3.4141 -2.1839 -2.1837 -1.9898 -1.9897 3.0438 3.0439 4.4594 4.4598 4.9479 4.9480 5.4050 5.4052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4022-0.0377 ( 4906 PWs) bands (ev): -14.3593 -14.3593 -9.5720 -9.5719 -9.5227 -9.5227 -7.8422 -7.8422 -6.0978 -6.0978 -5.8811 -5.8810 -5.0746 -5.0746 -4.3358 -4.3356 -4.2878 -4.2876 -3.4140 -3.4139 -2.0824 -2.0822 -2.0300 -2.0299 2.8672 2.8673 4.5225 4.5228 5.0449 5.0451 5.1692 5.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6034-0.2831 ( 4916 PWs) bands (ev): -14.3361 -14.3361 -9.6280 -9.6280 -9.5761 -9.5761 -7.9261 -7.9261 -6.0402 -6.0402 -5.7436 -5.7436 -5.0382 -5.0382 -4.4880 -4.4880 -4.1934 -4.1934 -3.2475 -3.2475 -2.2166 -2.2166 -1.9878 -1.9878 3.1228 3.1228 4.3040 4.3040 4.7793 4.7793 5.4420 5.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6034-0.0566 ( 4904 PWs) bands (ev): -14.3361 -14.3361 -9.6092 -9.6092 -9.5928 -9.5928 -7.9391 -7.9391 -6.0386 -6.0386 -5.6605 -5.6604 -5.1515 -5.1514 -4.3682 -4.3680 -4.2818 -4.2817 -3.2472 -3.2471 -2.1379 -2.1377 -2.0668 -2.0666 3.1126 3.1127 4.3447 4.3447 5.0449 5.0451 5.3523 5.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6034 0.1699 ( 4915 PWs) bands (ev): -14.3361 -14.3361 -9.6227 -9.6227 -9.5807 -9.5807 -7.9311 -7.9311 -6.0397 -6.0397 -5.7144 -5.7143 -5.0805 -5.0804 -4.4504 -4.4503 -4.2174 -4.2174 -3.2474 -3.2473 -2.1950 -2.1948 -2.0096 -2.0095 3.1188 3.1189 4.3228 4.3229 4.8432 4.8433 5.4482 5.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1126 0.0944 ( 4919 PWs) bands (ev): -14.3880 -14.3880 -9.5077 -9.5077 -9.4948 -9.4948 -7.6375 -7.6375 -6.1600 -6.1600 -6.0936 -6.0936 -4.9466 -4.9466 -4.3443 -4.3441 -4.2814 -4.2813 -3.7407 -3.7406 -2.0428 -2.0426 -1.9866 -1.9866 2.6762 2.6763 4.6685 4.6690 4.7537 4.7537 4.9292 4.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1126 0.3208 ( 4904 PWs) bands (ev): -14.3660 -14.3660 -9.6713 -9.6712 -9.4932 -9.4932 -7.6631 -7.6631 -6.1196 -6.1195 -5.7569 -5.7567 -4.9397 -4.9396 -4.4576 -4.4575 -4.2998 -4.2996 -3.7412 -3.7411 -2.1528 -2.1527 -1.9969 -1.9968 3.0408 3.0411 4.7637 4.7643 4.9406 4.9409 5.5123 5.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1126 0.5473 ( 4891 PWs) bands (ev): -14.3495 -14.3495 -9.7822 -9.7822 -9.4888 -9.4888 -7.6898 -7.6898 -6.0933 -6.0933 -5.4085 -5.4085 -4.9977 -4.9976 -4.4671 -4.4669 -4.4436 -4.4435 -3.7368 -3.7367 -2.2004 -2.2003 -2.0137 -2.0137 3.3725 3.3726 4.9712 4.9714 5.0873 5.0875 5.1466 5.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1126-0.3586 ( 4900 PWs) bands (ev): -14.3618 -14.3618 -9.7001 -9.7001 -9.4921 -9.4921 -7.6694 -7.6694 -6.1131 -6.1131 -5.6821 -5.6819 -4.9436 -4.9435 -4.4732 -4.4731 -4.3186 -4.3185 -3.7403 -3.7402 -2.1669 -2.1668 -2.0010 -2.0009 3.1177 3.1180 4.7875 4.7881 4.9706 4.9709 5.5622 5.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1126-0.1321 ( 4917 PWs) bands (ev): -14.3855 -14.3855 -9.5248 -9.5248 -9.4974 -9.4974 -7.6394 -7.6394 -6.1526 -6.1526 -6.0616 -6.0615 -4.9448 -4.9448 -4.3614 -4.3613 -4.2749 -4.2749 -3.7414 -3.7413 -2.0604 -2.0603 -1.9845 -1.9845 2.7146 2.7147 4.6738 4.6743 4.7824 4.7825 4.9942 4.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3137 0.1887 ( 4904 PWs) bands (ev): -14.3596 -14.3596 -9.5716 -9.5716 -9.5210 -9.5210 -7.8425 -7.8425 -6.0989 -6.0989 -5.8823 -5.8822 -5.0768 -5.0768 -4.3208 -4.3207 -4.3014 -4.3012 -3.4139 -3.4138 -2.0717 -2.0715 -2.0390 -2.0389 2.8629 2.8630 4.5240 4.5243 5.0553 5.0554 5.1586 5.1587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3137 0.4152 ( 4916 PWs) bands (ev): -14.3442 -14.3442 -9.6852 -9.6852 -9.5288 -9.5288 -7.8562 -7.8562 -6.0743 -6.0742 -5.5537 -5.5536 -4.9324 -4.9323 -4.4687 -4.4685 -4.4602 -4.4601 -3.3903 -3.3902 -2.2048 -2.2047 -2.1003 -2.1003 3.1437 3.1439 4.5503 4.5505 5.2411 5.2413 5.3568 5.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3137 0.6417 ( 4897 PWs) bands (ev): -14.3409 -14.3409 -9.7072 -9.7072 -9.5304 -9.5304 -7.8629 -7.8629 -6.0683 -6.0683 -5.4524 -5.4524 -4.8856 -4.8855 -4.5394 -4.5393 -4.5071 -4.5070 -3.3843 -3.3843 -2.2292 -2.2291 -2.1105 -2.1105 3.2063 3.2064 4.6311 4.6312 5.2769 5.2770 5.3021 5.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3137-0.2642 ( 4905 PWs) bands (ev): -14.3544 -14.3544 -9.6118 -9.6118 -9.5236 -9.5236 -7.8432 -7.8432 -6.0910 -6.0910 -5.7908 -5.7907 -5.0364 -5.0364 -4.3583 -4.3582 -4.3356 -4.3354 -3.4072 -3.4071 -2.1198 -2.1196 -2.0621 -2.0621 2.9556 2.9558 4.4936 4.4938 5.1164 5.1165 5.2953 5.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3137-0.0377 ( 4901 PWs) bands (ev): -14.3658 -14.3658 -9.5201 -9.5201 -9.5178 -9.5178 -7.8485 -7.8485 -6.1097 -6.1097 -5.9714 -5.9714 -5.1191 -5.1191 -4.2836 -4.2836 -4.2824 -4.2824 -3.4196 -3.4196 -2.0090 -2.0090 -2.0076 -2.0076 2.7521 2.7521 4.5830 4.5831 4.9882 4.9882 4.9914 4.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5148 0.2831 ( 4900 PWs) bands (ev): -14.3361 -14.3361 -9.6143 -9.6142 -9.5881 -9.5881 -7.9369 -7.9369 -6.0389 -6.0389 -5.6764 -5.6764 -5.1312 -5.1311 -4.3976 -4.3975 -4.2569 -4.2567 -3.2473 -3.2472 -2.1597 -2.1595 -2.0449 -2.0447 3.1143 3.1144 4.3397 4.3397 4.9646 4.9648 5.4092 5.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5148 0.5096 ( 4905 PWs) bands (ev): -14.3343 -14.3343 -9.6203 -9.6203 -9.6123 -9.6123 -7.9432 -7.9432 -6.0448 -6.0448 -5.4797 -5.4796 -4.9329 -4.9328 -4.5414 -4.5413 -4.4582 -4.4580 -3.2121 -3.2121 -2.2020 -2.2017 -2.1681 -2.1678 3.1633 3.1633 4.4368 4.4368 5.2231 5.2235 5.4355 5.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5148 0.7361 ( 4905 PWs) bands (ev): -14.3350 -14.3350 -9.6213 -9.6213 -9.6004 -9.6004 -7.9376 -7.9376 -6.0446 -6.0445 -5.5760 -5.5759 -5.0069 -5.0068 -4.5030 -4.5029 -4.3431 -4.3430 -3.2255 -3.2254 -2.1996 -2.1994 -2.1095 -2.1092 3.1473 3.1473 4.3732 4.3733 5.0609 5.0612 5.4965 5.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5148-0.1699 ( 4913 PWs) bands (ev): -14.3372 -14.3372 -9.6010 -9.6010 -9.5796 -9.5796 -7.9466 -7.9466 -6.0278 -6.0278 -5.7326 -5.7325 -5.2440 -5.2440 -4.3073 -4.3071 -4.2179 -4.2178 -3.2685 -3.2684 -2.0943 -2.0941 -1.9984 -1.9984 3.0717 3.0718 4.3903 4.3904 4.9229 4.9230 5.2963 5.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5148 0.0566 ( 4915 PWs) bands (ev): -14.3380 -14.3380 -9.5871 -9.5871 -9.5789 -9.5789 -7.9578 -7.9578 -6.0199 -6.0199 -5.7470 -5.7470 -5.3112 -5.3112 -4.2502 -4.2501 -4.2200 -4.2200 -3.2809 -3.2809 -2.0285 -2.0284 -1.9911 -1.9911 3.0404 3.0404 4.4516 4.4517 5.0056 5.0057 5.2060 5.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4908-0.1887 ( 4914 PWs) bands (ev): -14.3415 -14.3415 -9.6613 -9.6613 -9.5613 -9.5613 -7.8543 -7.8543 -6.0474 -6.0473 -5.6590 -5.6589 -5.0329 -5.0328 -4.4877 -4.4876 -4.2432 -4.2430 -3.4122 -3.4121 -2.1933 -2.1932 -2.0181 -2.0180 3.1698 3.1699 4.4706 4.4708 4.9646 4.9648 5.5561 5.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4908 0.0377 ( 4912 PWs) bands (ev): -14.3462 -14.3462 -9.6693 -9.6693 -9.5292 -9.5292 -7.8521 -7.8521 -6.0769 -6.0769 -5.6170 -5.6169 -4.9608 -4.9607 -4.4650 -4.4648 -4.3934 -4.3932 -3.3951 -3.3949 -2.1891 -2.1889 -2.0880 -2.0879 3.1045 3.1047 4.5166 4.5168 5.1858 5.1861 5.4004 5.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4908 0.2642 ( 4908 PWs) bands (ev): -14.3376 -14.3376 -9.6554 -9.6554 -9.5856 -9.5856 -7.8606 -7.8606 -6.0211 -6.0211 -5.6712 -5.6711 -5.1181 -5.1180 -4.4328 -4.4327 -4.1892 -4.1891 -3.4272 -3.4272 -2.1742 -2.1741 -1.9823 -1.9822 3.2223 3.2224 4.4457 4.4459 4.8816 4.8817 5.5255 5.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4908-0.6417 ( 4910 PWs) bands (ev): -14.3276 -14.3276 -9.6618 -9.6618 -9.6215 -9.6215 -7.8925 -7.8925 -5.9620 -5.9620 -5.5786 -5.5786 -5.3918 -5.3917 -4.2387 -4.2386 -4.1578 -4.1578 -3.4702 -3.4701 -2.0478 -2.0477 -1.9647 -1.9646 3.3487 3.3488 4.4852 4.4853 4.8916 4.8917 5.2960 5.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4908-0.4152 ( 4906 PWs) bands (ev): -14.3300 -14.3300 -9.6544 -9.6544 -9.6194 -9.6194 -7.8830 -7.8830 -5.9740 -5.9740 -5.6276 -5.6275 -5.3098 -5.3097 -4.2965 -4.2964 -4.1465 -4.1464 -3.4593 -3.4592 -2.0948 -2.0947 -1.9525 -1.9525 3.3197 3.3197 4.4638 4.4640 4.8201 4.8202 5.4293 5.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2897-0.0944 ( 4906 PWs) bands (ev): -14.3703 -14.3703 -9.6404 -9.6404 -9.4944 -9.4944 -7.6569 -7.6569 -6.1262 -6.1262 -5.8303 -5.8301 -4.9384 -4.9384 -4.4393 -4.4391 -4.2856 -4.2854 -3.7419 -3.7418 -2.1365 -2.1363 -1.9928 -1.9927 2.9642 2.9645 4.7415 4.7421 4.9090 4.9093 5.4059 5.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2897 0.1321 ( 4902 PWs) bands (ev): -14.3680 -14.3680 -9.6384 -9.6384 -9.5114 -9.5114 -7.6601 -7.6601 -6.1083 -6.1082 -5.8228 -5.8226 -4.9556 -4.9555 -4.4545 -4.4543 -4.2532 -4.2531 -3.7456 -3.7455 -2.1418 -2.1417 -1.9791 -1.9791 2.9966 2.9968 4.7303 4.7309 4.9516 4.9518 5.4143 5.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2897 0.3586 ( 4892 PWs) bands (ev): -14.3464 -14.3464 -9.6779 -9.6779 -9.6013 -9.6013 -7.6989 -7.6989 -5.9973 -5.9972 -5.6575 -5.6574 -5.1769 -5.1768 -4.3876 -4.3875 -4.1424 -4.1423 -3.7765 -3.7764 -2.1155 -2.1154 -1.9275 -1.9275 3.3333 3.3335 4.7197 4.7203 5.0423 5.0424 5.5260 5.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2897-0.5473 ( 4908 PWs) bands (ev): -14.3352 -14.3352 -9.7463 -9.7463 -9.5928 -9.5928 -7.7225 -7.7225 -5.9688 -5.9687 -5.4385 -5.4383 -5.3902 -5.3900 -4.2721 -4.2719 -4.1790 -4.1788 -3.7890 -3.7889 -2.0552 -2.0550 -1.9478 -1.9477 3.5405 3.5405 4.7899 4.7901 5.0279 5.0280 5.1394 5.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2897-0.3208 ( 4892 PWs) bands (ev): -14.3502 -14.3501 -9.6571 -9.6571 -9.6010 -9.6010 -7.6913 -7.6913 -6.0096 -6.0095 -5.6996 -5.6995 -5.1323 -5.1322 -4.4116 -4.4116 -4.1479 -4.1477 -3.7717 -3.7716 -2.1274 -2.1273 -1.9291 -1.9291 3.2697 3.2699 4.7148 4.7154 5.0592 5.0592 5.5251 5.5251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0886 0.0000 ( 4903 PWs) bands (ev): -14.3933 -14.3933 -9.5620 -9.5620 -9.4624 -9.4624 -7.5294 -7.5294 -6.1967 -6.1967 -6.0534 -6.0532 -4.8875 -4.8875 -4.3402 -4.3401 -4.3238 -4.3236 -3.9050 -3.9049 -2.0559 -2.0557 -1.9846 -1.9846 2.7240 2.7243 4.6057 4.6058 4.7026 4.7030 5.1345 5.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0886 0.2265 ( 4893 PWs) bands (ev): -14.3778 -14.3778 -9.5940 -9.5940 -9.5406 -9.5406 -7.5564 -7.5563 -6.0988 -6.0987 -5.9140 -5.9139 -4.9539 -4.9539 -4.4423 -4.4422 -4.2129 -4.2128 -3.9175 -3.9175 -2.1130 -2.1130 -1.9443 -1.9442 2.9544 2.9547 4.7467 4.7475 4.8820 4.8821 5.3893 5.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0886 0.4530 ( 4894 PWs) bands (ev): -14.3522 -14.3522 -9.7658 -9.7657 -9.5276 -9.5276 -7.6012 -7.6011 -6.0513 -6.0513 -5.5143 -5.5141 -5.1515 -5.1514 -4.4036 -4.4035 -4.2450 -4.2448 -3.9243 -3.9241 -2.1248 -2.1247 -1.9450 -1.9450 3.4246 3.4248 4.9312 4.9318 5.0747 5.0750 5.2473 5.2473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2251 0.1887 ( 4898 PWs) bands (ev): -14.3536 -14.3536 -9.5886 -9.5886 -9.5497 -9.5497 -7.8396 -7.8396 -6.0773 -6.0773 -5.8411 -5.8410 -5.0338 -5.0337 -4.4302 -4.4300 -4.2267 -4.2266 -3.4146 -3.4145 -2.1589 -2.1587 -1.9880 -1.9880 2.9631 2.9633 4.4834 4.4837 4.9633 4.9634 5.3030 5.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2251 0.4152 ( 4905 PWs) bands (ev): -14.3395 -14.3395 -9.6740 -9.6740 -9.5619 -9.5619 -7.8589 -7.8589 -6.0430 -6.0430 -5.6103 -5.6101 -5.0543 -5.0542 -4.4774 -4.4773 -4.2622 -4.2620 -3.4114 -3.4114 -2.1897 -2.1895 -2.0317 -2.0315 3.2059 3.2060 4.4887 4.4889 4.9865 4.9867 5.5691 5.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2251 0.6417 ( 4899 PWs) bands (ev): -14.3365 -14.3365 -9.6922 -9.6922 -9.5627 -9.5627 -7.8665 -7.8665 -6.0368 -6.0368 -5.5210 -5.5209 -5.1077 -5.1075 -4.4372 -4.4371 -4.3119 -4.3117 -3.4102 -3.4101 -2.1769 -2.1767 -2.0582 -2.0581 3.2588 3.2589 4.5293 4.5295 5.0737 5.0739 5.4386 5.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2251-0.2642 ( 4909 PWs) bands (ev): -14.3489 -14.3489 -9.6154 -9.6153 -9.5574 -9.5574 -7.8425 -7.8425 -6.0640 -6.0640 -5.7864 -5.7863 -5.0151 -5.0151 -4.4704 -4.4703 -4.2176 -4.2175 -3.4142 -3.4141 -2.1839 -2.1837 -1.9898 -1.9897 3.0438 3.0439 4.4594 4.4598 4.9479 4.9480 5.4049 5.4051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2251-0.0377 ( 4906 PWs) bands (ev): -14.3593 -14.3593 -9.5720 -9.5719 -9.5227 -9.5227 -7.8422 -7.8422 -6.0978 -6.0978 -5.8811 -5.8810 -5.0746 -5.0746 -4.3358 -4.3356 -4.2878 -4.2876 -3.4140 -3.4139 -2.0824 -2.0822 -2.0300 -2.0299 2.8672 2.8673 4.5225 4.5228 5.0449 5.0451 5.1693 5.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4263 0.2831 ( 4900 PWs) bands (ev): -14.3361 -14.3361 -9.6143 -9.6142 -9.5881 -9.5881 -7.9369 -7.9369 -6.0389 -6.0389 -5.6764 -5.6764 -5.1312 -5.1311 -4.3976 -4.3975 -4.2569 -4.2567 -3.2473 -3.2472 -2.1597 -2.1595 -2.0449 -2.0447 3.1143 3.1144 4.3397 4.3397 4.9646 4.9648 5.4092 5.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4263 0.5096 ( 4905 PWs) bands (ev): -14.3343 -14.3343 -9.6203 -9.6203 -9.6123 -9.6123 -7.9432 -7.9432 -6.0448 -6.0448 -5.4797 -5.4796 -4.9329 -4.9328 -4.5414 -4.5413 -4.4582 -4.4580 -3.2121 -3.2121 -2.2020 -2.2017 -2.1681 -2.1678 3.1633 3.1633 4.4368 4.4368 5.2231 5.2235 5.4355 5.4361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4263 0.7361 ( 4905 PWs) bands (ev): -14.3350 -14.3350 -9.6213 -9.6213 -9.6004 -9.6004 -7.9376 -7.9376 -6.0446 -6.0445 -5.5760 -5.5759 -5.0069 -5.0068 -4.5030 -4.5029 -4.3431 -4.3430 -3.2255 -3.2254 -2.1996 -2.1994 -2.1095 -2.1092 3.1473 3.1473 4.3732 4.3733 5.0609 5.0612 5.4965 5.4972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4263-0.1699 ( 4913 PWs) bands (ev): -14.3372 -14.3372 -9.6010 -9.6010 -9.5796 -9.5796 -7.9466 -7.9466 -6.0278 -6.0278 -5.7326 -5.7325 -5.2440 -5.2440 -4.3073 -4.3071 -4.2179 -4.2178 -3.2685 -3.2684 -2.0943 -2.0941 -1.9984 -1.9984 3.0717 3.0718 4.3903 4.3904 4.9229 4.9230 5.2963 5.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4263 0.0566 ( 4915 PWs) bands (ev): -14.3380 -14.3380 -9.5871 -9.5871 -9.5789 -9.5789 -7.9578 -7.9578 -6.0199 -6.0199 -5.7470 -5.7470 -5.3112 -5.3112 -4.2502 -4.2501 -4.2200 -4.2200 -3.2809 -3.2809 -2.0285 -2.0284 -1.9911 -1.9911 3.0404 3.0404 4.4516 4.4517 5.0056 5.0057 5.2060 5.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6274 0.3775 ( 4902 PWs) bands (ev): -14.3354 -14.3354 -9.6986 -9.6986 -9.5630 -9.5630 -7.8695 -7.8695 -6.0345 -6.0345 -5.4797 -5.4797 -5.1373 -5.1372 -4.3961 -4.3961 -4.3554 -4.3552 -3.4097 -3.4096 -2.1687 -2.1686 -2.0711 -2.0710 3.2779 3.2779 4.5478 4.5479 5.2293 5.2293 5.2377 5.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6274 0.6039 ( 4896 PWs) bands (ev): -14.3396 -14.3396 -9.7141 -9.7141 -9.5324 -9.5324 -7.8656 -7.8656 -6.0649 -6.0649 -5.4148 -5.4148 -4.8856 -4.8855 -4.5526 -4.5526 -4.5208 -4.5208 -3.3833 -3.3833 -2.2346 -2.2346 -2.1121 -2.1121 3.2312 3.2312 4.6695 4.6695 5.2648 5.2648 5.2880 5.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6274 0.8304 ( 4896 PWs) bands (ev): -14.3320 -14.3320 -9.6855 -9.6855 -9.5869 -9.5869 -7.8772 -7.8772 -6.0056 -6.0055 -5.5154 -5.5154 -5.2713 -5.2712 -4.3109 -4.3109 -4.2683 -4.2681 -3.4334 -3.4333 -2.1110 -2.1109 -2.0365 -2.0364 3.3129 3.3129 4.4927 4.4928 5.1424 5.1424 5.2072 5.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6274-0.0755 ( 4909 PWs) bands (ev): -14.3231 -14.3231 -9.6511 -9.6511 -9.6436 -9.6436 -7.9130 -7.9130 -5.9273 -5.9273 -5.5480 -5.5480 -5.5315 -5.5314 -4.1395 -4.1395 -4.1353 -4.1353 -3.5060 -3.5060 -1.9505 -1.9505 -1.9442 -1.9442 3.3838 3.3838 4.5820 4.5821 4.9410 4.9411 5.1120 5.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6274 0.1510 ( 4917 PWs) bands (ev): -14.3252 -14.3252 -9.6595 -9.6595 -9.6306 -9.6306 -7.9026 -7.9026 -5.9452 -5.9452 -5.5483 -5.5483 -5.4758 -5.4757 -4.1756 -4.1755 -4.1598 -4.1597 -3.4868 -3.4867 -1.9906 -1.9905 -1.9669 -1.9668 3.3697 3.3697 4.5161 4.5162 4.9605 4.9605 5.1356 5.1356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3782-0.0944 ( 4897 PWs) bands (ev): -14.3522 -14.3522 -9.7647 -9.7646 -9.4895 -9.4895 -7.6852 -7.6852 -6.0977 -6.0977 -5.4796 -5.4795 -4.9755 -4.9754 -4.4890 -4.4889 -4.3939 -4.3937 -3.7376 -3.7375 -2.1941 -2.1940 -2.0109 -2.0109 3.3124 3.3126 4.8872 4.8876 5.0427 5.0429 5.3268 5.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3782 0.1321 ( 4897 PWs) bands (ev): -14.3501 -14.3501 -9.7600 -9.7600 -9.5051 -9.5051 -7.6892 -7.6892 -6.0794 -6.0794 -5.4865 -5.4863 -5.0425 -5.0423 -4.4612 -4.4612 -4.3433 -4.3431 -3.7441 -3.7440 -2.1778 -2.1777 -2.0003 -2.0002 3.3373 3.3374 4.8646 4.8650 5.0555 5.0557 5.3229 5.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3782 0.3586 ( 4903 PWs) bands (ev): -14.3307 -14.3307 -9.7151 -9.7151 -9.6418 -9.6418 -7.7344 -7.7343 -5.9242 -5.9242 -5.5583 -5.5582 -5.3854 -5.3852 -4.2275 -4.2274 -4.0968 -4.0967 -3.8146 -3.8144 -2.0109 -2.0108 -1.9075 -1.9075 3.5811 3.5812 4.7233 4.7235 4.9317 4.9318 5.2319 5.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3782-0.5473 ( 4901 PWs) bands (ev): -14.3206 -14.3206 -9.7088 -9.7088 -9.6892 -9.6892 -7.7607 -7.7607 -5.8663 -5.8662 -5.6609 -5.6609 -5.4013 -5.4012 -4.0811 -4.0809 -4.0494 -4.0493 -3.8733 -3.8731 -1.8994 -1.8994 -1.8818 -1.8818 3.7155 3.7156 4.7534 4.7535 4.8967 4.8967 4.9744 4.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3782-0.3208 ( 4902 PWs) bands (ev): -14.3341 -14.3341 -9.7230 -9.7230 -9.6192 -9.6192 -7.7258 -7.7258 -5.9479 -5.9478 -5.5374 -5.5373 -5.3547 -5.3545 -4.2678 -4.2677 -4.1244 -4.1243 -3.8002 -3.8000 -2.0420 -2.0419 -1.9222 -1.9222 3.5373 3.5374 4.7386 4.7389 4.9680 4.9681 5.2622 5.2622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1771-0.0000 ( 4902 PWs) bands (ev): -14.3695 -14.3695 -9.7360 -9.7360 -9.4552 -9.4552 -7.5655 -7.5655 -6.1593 -6.1593 -5.6512 -5.6510 -4.8820 -4.8820 -4.4407 -4.4405 -4.4164 -4.4163 -3.9021 -3.9020 -2.1671 -2.1670 -1.9855 -1.9855 3.1461 3.1464 4.7926 4.7928 5.0094 5.0101 5.4991 5.4991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1771 0.2265 ( 4896 PWs) bands (ev): -14.3554 -14.3554 -9.7128 -9.7127 -9.5606 -9.5606 -7.5976 -7.5976 -6.0303 -6.0303 -5.6389 -5.6387 -5.1368 -5.1366 -4.4069 -4.4068 -4.1762 -4.1761 -3.9318 -3.9317 -2.1109 -2.1108 -1.9254 -1.9254 3.3306 3.3308 4.8941 4.8949 5.0904 5.0907 5.3991 5.3992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1771 0.4530 ( 4881 PWs) bands (ev): -14.3323 -14.3323 -9.7245 -9.7245 -9.6658 -9.6658 -7.6484 -7.6484 -5.8991 -5.8991 -5.5958 -5.5957 -5.3649 -5.3648 -4.2310 -4.2309 -4.0575 -4.0574 -3.9686 -3.9684 -1.9755 -1.9754 -1.8723 -1.8723 3.6940 3.6942 4.8687 4.8691 4.9955 4.9957 5.1435 5.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0240 0.0944 ( 4906 PWs) bands (ev): -14.3703 -14.3703 -9.6404 -9.6404 -9.4944 -9.4944 -7.6569 -7.6569 -6.1262 -6.1262 -5.8303 -5.8301 -4.9384 -4.9384 -4.4393 -4.4391 -4.2856 -4.2854 -3.7419 -3.7418 -2.1365 -2.1363 -1.9928 -1.9927 2.9642 2.9645 4.7415 4.7421 4.9090 4.9093 5.4059 5.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0240 0.3208 ( 4892 PWs) bands (ev): -14.3502 -14.3501 -9.6571 -9.6571 -9.6010 -9.6010 -7.6913 -7.6913 -6.0096 -6.0095 -5.6996 -5.6995 -5.1323 -5.1322 -4.4116 -4.4116 -4.1479 -4.1477 -3.7717 -3.7716 -2.1274 -2.1273 -1.9291 -1.9291 3.2697 3.2699 4.7148 4.7154 5.0592 5.0592 5.5251 5.5251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0240 0.5473 ( 4908 PWs) bands (ev): -14.3352 -14.3352 -9.7463 -9.7463 -9.5928 -9.5928 -7.7225 -7.7225 -5.9688 -5.9687 -5.4385 -5.4383 -5.3902 -5.3900 -4.2721 -4.2719 -4.1790 -4.1788 -3.7890 -3.7889 -2.0552 -2.0550 -1.9478 -1.9477 3.5405 3.5405 4.7899 4.7901 5.0279 5.0280 5.1394 5.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0240-0.3586 ( 4892 PWs) bands (ev): -14.3464 -14.3464 -9.6779 -9.6779 -9.6013 -9.6013 -7.6989 -7.6989 -5.9973 -5.9972 -5.6575 -5.6574 -5.1769 -5.1768 -4.3876 -4.3875 -4.1424 -4.1423 -3.7765 -3.7764 -2.1155 -2.1154 -1.9275 -1.9275 3.3333 3.3335 4.7197 4.7203 5.0423 5.0424 5.5260 5.5261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0240-0.1321 ( 4902 PWs) bands (ev): -14.3680 -14.3680 -9.6384 -9.6384 -9.5114 -9.5114 -7.6601 -7.6601 -6.1083 -6.1082 -5.8228 -5.8226 -4.9556 -4.9555 -4.4545 -4.4543 -4.2532 -4.2531 -3.7456 -3.7455 -2.1418 -2.1417 -1.9791 -1.9791 2.9966 2.9968 4.7303 4.7309 4.9516 4.9518 5.4144 5.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3377-0.2831 ( 4916 PWs) bands (ev): -14.3361 -14.3361 -9.6280 -9.6280 -9.5761 -9.5761 -7.9261 -7.9261 -6.0402 -6.0402 -5.7436 -5.7436 -5.0382 -5.0382 -4.4880 -4.4880 -4.1934 -4.1934 -3.2475 -3.2475 -2.2166 -2.2166 -1.9878 -1.9878 3.1228 3.1228 4.3040 4.3040 4.7793 4.7793 5.4420 5.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3377-0.0566 ( 4904 PWs) bands (ev): -14.3361 -14.3361 -9.6092 -9.6092 -9.5928 -9.5928 -7.9391 -7.9391 -6.0386 -6.0386 -5.6605 -5.6604 -5.1515 -5.1514 -4.3682 -4.3680 -4.2818 -4.2817 -3.2472 -3.2471 -2.1379 -2.1377 -2.0668 -2.0666 3.1126 3.1127 4.3447 4.3447 5.0449 5.0451 5.3523 5.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3377 0.1699 ( 4915 PWs) bands (ev): -14.3361 -14.3361 -9.6227 -9.6227 -9.5807 -9.5807 -7.9311 -7.9311 -6.0397 -6.0397 -5.7144 -5.7143 -5.0805 -5.0804 -4.4504 -4.4503 -4.2174 -4.2174 -3.2474 -3.2473 -2.1950 -2.1948 -2.0096 -2.0095 3.1188 3.1189 4.3228 4.3229 4.8432 4.8433 5.4482 5.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1366-0.1887 ( 4914 PWs) bands (ev): -14.3415 -14.3415 -9.6613 -9.6613 -9.5613 -9.5613 -7.8543 -7.8543 -6.0474 -6.0473 -5.6590 -5.6589 -5.0329 -5.0328 -4.4877 -4.4876 -4.2432 -4.2430 -3.4122 -3.4121 -2.1933 -2.1932 -2.0181 -2.0180 3.1698 3.1699 4.4706 4.4708 4.9646 4.9648 5.5561 5.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1366 0.0377 ( 4912 PWs) bands (ev): -14.3462 -14.3462 -9.6693 -9.6693 -9.5292 -9.5292 -7.8521 -7.8521 -6.0769 -6.0769 -5.6170 -5.6169 -4.9608 -4.9607 -4.4650 -4.4648 -4.3934 -4.3932 -3.3951 -3.3949 -2.1891 -2.1889 -2.0880 -2.0879 3.1045 3.1047 4.5166 4.5168 5.1858 5.1861 5.4004 5.4008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1366 0.2642 ( 4908 PWs) bands (ev): -14.3376 -14.3376 -9.6554 -9.6554 -9.5856 -9.5856 -7.8606 -7.8606 -6.0211 -6.0211 -5.6712 -5.6711 -5.1181 -5.1180 -4.4328 -4.4327 -4.1892 -4.1891 -3.4272 -3.4272 -2.1742 -2.1741 -1.9823 -1.9822 3.2223 3.2224 4.4457 4.4459 4.8816 4.8817 5.5256 5.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1366-0.6417 ( 4910 PWs) bands (ev): -14.3276 -14.3276 -9.6618 -9.6618 -9.6215 -9.6215 -7.8925 -7.8925 -5.9620 -5.9620 -5.5786 -5.5786 -5.3918 -5.3917 -4.2387 -4.2386 -4.1578 -4.1578 -3.4702 -3.4701 -2.0478 -2.0477 -1.9647 -1.9646 3.3487 3.3488 4.4852 4.4853 4.8916 4.8917 5.2961 5.2962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1366-0.4152 ( 4906 PWs) bands (ev): -14.3300 -14.3300 -9.6544 -9.6544 -9.6194 -9.6194 -7.8830 -7.8830 -5.9740 -5.9740 -5.6276 -5.6275 -5.3098 -5.3097 -4.2965 -4.2964 -4.1465 -4.1464 -3.4593 -3.4592 -2.0948 -2.0947 -1.9525 -1.9525 3.3197 3.3197 4.4638 4.4640 4.8201 4.8202 5.4293 5.4294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0645-0.0944 ( 4897 PWs) bands (ev): -14.3522 -14.3522 -9.7647 -9.7646 -9.4895 -9.4895 -7.6852 -7.6852 -6.0977 -6.0977 -5.4796 -5.4795 -4.9755 -4.9754 -4.4890 -4.4889 -4.3939 -4.3937 -3.7376 -3.7375 -2.1941 -2.1940 -2.0109 -2.0109 3.3124 3.3126 4.8872 4.8876 5.0427 5.0429 5.3268 5.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0645 0.1321 ( 4897 PWs) bands (ev): -14.3501 -14.3501 -9.7600 -9.7600 -9.5051 -9.5051 -7.6892 -7.6892 -6.0794 -6.0794 -5.4865 -5.4863 -5.0425 -5.0423 -4.4612 -4.4612 -4.3433 -4.3431 -3.7441 -3.7440 -2.1778 -2.1777 -2.0003 -2.0002 3.3373 3.3374 4.8646 4.8650 5.0555 5.0557 5.3229 5.3229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0645 0.3586 ( 4903 PWs) bands (ev): -14.3307 -14.3307 -9.7151 -9.7151 -9.6418 -9.6418 -7.7344 -7.7343 -5.9242 -5.9242 -5.5583 -5.5582 -5.3854 -5.3852 -4.2275 -4.2274 -4.0968 -4.0967 -3.8146 -3.8144 -2.0109 -2.0108 -1.9075 -1.9075 3.5811 3.5812 4.7233 4.7235 4.9317 4.9318 5.2319 5.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0645-0.5473 ( 4901 PWs) bands (ev): -14.3206 -14.3206 -9.7088 -9.7088 -9.6892 -9.6892 -7.7607 -7.7607 -5.8663 -5.8662 -5.6609 -5.6609 -5.4013 -5.4012 -4.0811 -4.0809 -4.0494 -4.0493 -3.8733 -3.8731 -1.8994 -1.8994 -1.8818 -1.8818 3.7155 3.7156 4.7534 4.7535 4.8967 4.8967 4.9745 4.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0645-0.3208 ( 4902 PWs) bands (ev): -14.3341 -14.3341 -9.7230 -9.7230 -9.6192 -9.6192 -7.7258 -7.7258 -5.9479 -5.9478 -5.5374 -5.5373 -5.3547 -5.3545 -4.2678 -4.2677 -4.1244 -4.1243 -3.8002 -3.8000 -2.0420 -2.0419 -1.9222 -1.9222 3.5373 3.5374 4.7386 4.7389 4.9680 4.9681 5.2622 5.2622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9411-0.5662 ( 4888 PWs) bands (ev): -14.3573 -14.3573 -9.8159 -9.8159 -9.4516 -9.4516 -7.5842 -7.5842 -6.1399 -6.1399 -5.3952 -5.3952 -4.8767 -4.8767 -4.5688 -4.5688 -4.4564 -4.4564 -3.9005 -3.9005 -2.2057 -2.2057 -1.9863 -1.9863 3.4139 3.4139 4.9024 4.9024 5.0415 5.0415 5.2699 5.2699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9411-0.3397 ( 4890 PWs) bands (ev): -14.3441 -14.3441 -9.7854 -9.7854 -9.5515 -9.5515 -7.6182 -7.6182 -6.0100 -6.0099 -5.3981 -5.3981 -5.3178 -5.3178 -4.3313 -4.3311 -4.2270 -4.2269 -3.9329 -3.9327 -2.0863 -2.0862 -1.9359 -1.9359 3.5702 3.5702 4.9723 4.9723 5.0544 5.0549 5.0839 5.0841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9411-0.1132 ( 4884 PWs) bands (ev): -14.3221 -14.3221 -9.7335 -9.7335 -9.7003 -9.7003 -7.6715 -7.6714 -5.8483 -5.8483 -5.6964 -5.6964 -5.3509 -5.3509 -4.1332 -4.1330 -4.0201 -4.0200 -3.9837 -3.9835 -1.8791 -1.8790 -1.8559 -1.8559 3.8521 3.8521 4.8448 4.8448 4.8628 4.8628 4.9456 4.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.5895 ev ! total energy = -42.07401524 Ry Harris-Foulkes estimate = -42.07401524 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.91283835 Ry hartree contribution = 20.99766562 Ry xc contribution = -21.11979898 Ry ewald contribution = -12.03904352 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file B5H9.save init_run : 8.62s CPU 4.52s WALL ( 1 calls) electrons : 137.02s CPU 71.41s WALL ( 1 calls) Called by init_run: wfcinit : 8.11s CPU 4.23s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 120.49s CPU 62.71s WALL ( 8 calls) sum_band : 16.07s CPU 8.43s WALL ( 8 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.21s CPU 0.11s WALL ( 9 calls) newd : 0.19s CPU 0.11s WALL ( 9 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.15s WALL ( 1496 calls) cegterg : 118.39s CPU 61.63s WALL ( 704 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.46s WALL ( 704 calls) addusdens : 0.14s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 87.23s CPU 45.75s WALL ( 2760 calls) s_psi : 2.10s CPU 1.10s WALL ( 2760 calls) g_psi : 0.12s CPU 0.07s WALL ( 1968 calls) cdiaghg : 27.01s CPU 13.77s WALL ( 2672 calls) cegterg:over : 3.08s CPU 1.57s WALL ( 1968 calls) cegterg:upda : 2.58s CPU 1.38s WALL ( 1968 calls) cegterg:last : 0.94s CPU 0.47s WALL ( 704 calls) cdiaghg:chol : 1.60s CPU 0.77s WALL ( 2672 calls) cdiaghg:inve : 0.46s CPU 0.26s WALL ( 2672 calls) cdiaghg:para : 1.50s CPU 0.78s WALL ( 5344 calls) Called by h_psi: h_psi:vloc : 80.89s CPU 42.48s WALL ( 2760 calls) h_psi:vnl : 6.16s CPU 3.18s WALL ( 2760 calls) add_vuspsi : 2.87s CPU 1.44s WALL ( 2760 calls) General routines calbec : 4.22s CPU 2.22s WALL ( 3464 calls) fft : 0.21s CPU 0.11s WALL ( 263 calls) ffts : 0.06s CPU 0.03s WALL ( 68 calls) fftw : 87.33s CPU 45.89s WALL ( 317100 calls) interpolate : 0.11s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 39.64s CPU 21.00s WALL ( 317431 calls) PWSCF : 2m29.36s CPU 1m22.78s WALL This run was terminated on: 22: 8:37 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=