Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:20:48 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 6 1047 459 80 Max 34 20 8 1052 470 82 Sum 1083 629 199 33621 14887 2569 bravais-lattice index = 14 lattice parameter (alat) = 5.3081 a.u. unit-cell volume = 341.8644 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.308051 celldm(2)= 1.498736 celldm(3)= 1.525188 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.498736 0.000000 ) a(3) = ( 0.000000 0.000000 1.525188 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.667229 -0.000000 ) b(3) = ( 0.000000 0.000000 0.655657 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1092762), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2185523), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 -0.3278285), wk = 0.0030864 k( 5) = ( 0.0000000 0.1112048 -0.0000000), wk = 0.0061728 k( 6) = ( 0.0000000 0.1112048 0.1092762), wk = 0.0061728 k( 7) = ( 0.0000000 0.1112048 0.2185523), wk = 0.0061728 k( 8) = ( 0.0000000 0.1112048 -0.3278285), wk = 0.0061728 k( 9) = ( 0.0000000 0.2224096 -0.0000000), wk = 0.0061728 k( 10) = ( 0.0000000 0.2224096 0.1092762), wk = 0.0061728 k( 11) = ( 0.0000000 0.2224096 0.2185523), wk = 0.0061728 k( 12) = ( 0.0000000 0.2224096 -0.3278285), wk = 0.0061728 k( 13) = ( 0.0000000 -0.3336144 0.0000000), wk = 0.0030864 k( 14) = ( 0.0000000 -0.3336144 0.1092762), wk = 0.0061728 k( 15) = ( 0.0000000 -0.3336144 0.2185523), wk = 0.0061728 k( 16) = ( 0.0000000 -0.3336144 -0.3278285), wk = 0.0030864 k( 17) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0061728 k( 18) = ( 0.1111111 -0.0000000 0.1092762), wk = 0.0123457 k( 19) = ( 0.1111111 -0.0000000 0.2185523), wk = 0.0123457 k( 20) = ( 0.1111111 -0.0000000 -0.3278285), wk = 0.0061728 k( 21) = ( 0.1111111 0.1112048 -0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1112048 0.1092762), wk = 0.0123457 k( 23) = ( 0.1111111 0.1112048 0.2185523), wk = 0.0123457 k( 24) = ( 0.1111111 0.1112048 -0.3278285), wk = 0.0123457 k( 25) = ( 0.1111111 0.2224096 -0.0000000), wk = 0.0123457 k( 26) = ( 0.1111111 0.2224096 0.1092762), wk = 0.0123457 k( 27) = ( 0.1111111 0.2224096 0.2185523), wk = 0.0123457 k( 28) = ( 0.1111111 0.2224096 -0.3278285), wk = 0.0123457 k( 29) = ( 0.1111111 -0.3336144 0.0000000), wk = 0.0061728 k( 30) = ( 0.1111111 -0.3336144 0.1092762), wk = 0.0123457 k( 31) = ( 0.1111111 -0.3336144 0.2185523), wk = 0.0123457 k( 32) = ( 0.1111111 -0.3336144 -0.3278285), wk = 0.0061728 k( 33) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0061728 k( 34) = ( 0.2222222 -0.0000000 0.1092762), wk = 0.0123457 k( 35) = ( 0.2222222 -0.0000000 0.2185523), wk = 0.0123457 k( 36) = ( 0.2222222 -0.0000000 -0.3278285), wk = 0.0061728 k( 37) = ( 0.2222222 0.1112048 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.1112048 0.1092762), wk = 0.0123457 k( 39) = ( 0.2222222 0.1112048 0.2185523), wk = 0.0123457 k( 40) = ( 0.2222222 0.1112048 -0.3278285), wk = 0.0123457 k( 41) = ( 0.2222222 0.2224096 -0.0000000), wk = 0.0123457 k( 42) = ( 0.2222222 0.2224096 0.1092762), wk = 0.0123457 k( 43) = ( 0.2222222 0.2224096 0.2185523), wk = 0.0123457 k( 44) = ( 0.2222222 0.2224096 -0.3278285), wk = 0.0123457 k( 45) = ( 0.2222222 -0.3336144 0.0000000), wk = 0.0061728 k( 46) = ( 0.2222222 -0.3336144 0.1092762), wk = 0.0123457 k( 47) = ( 0.2222222 -0.3336144 0.2185523), wk = 0.0123457 k( 48) = ( 0.2222222 -0.3336144 -0.3278285), wk = 0.0061728 k( 49) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0061728 k( 50) = ( 0.3333333 -0.0000000 0.1092762), wk = 0.0123457 k( 51) = ( 0.3333333 -0.0000000 0.2185523), wk = 0.0123457 k( 52) = ( 0.3333333 -0.0000000 -0.3278285), wk = 0.0061728 k( 53) = ( 0.3333333 0.1112048 -0.0000000), wk = 0.0123457 k( 54) = ( 0.3333333 0.1112048 0.1092762), wk = 0.0123457 k( 55) = ( 0.3333333 0.1112048 0.2185523), wk = 0.0123457 k( 56) = ( 0.3333333 0.1112048 -0.3278285), wk = 0.0123457 k( 57) = ( 0.3333333 0.2224096 -0.0000000), wk = 0.0123457 k( 58) = ( 0.3333333 0.2224096 0.1092762), wk = 0.0123457 k( 59) = ( 0.3333333 0.2224096 0.2185523), wk = 0.0123457 k( 60) = ( 0.3333333 0.2224096 -0.3278285), wk = 0.0123457 k( 61) = ( 0.3333333 -0.3336144 0.0000000), wk = 0.0061728 k( 62) = ( 0.3333333 -0.3336144 0.1092762), wk = 0.0123457 k( 63) = ( 0.3333333 -0.3336144 0.2185523), wk = 0.0123457 k( 64) = ( 0.3333333 -0.3336144 -0.3278285), wk = 0.0061728 k( 65) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0061728 k( 66) = ( 0.4444444 -0.0000000 0.1092762), wk = 0.0123457 k( 67) = ( 0.4444444 -0.0000000 0.2185523), wk = 0.0123457 k( 68) = ( 0.4444444 -0.0000000 -0.3278285), wk = 0.0061728 k( 69) = ( 0.4444444 0.1112048 -0.0000000), wk = 0.0123457 k( 70) = ( 0.4444444 0.1112048 0.1092762), wk = 0.0123457 k( 71) = ( 0.4444444 0.1112048 0.2185523), wk = 0.0123457 k( 72) = ( 0.4444444 0.1112048 -0.3278285), wk = 0.0123457 k( 73) = ( 0.4444444 0.2224096 -0.0000000), wk = 0.0123457 k( 74) = ( 0.4444444 0.2224096 0.1092762), wk = 0.0123457 k( 75) = ( 0.4444444 0.2224096 0.2185523), wk = 0.0123457 k( 76) = ( 0.4444444 0.2224096 -0.3278285), wk = 0.0123457 k( 77) = ( 0.4444444 -0.3336144 -0.0000000), wk = 0.0061728 k( 78) = ( 0.4444444 -0.3336144 0.1092762), wk = 0.0123457 k( 79) = ( 0.4444444 -0.3336144 0.2185523), wk = 0.0123457 k( 80) = ( 0.4444444 -0.3336144 -0.3278285), wk = 0.0061728 k( 81) = ( 0.0000000 0.1112048 -0.1092762), wk = 0.0061728 k( 82) = ( 0.0000000 0.1112048 -0.2185523), wk = 0.0061728 k( 83) = ( 0.0000000 0.2224096 -0.1092762), wk = 0.0061728 k( 84) = ( 0.0000000 0.2224096 -0.2185523), wk = 0.0061728 k( 85) = ( -0.1111111 0.1112048 -0.1092762), wk = 0.0123457 k( 86) = ( -0.1111111 0.1112048 -0.2185523), wk = 0.0123457 k( 87) = ( -0.1111111 0.2224096 -0.1092762), wk = 0.0123457 k( 88) = ( -0.1111111 0.2224096 -0.2185523), wk = 0.0123457 k( 89) = ( -0.2222222 0.1112048 -0.1092762), wk = 0.0123457 k( 90) = ( -0.2222222 0.1112048 -0.2185523), wk = 0.0123457 k( 91) = ( -0.2222222 0.2224096 -0.1092762), wk = 0.0123457 k( 92) = ( -0.2222222 0.2224096 -0.2185523), wk = 0.0123457 k( 93) = ( -0.3333333 0.1112048 -0.1092762), wk = 0.0123457 k( 94) = ( -0.3333333 0.1112048 -0.2185523), wk = 0.0123457 k( 95) = ( -0.3333333 0.2224096 -0.1092762), wk = 0.0123457 k( 96) = ( -0.3333333 0.2224096 -0.2185523), wk = 0.0123457 k( 97) = ( -0.4444444 0.1112048 -0.1092762), wk = 0.0123457 k( 98) = ( -0.4444444 0.1112048 -0.2185523), wk = 0.0123457 k( 99) = ( -0.4444444 0.2224096 -0.1092762), wk = 0.0123457 k( 100) = ( -0.4444444 0.2224096 -0.2185523), wk = 0.0123457 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0061728 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0061728 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0061728 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0061728 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0061728 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0061728 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0061728 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0030864 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0061728 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0061728 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030864 k( 17) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0061728 k( 18) = ( 0.1111111 0.0000000 0.1666667), wk = 0.0123457 k( 19) = ( 0.1111111 0.0000000 0.3333333), wk = 0.0123457 k( 20) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0061728 k( 21) = ( 0.1111111 0.1666667 0.0000000), wk = 0.0123457 k( 22) = ( 0.1111111 0.1666667 0.1666667), wk = 0.0123457 k( 23) = ( 0.1111111 0.1666667 0.3333333), wk = 0.0123457 k( 24) = ( 0.1111111 0.1666667 -0.5000000), wk = 0.0123457 k( 25) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0123457 k( 26) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0123457 k( 27) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0123457 k( 28) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0123457 k( 29) = ( 0.1111111 -0.5000000 0.0000000), wk = 0.0061728 k( 30) = ( 0.1111111 -0.5000000 0.1666667), wk = 0.0123457 k( 31) = ( 0.1111111 -0.5000000 0.3333333), wk = 0.0123457 k( 32) = ( 0.1111111 -0.5000000 -0.5000000), wk = 0.0061728 k( 33) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0061728 k( 34) = ( 0.2222222 0.0000000 0.1666667), wk = 0.0123457 k( 35) = ( 0.2222222 0.0000000 0.3333333), wk = 0.0123457 k( 36) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0061728 k( 37) = ( 0.2222222 0.1666667 -0.0000000), wk = 0.0123457 k( 38) = ( 0.2222222 0.1666667 0.1666667), wk = 0.0123457 k( 39) = ( 0.2222222 0.1666667 0.3333333), wk = 0.0123457 k( 40) = ( 0.2222222 0.1666667 -0.5000000), wk = 0.0123457 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0123457 k( 42) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0123457 k( 43) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0123457 k( 44) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0123457 k( 45) = ( 0.2222222 -0.5000000 0.0000000), wk = 0.0061728 k( 46) = ( 0.2222222 -0.5000000 0.1666667), wk = 0.0123457 k( 47) = ( 0.2222222 -0.5000000 0.3333333), wk = 0.0123457 k( 48) = ( 0.2222222 -0.5000000 -0.5000000), wk = 0.0061728 k( 49) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0061728 k( 50) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0123457 k( 51) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0123457 k( 52) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0061728 k( 53) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0123457 k( 54) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0123457 k( 55) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0123457 k( 56) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0123457 k( 57) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0123457 k( 58) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0123457 k( 59) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0123457 k( 61) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0061728 k( 62) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0123457 k( 63) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0123457 k( 64) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0061728 k( 65) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0061728 k( 66) = ( 0.4444444 0.0000000 0.1666667), wk = 0.0123457 k( 67) = ( 0.4444444 0.0000000 0.3333333), wk = 0.0123457 k( 68) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0061728 k( 69) = ( 0.4444444 0.1666667 -0.0000000), wk = 0.0123457 k( 70) = ( 0.4444444 0.1666667 0.1666667), wk = 0.0123457 k( 71) = ( 0.4444444 0.1666667 0.3333333), wk = 0.0123457 k( 72) = ( 0.4444444 0.1666667 -0.5000000), wk = 0.0123457 k( 73) = ( 0.4444444 0.3333333 -0.0000000), wk = 0.0123457 k( 74) = ( 0.4444444 0.3333333 0.1666667), wk = 0.0123457 k( 75) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0123457 k( 76) = ( 0.4444444 0.3333333 -0.5000000), wk = 0.0123457 k( 77) = ( 0.4444444 -0.5000000 -0.0000000), wk = 0.0061728 k( 78) = ( 0.4444444 -0.5000000 0.1666667), wk = 0.0123457 k( 79) = ( 0.4444444 -0.5000000 0.3333333), wk = 0.0123457 k( 80) = ( 0.4444444 -0.5000000 -0.5000000), wk = 0.0061728 k( 81) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0061728 k( 82) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0061728 k( 83) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0061728 k( 84) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0061728 k( 85) = ( -0.1111111 0.1666667 -0.1666667), wk = 0.0123457 k( 86) = ( -0.1111111 0.1666667 -0.3333333), wk = 0.0123457 k( 87) = ( -0.1111111 0.3333333 -0.1666667), wk = 0.0123457 k( 88) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0123457 k( 89) = ( -0.2222222 0.1666667 -0.1666667), wk = 0.0123457 k( 90) = ( -0.2222222 0.1666667 -0.3333333), wk = 0.0123457 k( 91) = ( -0.2222222 0.3333333 -0.1666667), wk = 0.0123457 k( 92) = ( -0.2222222 0.3333333 -0.3333333), wk = 0.0123457 k( 93) = ( -0.3333333 0.1666667 -0.1666667), wk = 0.0123457 k( 94) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0123457 k( 95) = ( -0.3333333 0.3333333 -0.1666667), wk = 0.0123457 k( 96) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0123457 k( 97) = ( -0.4444444 0.1666667 -0.1666667), wk = 0.0123457 k( 98) = ( -0.4444444 0.1666667 -0.3333333), wk = 0.0123457 k( 99) = ( -0.4444444 0.3333333 -0.1666667), wk = 0.0123457 k( 100) = ( -0.4444444 0.3333333 -0.3333333), wk = 0.0123457 Dense grid: 33621 G-vectors FFT dimensions: ( 32, 45, 48) Smooth grid: 14887 G-vectors FFT dimensions: ( 24, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 40) NL pseudopotentials 0.08 Mb ( 66, 84) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1052) G-vector shells 0.00 Mb ( 525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 132, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 31.99859, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 31.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 10.9 secs total energy = -152.82795846 Ry Harris-Foulkes estimate = -153.48153738 Ry estimated scf accuracy < 1.57991446 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-03, avg # of iterations = 2.3 total cpu time spent up to now is 18.0 secs total energy = -153.12861133 Ry Harris-Foulkes estimate = -153.16391064 Ry estimated scf accuracy < 0.10088837 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 4.1 total cpu time spent up to now is 28.7 secs total energy = -153.17007485 Ry Harris-Foulkes estimate = -153.17233862 Ry estimated scf accuracy < 0.01628492 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 2.4 total cpu time spent up to now is 35.0 secs total energy = -153.17173232 Ry Harris-Foulkes estimate = -153.17218074 Ry estimated scf accuracy < 0.00224528 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-06, avg # of iterations = 3.4 total cpu time spent up to now is 44.3 secs total energy = -153.17271846 Ry Harris-Foulkes estimate = -153.17292082 Ry estimated scf accuracy < 0.00235101 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 49.8 secs total energy = -153.17184592 Ry Harris-Foulkes estimate = -153.17272600 Ry estimated scf accuracy < 0.00189879 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 1.1 total cpu time spent up to now is 55.3 secs total energy = -153.17194399 Ry Harris-Foulkes estimate = -153.17202902 Ry estimated scf accuracy < 0.00018464 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 4.2 total cpu time spent up to now is 65.7 secs total energy = -153.17225594 Ry Harris-Foulkes estimate = -153.17225050 Ry estimated scf accuracy < 0.00013438 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 71.2 secs total energy = -153.17222251 Ry Harris-Foulkes estimate = -153.17225623 Ry estimated scf accuracy < 0.00014880 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 76.7 secs total energy = -153.17218131 Ry Harris-Foulkes estimate = -153.17222509 Ry estimated scf accuracy < 0.00007443 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 3.1 total cpu time spent up to now is 85.6 secs total energy = -153.17221184 Ry Harris-Foulkes estimate = -153.17221292 Ry estimated scf accuracy < 0.00001056 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.2 total cpu time spent up to now is 91.7 secs total energy = -153.17221352 Ry Harris-Foulkes estimate = -153.17221249 Ry estimated scf accuracy < 0.00000884 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 97.2 secs total energy = -153.17220932 Ry Harris-Foulkes estimate = -153.17221357 Ry estimated scf accuracy < 0.00001125 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 102.7 secs total energy = -153.17220962 Ry Harris-Foulkes estimate = -153.17220990 Ry estimated scf accuracy < 0.00000275 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 109.6 secs total energy = -153.17221019 Ry Harris-Foulkes estimate = -153.17221003 Ry estimated scf accuracy < 0.00000118 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-09, avg # of iterations = 2.9 total cpu time spent up to now is 116.8 secs total energy = -153.17221042 Ry Harris-Foulkes estimate = -153.17221036 Ry estimated scf accuracy < 0.00000090 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 122.3 secs total energy = -153.17221038 Ry Harris-Foulkes estimate = -153.17221044 Ry estimated scf accuracy < 0.00000107 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 127.7 secs total energy = -153.17221027 Ry Harris-Foulkes estimate = -153.17221038 Ry estimated scf accuracy < 0.00000091 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 133.2 secs total energy = -153.17221004 Ry Harris-Foulkes estimate = -153.17221028 Ry estimated scf accuracy < 0.00000060 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 139.2 secs total energy = -153.17221009 Ry Harris-Foulkes estimate = -153.17221010 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 3.3 total cpu time spent up to now is 148.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1875 PWs) bands (ev): -12.2964 -12.2964 -8.8810 -8.8810 -8.6057 -8.6057 -8.0289 -8.0289 -1.5132 -1.5132 3.0939 3.0939 4.3189 4.3189 4.3843 4.3843 4.5365 4.5365 6.1607 6.1607 7.4019 7.4019 7.6462 7.6462 7.6613 7.6613 9.1340 9.1340 9.2042 9.2042 9.2674 9.2674 12.5537 12.5537 16.0818 16.0818 17.2214 17.2214 17.3536 17.3536 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1093 ( 1882 PWs) bands (ev): -12.1494 -12.1494 -9.2197 -9.2197 -8.7814 -8.7814 -7.7894 -7.7894 -1.2205 -1.2205 3.4090 3.4090 3.5913 3.5913 4.5629 4.5629 4.6684 4.6684 6.5329 6.5329 7.0778 7.0778 7.4654 7.4654 7.9669 7.9669 8.6639 8.6639 8.9277 8.9277 9.1106 9.1106 13.2168 13.2168 16.2275 16.2275 17.3558 17.3558 17.7654 17.7654 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2186 ( 1862 PWs) bands (ev): -11.7175 -11.7175 -10.1562 -10.1562 -8.5075 -8.5075 -7.8212 -7.8212 -0.3889 -0.3889 2.2089 2.2089 4.2470 4.2470 5.0508 5.0508 5.2633 5.2633 6.3466 6.3466 6.3685 6.3685 7.5392 7.5392 7.6353 7.6353 8.0022 8.0022 8.6706 8.6706 9.0216 9.0216 14.5278 14.5278 16.3469 16.3469 17.7630 17.7630 18.5126 18.5126 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3278 ( 1866 PWs) bands (ev): -11.0316 -11.0316 -11.0316 -11.0316 -8.1359 -8.1359 -8.1359 -8.1359 0.8176 0.8176 0.8176 0.8176 5.3505 5.3505 5.3505 5.3505 5.6422 5.6422 5.6422 5.6422 6.3175 6.3175 6.3175 6.3175 7.8491 7.8491 7.8491 7.8491 8.8467 8.8467 8.8467 8.8467 15.7564 15.7564 15.7564 15.7564 18.4355 18.4355 18.4355 18.4355 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.0000 ( 1869 PWs) bands (ev): -12.1474 -12.1474 -9.3363 -9.3363 -8.5338 -8.5338 -7.9124 -7.9124 -1.2150 -1.2150 2.5417 2.5417 4.0408 4.0408 4.6690 4.6690 5.1157 5.1157 6.4879 6.4879 6.9903 6.9903 7.6813 7.6813 7.8462 7.8462 8.4114 8.4114 9.2554 9.2554 9.2760 9.2760 13.0475 13.0475 16.1153 16.1153 17.1310 17.1310 17.4088 17.4088 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112 0.1093 ( 1869 PWs) bands (ev): -12.0029 -12.0029 -9.4060 -9.4060 -8.8680 -8.8680 -7.8097 -7.8097 -0.9055 -0.9055 2.7190 2.7190 3.9023 3.9023 4.7963 4.7963 4.9916 4.9916 6.6565 6.6565 6.8823 6.8823 7.4592 7.4592 7.9784 7.9784 8.1647 8.1647 8.9842 8.9842 9.0534 9.0534 13.5709 13.5709 16.2057 16.2057 17.3239 17.3239 17.8407 17.8407 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112 0.2186 ( 1860 PWs) bands (ev): -11.5799 -11.5799 -10.0925 -10.0925 -8.7574 -8.7574 -7.9676 -7.9676 -0.0575 -0.0575 2.2839 2.2839 4.1655 4.1655 5.1630 5.1630 5.4440 5.4440 6.2636 6.2636 6.3695 6.3695 7.3992 7.3992 7.5091 7.5091 7.9353 7.9353 8.6753 8.6753 8.8741 8.8741 14.6669 14.6669 16.2374 16.2374 17.8763 17.8763 18.5674 18.5674 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.3278 ( 1850 PWs) bands (ev): -10.9149 -10.9149 -10.9149 -10.9149 -8.3601 -8.3601 -8.3601 -8.3601 1.1049 1.1049 1.1049 1.1049 5.2098 5.2098 5.2098 5.2098 5.7212 5.7212 5.7212 5.7212 6.3594 6.3594 6.3594 6.3594 7.7330 7.7330 7.7330 7.7330 8.7475 8.7475 8.7475 8.7475 15.7130 15.7130 15.7130 15.7130 18.5355 18.5355 18.5355 18.5355 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.0000 ( 1854 PWs) bands (ev): -11.7120 -11.7120 -10.1827 -10.1827 -8.3406 -8.3406 -7.9145 -7.9145 -0.4869 -0.4869 1.4874 1.4874 4.3984 4.3984 5.0515 5.0515 6.0361 6.0361 6.3249 6.3249 6.5836 6.5836 7.2419 7.2419 7.7718 7.7718 7.9245 7.9245 9.2393 9.2393 9.3194 9.3194 13.9858 13.9858 15.8922 15.8922 17.2631 17.2631 17.5929 17.5929 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224 0.1093 ( 1859 PWs) bands (ev): -11.5763 -11.5763 -10.1129 -10.1129 -8.6766 -8.6766 -7.9966 -7.9966 -0.1429 -0.1429 1.7790 1.7790 4.3264 4.3264 5.1632 5.1632 5.9188 5.9188 6.3435 6.3435 6.4052 6.4052 7.2900 7.2900 7.5717 7.5717 7.9130 7.9130 8.9822 8.9822 9.0595 9.0595 14.3129 14.3129 15.9494 15.9494 17.5362 17.5362 17.9401 17.9401 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224 0.2186 ( 1857 PWs) bands (ev): -11.1859 -11.1859 -10.1121 -10.1121 -9.0926 -9.0926 -8.3724 -8.3724 0.7329 0.7329 2.2238 2.2238 4.1720 4.1720 5.4753 5.4753 5.7167 5.7167 6.0736 6.0736 6.2758 6.2758 7.1604 7.1604 7.3577 7.3577 7.7320 7.7320 8.5398 8.5398 8.6723 8.6723 15.0075 15.0075 15.9685 15.9685 18.1426 18.1426 18.5772 18.5772 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.3278 ( 1854 PWs) bands (ev): -10.6099 -10.6099 -10.6099 -10.6099 -8.8662 -8.8662 -8.8662 -8.8662 1.7525 1.7525 1.7525 1.7525 4.7545 4.7545 4.7545 4.7545 5.9129 5.9129 5.9129 5.9129 6.6093 6.6093 6.6093 6.6093 7.4691 7.4691 7.4691 7.4691 8.4640 8.4640 8.4640 8.4640 15.6561 15.6561 15.6561 15.6561 18.6640 18.6640 18.6640 18.6640 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.0000 ( 1854 PWs) bands (ev): -11.0295 -11.0295 -11.0295 -11.0295 -8.0970 -8.0970 -8.0970 -8.0970 0.4392 0.4392 0.4392 0.4392 5.4028 5.4028 5.4028 5.4028 5.6343 5.6343 5.6343 5.6343 6.7893 6.7893 6.7893 6.7893 7.8746 7.8746 7.8746 7.8746 9.2643 9.2643 9.2643 9.2643 15.0645 15.0645 15.0645 15.0645 17.5880 17.5880 17.5880 17.5880 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.1093 ( 1856 PWs) bands (ev): -10.9137 -10.9137 -10.9137 -10.9137 -8.3327 -8.3327 -8.3327 -8.3327 0.7922 0.7922 0.7922 0.7922 5.2767 5.2767 5.2767 5.2767 5.7147 5.7147 5.7147 5.7147 6.7538 6.7538 6.7538 6.7538 7.7527 7.7527 7.7527 7.7527 8.9999 8.9999 8.9999 8.9999 15.2201 15.2201 15.2201 15.2201 17.8592 17.8592 17.8592 17.8592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336 0.2186 ( 1842 PWs) bands (ev): -10.6102 -10.6102 -10.6102 -10.6102 -8.8575 -8.8575 -8.8575 -8.8575 1.6112 1.6112 1.6112 1.6112 4.8237 4.8237 4.8237 4.8237 5.9098 5.9098 5.9098 5.9098 6.7674 6.7674 6.7674 6.7674 7.4765 7.4765 7.4765 7.4765 8.4999 8.4999 8.4999 8.4999 15.5054 15.5054 15.5054 15.5054 18.4108 18.4108 18.4108 18.4108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3336-0.3278 ( 1844 PWs) bands (ev): -10.3766 -10.3766 -10.3766 -10.3766 -9.1940 -9.1940 -9.1940 -9.1940 2.1557 2.1557 2.1557 2.1557 4.4221 4.4221 4.4221 4.4221 6.0368 6.0368 6.0368 6.0368 6.8245 6.8245 6.8245 6.8245 7.3097 7.3097 7.3097 7.3097 8.2490 8.2490 8.2490 8.2490 15.6444 15.6444 15.6444 15.6444 18.6831 18.6831 18.6831 18.6831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 1883 PWs) bands (ev): -12.1421 -12.1421 -8.7886 -8.7886 -8.5251 -8.5251 -8.0429 -8.0429 -1.4796 -1.4796 3.2472 3.2472 4.1003 4.1003 4.4826 4.4826 4.5694 4.5694 5.8120 5.8120 6.8024 6.8024 6.8693 6.8693 7.0777 7.0777 9.0905 9.0905 9.1657 9.1657 9.1877 9.1877 13.2343 13.2343 16.6844 16.6844 17.9318 17.9318 18.0474 18.0474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1093 ( 1864 PWs) bands (ev): -11.9973 -11.9973 -9.1327 -9.1327 -8.6946 -8.6946 -7.7952 -7.7952 -1.1708 -1.1708 3.2699 3.2699 3.6764 3.6764 4.4567 4.4567 4.8242 4.8242 5.6205 5.6205 6.9122 6.9122 6.9726 6.9726 7.2598 7.2598 8.7671 8.7671 9.0372 9.0372 9.0611 9.0611 13.7049 13.7049 16.7753 16.7753 18.0541 18.0541 18.3568 18.3568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2186 ( 1860 PWs) bands (ev): -11.5723 -11.5723 -10.0435 -10.0435 -8.4378 -8.4378 -7.8104 -7.8104 -0.3172 -0.3172 2.2929 2.2929 3.5280 3.5280 4.8579 4.8579 5.1865 5.1865 5.5863 5.5863 6.8563 6.8563 7.2165 7.2165 7.2609 7.2609 8.1631 8.1631 8.6919 8.6919 8.9485 8.9485 14.8226 14.8226 16.7448 16.7448 18.4261 18.4261 19.0910 19.0910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.3278 ( 1856 PWs) bands (ev): -10.8994 -10.8994 -10.8988 -10.8988 -8.0962 -8.0962 -8.0914 -8.0914 0.8967 0.8967 0.9006 0.9006 4.0647 4.0647 4.1100 4.1100 6.0521 6.0521 6.0606 6.0606 6.5782 6.5782 6.5959 6.5959 7.6406 7.6406 7.6522 7.6522 8.7652 8.7652 8.7678 8.7678 16.0327 16.0327 16.0342 16.0342 19.0533 19.0533 19.0674 19.0674 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112-0.0000 ( 1860 PWs) bands (ev): -11.9949 -11.9949 -9.2358 -9.2358 -8.4595 -8.4595 -7.9230 -7.9230 -1.1686 -1.1686 2.6804 2.6804 3.9207 3.9207 4.3672 4.3672 5.3909 5.3909 5.7007 5.7007 6.8228 6.8228 7.0415 7.0415 7.1577 7.1577 8.6106 8.6106 9.1383 9.1383 9.2334 9.2334 13.5979 13.5979 16.6735 16.6735 17.8367 17.8367 18.0944 18.0944 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112 0.1093 ( 1860 PWs) bands (ev): -11.8526 -11.8526 -9.3122 -9.3122 -8.7810 -8.7810 -7.8117 -7.8117 -0.8538 -0.8538 2.6183 2.6183 4.0179 4.0179 4.5221 4.5221 5.1133 5.1133 5.5397 5.5397 6.8511 6.8511 7.0700 7.0700 7.2951 7.2951 8.4928 8.4928 8.9372 8.9372 9.1125 9.1125 13.9886 13.9886 16.7059 16.7059 18.0005 18.0005 18.4391 18.4391 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112 0.2186 ( 1861 PWs) bands (ev): -11.4369 -11.4369 -9.9828 -9.9828 -8.6761 -8.6761 -7.9458 -7.9458 -0.0114 -0.0114 2.1633 2.1633 3.8500 3.8500 4.8459 4.8459 5.3573 5.3573 5.4027 5.4027 6.7209 6.7209 7.1237 7.1237 7.2118 7.2118 8.1153 8.1153 8.6977 8.6977 8.9087 8.9087 14.9302 14.9302 16.5866 16.5866 18.5129 18.5129 19.1355 19.1355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1112-0.3278 ( 1864 PWs) bands (ev): -10.7852 -10.7852 -10.7848 -10.7848 -8.3073 -8.3073 -8.3033 -8.3033 1.1095 1.1095 1.1121 1.1121 4.1822 4.1822 4.2257 4.2257 6.0165 6.0165 6.0195 6.0195 6.4104 6.4104 6.4415 6.4415 7.5920 7.5920 7.6020 7.6020 8.7580 8.7580 8.7624 8.7624 15.9518 15.9518 15.9520 15.9520 19.1406 19.1406 19.1508 19.1508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224-0.0000 ( 1859 PWs) bands (ev): -11.5650 -11.5650 -10.0619 -10.0619 -8.2847 -8.2847 -7.9124 -7.9124 -0.4064 -0.4064 1.6169 1.6169 3.8806 3.8806 4.9676 4.9676 5.0483 5.0483 6.2994 6.2994 6.8124 6.8124 7.1753 7.1753 7.3625 7.3625 7.7750 7.7750 9.1064 9.1064 9.2703 9.2703 14.4220 14.4220 16.3511 16.3511 17.9062 17.9062 18.2669 18.2669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224 0.1093 ( 1851 PWs) bands (ev): -11.4319 -11.4319 -9.9964 -9.9964 -8.6065 -8.6065 -7.9799 -7.9799 -0.0872 -0.0872 1.7575 1.7575 4.0459 4.0459 4.9904 4.9904 5.0700 5.0700 5.9440 5.9440 6.7682 6.7682 7.0004 7.0004 7.3504 7.3504 7.8906 7.8906 8.9327 8.9327 9.1382 9.1382 14.6642 14.6642 16.3308 16.3308 18.1499 18.1499 18.5476 18.5476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224 0.2186 ( 1857 PWs) bands (ev): -11.0497 -11.0497 -10.0036 -10.0036 -8.9992 -8.9992 -8.3240 -8.3240 0.7039 0.7039 1.9206 1.9206 4.2819 4.2819 4.7986 4.7986 5.3229 5.3229 5.6624 5.6624 6.3799 6.3799 6.8833 6.8833 7.2049 7.2049 8.0232 8.0232 8.5579 8.5579 8.8450 8.8450 15.2352 15.2352 16.2044 16.2044 18.7258 18.7258 19.1218 19.1218 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2224-0.3278 ( 1856 PWs) bands (ev): -10.4882 -10.4882 -10.4882 -10.4882 -8.7870 -8.7870 -8.7847 -8.7847 1.5543 1.5543 1.5546 1.5546 4.4171 4.4171 4.4480 4.4480 5.7980 5.7980 5.8163 5.8163 6.1993 6.1993 6.2407 6.2407 7.6428 7.6428 7.6496 7.6496 8.5745 8.5745 8.5807 8.5807 15.8281 15.8281 15.8296 15.8296 19.2314 19.2314 19.2344 19.2344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3336 0.0000 ( 1862 PWs) bands (ev): -10.8932 -10.8932 -10.8921 -10.8921 -8.0709 -8.0709 -8.0656 -8.0656 0.5498 0.5498 0.5576 0.5576 4.3057 4.3057 4.3452 4.3452 5.9029 5.9029 5.9088 5.9088 6.9433 6.9433 6.9785 6.9785 7.5386 7.5386 7.5453 7.5453 9.1712 9.1712 9.1767 9.1767 15.4675 15.4675 15.4709 15.4709 18.2064 18.2064 18.2303 18.2303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3336 0.1093 ( 1856 PWs) bands (ev): -10.7805 -10.7805 -10.7796 -10.7796 -8.2900 -8.2900 -8.2856 -8.2856 0.8304 0.8304 0.8361 0.8361 4.3936 4.3936 4.4336 4.4336 5.8210 5.8210 5.8270 5.8270 6.7642 6.7642 6.7999 6.7999 7.5388 7.5388 7.5432 7.5432 9.0262 9.0262 9.0304 9.0304 15.5454 15.5454 15.5486 15.5486 18.4357 18.4357 18.4581 18.4581 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3336 0.2186 ( 1858 PWs) bands (ev): -10.4866 -10.4866 -10.4863 -10.4863 -8.7821 -8.7821 -8.7798 -8.7798 1.4418 1.4418 1.4433 1.4433 4.5263 4.5263 4.5582 4.5582 5.6683 5.6683 5.6796 5.6796 6.3632 6.3632 6.3993 6.3993 7.6535 7.6535 7.6560 7.6560 8.6384 8.6384 8.6405 8.6405 15.7043 15.7043 15.7061 15.7061 18.9431 18.9431 18.9600 18.9600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3336-0.3278 ( 1856 PWs) bands (ev): -10.2628 -10.2628 -10.2628 -10.2628 -9.0982 -9.0982 -9.0982 -9.0982 1.7944 1.7944 1.7944 1.7944 4.5066 4.5066 4.5066 4.5066 5.8490 5.8490 5.8490 5.8490 5.9648 5.9648 5.9648 5.9648 7.8683 7.8683 7.8683 7.8683 8.3040 8.3040 8.3040 8.3040 15.7861 15.7861 15.7861 15.7861 19.2305 19.2305 19.2305 19.2305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 1858 PWs) bands (ev): -11.6915 -11.6915 -8.5397 -8.5397 -8.3138 -8.3138 -8.1544 -8.1544 -1.3661 -1.3661 3.5558 3.5558 3.6877 3.6877 4.3517 4.3517 4.6663 4.6663 4.9821 4.9821 5.5458 5.5458 5.9766 5.9766 6.0243 6.0243 8.8019 8.8019 8.8591 8.8591 8.9042 8.9042 14.3736 14.3736 17.7112 17.7112 19.3176 19.3176 19.5299 19.5300 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1093 ( 1853 PWs) bands (ev): -11.5541 -11.5541 -8.9190 -8.9190 -8.4646 -8.4646 -7.8578 -7.8578 -1.0431 -1.0431 2.8616 2.8616 3.7656 3.7656 4.0100 4.0100 4.6492 4.6492 4.9859 4.9859 5.8677 5.8677 5.9590 5.9590 6.7321 6.7321 8.5200 8.5200 8.8463 8.8463 9.0257 9.0257 14.6163 14.6163 17.6576 17.6576 19.0936 19.0936 19.6211 19.6211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2186 ( 1860 PWs) bands (ev): -11.1529 -11.1529 -9.7377 -9.7377 -8.2644 -8.2644 -7.8250 -7.8250 -0.1790 -0.1790 2.4083 2.4083 2.5576 2.5576 3.2615 3.2615 4.9578 4.9578 5.6862 5.6862 6.0097 6.0097 6.7937 6.7937 7.2525 7.2525 8.2449 8.2449 8.6906 8.6906 8.7966 8.7966 15.3670 15.3670 17.3050 17.3050 19.2750 19.2750 19.7725 19.7725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.3278 ( 1854 PWs) bands (ev): -10.5246 -10.5246 -10.5227 -10.5227 -8.0146 -8.0146 -8.0068 -8.0068 1.0243 1.0243 1.0298 1.0298 2.6957 2.6957 2.7437 2.7437 5.2898 5.2898 5.2913 5.2913 7.0124 7.0124 7.0240 7.0240 7.6916 7.6916 7.7088 7.7088 8.5398 8.5398 8.5400 8.5400 16.4303 16.4303 16.4359 16.4359 19.7506 19.7506 19.7977 19.7977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1112-0.0000 ( 1855 PWs) bands (ev): -11.5501 -11.5501 -8.9696 -8.9696 -8.2691 -8.2691 -8.0100 -8.0100 -1.0392 -1.0392 3.0537 3.0537 3.2426 3.2426 4.0515 4.0515 4.6998 4.6998 5.3895 5.3895 5.6400 5.6400 6.3712 6.3712 6.4404 6.4404 8.5238 8.5238 8.7637 8.7637 9.0353 9.0353 14.6166 14.6166 17.6177 17.6177 19.2973 19.2973 19.6611 19.6632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1112 0.1093 ( 1853 PWs) bands (ev): -11.4157 -11.4157 -9.0732 -9.0732 -8.5516 -8.5516 -7.8630 -7.8630 -0.7448 -0.7448 2.2819 2.2819 3.7612 3.7612 4.3925 4.3925 4.4697 4.4697 4.8585 4.8585 5.8737 5.8737 6.1355 6.1355 7.1167 7.1167 8.4339 8.4339 8.7617 8.7617 9.0326 9.0326 14.7994 14.7994 17.4488 17.4488 19.1906 19.1906 19.7182 19.7182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1112 0.2186 ( 1854 PWs) bands (ev): -11.0248 -11.0248 -9.6870 -9.6870 -8.4658 -8.4658 -7.9271 -7.9271 0.0106 0.0106 1.6621 1.6621 3.3375 3.3375 3.6369 3.6369 4.7730 4.7730 5.3867 5.3867 5.8736 5.8736 6.8171 6.8171 7.4629 7.4629 8.2208 8.2208 8.6304 8.6304 8.8871 8.8871 15.3713 15.3713 16.9507 16.9507 19.5258 19.5258 20.0377 20.0377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1112-0.3278 ( 1866 PWs) bands (ev): -10.4196 -10.4196 -10.4179 -10.4179 -8.1854 -8.1854 -8.1789 -8.1789 0.9267 0.9267 0.9333 0.9333 3.1393 3.1393 3.1828 3.1828 5.0646 5.0646 5.0681 5.0681 6.9320 6.9320 6.9540 6.9540 7.6377 7.6377 7.6494 7.6494 8.6661 8.6661 8.6694 8.6694 16.1968 16.1968 16.1973 16.1973 20.1280 20.1280 20.1411 20.1411 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2224-0.0000 ( 1845 PWs) bands (ev): -11.1388 -11.1388 -9.7256 -9.7256 -8.1555 -8.1555 -7.9579 -7.9579 -0.2151 -0.2151 1.9633 1.9633 2.8888 2.8888 3.4143 3.4143 4.9587 4.9587 5.6135 5.6135 6.1508 6.1508 6.9599 6.9599 7.0222 7.0222 7.9430 7.9430 8.7687 8.7687 9.0761 9.0761 15.2920 15.2920 17.1604 17.1604 19.1706 19.1706 19.8258 19.8258 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2224 0.1093 ( 1845 PWs) bands (ev): -11.0148 -11.0148 -9.6760 -9.6760 -8.4357 -8.4357 -7.9762 -7.9762 -0.0191 -0.0191 1.5491 1.5491 3.4270 3.4270 3.7514 3.7514 4.7172 4.7172 5.3013 5.3013 5.9974 5.9974 6.7766 6.7766 7.4976 7.4976 7.9453 7.9453 8.7345 8.7345 9.0708 9.0708 15.3199 15.3199 16.8649 16.8649 19.3907 19.3907 19.9635 19.9635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2224 0.2186 ( 1862 PWs) bands (ev): -10.6611 -10.6611 -9.7106 -9.7106 -8.7497 -8.7497 -8.2219 -8.2219 0.4270 0.4270 1.1561 1.1561 3.7658 3.7658 4.3577 4.3577 4.6048 4.6048 4.8626 4.8626 5.7201 5.7201 7.1729 7.1729 7.3450 7.3450 8.1655 8.1655 8.5677 8.5677 8.9455 8.9455 15.4958 15.4958 16.3351 16.3351 19.9888 19.9888 20.3557 20.3558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2224-0.3278 ( 1870 PWs) bands (ev): -10.1499 -10.1499 -10.1491 -10.1491 -8.5822 -8.5822 -8.5785 -8.5785 0.8464 0.8464 0.8509 0.8509 3.9914 3.9914 4.0171 4.0171 4.7368 4.7368 4.7529 4.7529 6.4568 6.4568 6.4892 6.4892 7.8536 7.8536 7.8604 7.8604 8.6823 8.6823 8.6887 8.6887 15.8609 15.8609 15.8646 15.8646 20.4770 20.4770 20.4937 20.4937 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3336 0.0000 ( 1852 PWs) bands (ev): -10.5026 -10.5026 -10.4998 -10.4998 -8.0327 -8.0327 -8.0238 -8.0238 0.8346 0.8346 0.8478 0.8478 2.9158 2.9158 2.9623 2.9623 5.3282 5.3282 5.3334 5.3334 7.0239 7.0239 7.0326 7.0326 7.2455 7.2455 7.2581 7.2581 8.9722 8.9722 8.9795 8.9795 16.2543 16.2543 16.2553 16.2553 19.4120 19.4120 19.5486 19.5486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3336 0.1093 ( 1862 PWs) bands (ev): -10.4011 -10.4011 -10.3987 -10.3987 -8.2013 -8.2013 -8.1938 -8.1938 0.8069 0.8069 0.8180 0.8180 3.3151 3.3151 3.3603 3.3603 5.0211 5.0211 5.0264 5.0264 6.9509 6.9509 6.9767 6.9767 7.3742 7.3742 7.3754 7.3754 8.9510 8.9510 8.9572 8.9572 16.0725 16.0725 16.0784 16.0784 19.6721 19.6721 19.7710 19.7710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3336 0.2186 ( 1870 PWs) bands (ev): -10.1414 -10.1414 -10.1401 -10.1401 -8.5902 -8.5902 -8.5861 -8.5861 0.8130 0.8130 0.8191 0.8191 4.1641 4.1641 4.1900 4.1900 4.5769 4.5769 4.5970 4.5970 6.4597 6.4597 6.4931 6.4931 7.8033 7.8033 7.8056 7.8056 8.7689 8.7689 8.7729 8.7729 15.8251 15.8251 15.8315 15.8315 20.1666 20.1666 20.2084 20.2084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3336-0.3278 ( 1860 PWs) bands (ev): -9.9512 -9.9512 -9.9512 -9.9512 -8.8412 -8.8412 -8.8412 -8.8412 0.8404 0.8404 0.8404 0.8404 4.2069 4.2069 4.2069 4.2069 5.0584 5.0584 5.0584 5.0584 5.9293 5.9293 5.9293 5.9293 8.2330 8.2330 8.2330 8.2330 8.4291 8.4291 8.4291 8.4291 15.7471 15.7471 15.7471 15.7471 20.4480 20.4480 20.4480 20.4480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 1862 PWs) bands (ev): -10.9858 -10.9858 -8.5242 -8.5242 -8.2204 -8.2204 -8.0629 -8.0629 -1.0599 -1.0599 2.5065 2.5065 3.3842 3.3842 4.2391 4.2391 4.2649 4.2649 4.4522 4.4522 5.2738 5.2738 5.5909 5.5909 5.6526 5.6526 8.2320 8.2320 8.2668 8.2668 8.5451 8.5451 15.2593 15.2593 17.8018 17.8018 19.8858 19.8858 21.1410 21.1410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1093 ( 1862 PWs) bands (ev): -10.8648 -10.8648 -8.8000 -8.8000 -8.1835 -8.1835 -7.9939 -7.9939 -0.8074 -0.8074 2.1538 2.1538 2.7180 2.7180 3.9760 3.9760 4.2356 4.2356 4.5529 4.5529 5.2405 5.2405 6.1419 6.1419 6.4551 6.4551 8.0629 8.0629 8.4632 8.4632 8.6094 8.6094 15.3808 15.3808 17.6423 17.6423 19.4577 19.4577 21.0135 21.0135 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2186 ( 1857 PWs) bands (ev): -10.5161 -10.5161 -9.3660 -9.3660 -8.0930 -8.0930 -7.9559 -7.9559 -0.1423 -0.1423 1.4869 1.4869 2.1349 2.1349 2.8448 2.8448 4.1928 4.1928 4.5154 4.5154 6.4116 6.4116 7.0039 7.0039 7.1319 7.1319 8.0718 8.0718 8.2866 8.2866 8.7679 8.7679 15.7748 15.7748 17.1663 17.1663 19.0015 19.0015 20.2063 20.2063 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3278 ( 1862 PWs) bands (ev): -9.9892 -9.9892 -9.9839 -9.9839 -8.0027 -8.0027 -7.9957 -7.9957 0.7104 0.7104 0.7161 0.7161 2.0980 2.0980 2.1528 2.1528 4.3361 4.3361 4.3385 4.3385 7.1122 7.1122 7.1218 7.1218 7.8552 7.8552 7.8673 7.8673 8.4202 8.4202 8.4208 8.4208 16.4462 16.4462 16.4576 16.4576 19.1967 19.1967 19.3297 19.3297 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.0000 ( 1857 PWs) bands (ev): -10.8568 -10.8568 -8.7316 -8.7316 -8.2137 -8.2137 -8.0602 -8.0602 -0.7732 -0.7732 2.3174 2.3174 2.8896 2.8896 3.4883 3.4883 4.4226 4.4226 4.5094 4.5094 5.3798 5.3798 5.9284 5.9284 6.4337 6.4337 8.0291 8.0291 8.2737 8.2737 8.7585 8.7585 15.4775 15.4775 17.7301 17.7301 19.7124 19.7124 21.1698 21.1698 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112 0.1093 ( 1855 PWs) bands (ev): -10.7396 -10.7396 -8.8765 -8.8765 -8.2805 -8.2805 -8.0050 -8.0050 -0.6189 -0.6189 1.8455 1.8455 2.4738 2.4738 3.9141 3.9141 4.1669 4.1669 4.8569 4.8569 5.0858 5.0858 6.1629 6.1629 7.0402 7.0402 8.0176 8.0176 8.4217 8.4217 8.7411 8.7411 15.4839 15.4839 17.4216 17.4216 19.4118 19.4118 21.2460 21.2460 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112 0.2186 ( 1864 PWs) bands (ev): -10.4037 -10.4037 -9.3319 -9.3319 -8.2272 -8.2272 -8.0116 -8.0116 -0.2241 -0.2241 0.9713 0.9713 2.4669 2.4669 3.4747 3.4747 3.8299 3.8299 4.5439 4.5439 6.2302 6.2302 6.9608 6.9608 7.5108 7.5108 8.0633 8.0633 8.4328 8.4328 8.7489 8.7489 15.6016 15.6016 16.6793 16.6793 19.3945 19.3945 20.7176 20.7176 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.3278 ( 1862 PWs) bands (ev): -9.9030 -9.9030 -9.8983 -9.8983 -8.1063 -8.1063 -8.1005 -8.1005 0.2972 0.2972 0.3076 0.3076 2.7393 2.7393 2.7854 2.7854 4.1313 4.1313 4.1333 4.1333 7.1699 7.1699 7.1863 7.1863 7.8191 7.8191 7.8297 7.8297 8.5253 8.5253 8.5285 8.5285 16.0022 16.0022 16.0044 16.0044 19.8080 19.8080 19.9197 19.9197 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.0000 ( 1858 PWs) bands (ev): -10.4852 -10.4852 -9.2766 -9.2766 -8.1600 -8.1600 -8.0643 -8.0643 -0.0170 -0.0170 1.9341 1.9341 2.2933 2.2933 2.3766 2.3766 4.3688 4.3688 4.4300 4.4300 6.3152 6.3152 6.4373 6.4373 6.8530 6.8530 7.9633 7.9633 8.5149 8.5149 8.8264 8.8264 16.0450 16.0450 17.4366 17.4366 19.3719 19.3719 20.1158 20.1158 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224 0.1093 ( 1857 PWs) bands (ev): -10.3811 -10.3811 -9.2639 -9.2639 -8.2977 -8.2977 -8.0682 -8.0682 -0.1500 -0.1500 1.1071 1.1071 2.5237 2.5237 3.4749 3.4749 3.7792 3.7792 4.5572 4.5572 6.1084 6.1084 6.6346 6.6346 7.3490 7.3490 7.9752 7.9752 8.5108 8.5108 8.8552 8.8552 15.7750 15.7750 16.8802 16.8802 19.5335 19.5335 20.8693 20.8693 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224 0.2186 ( 1866 PWs) bands (ev): -10.0902 -10.0902 -9.3502 -9.3502 -8.4418 -8.4418 -8.1783 -8.1783 -0.2626 -0.2626 0.3155 0.3155 3.2495 3.2495 3.4393 3.4393 3.5333 3.5333 5.1967 5.1967 5.7505 5.7505 7.3177 7.3177 7.5524 7.5524 8.1268 8.1268 8.5201 8.5201 8.8448 8.8448 15.4180 15.4180 15.9768 15.9768 20.1699 20.1699 21.2643 21.2643 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.3278 ( 1854 PWs) bands (ev): -9.6900 -9.6900 -9.6869 -9.6869 -8.3556 -8.3556 -8.3528 -8.3528 -0.1316 -0.1316 -0.1246 -0.1246 3.1630 3.1630 3.1767 3.1767 4.4858 4.4858 4.5098 4.5098 6.7540 6.7540 6.7808 6.7808 8.0240 8.0240 8.0304 8.0304 8.6657 8.6657 8.6717 8.6717 15.4457 15.4457 15.4515 15.4515 20.7914 20.7914 20.8670 20.8670 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3336 0.0000 ( 1856 PWs) bands (ev): -9.9264 -9.9264 -9.9201 -9.9201 -8.1023 -8.1023 -8.0933 -8.0933 1.0107 1.0107 1.0184 1.0184 1.9924 1.9924 2.0531 2.0531 4.3726 4.3726 4.3745 4.3745 6.6353 6.6353 6.6362 6.6362 7.4581 7.4581 7.4713 7.4713 8.7986 8.7986 8.8064 8.8064 16.7983 16.7983 16.8068 16.8068 19.2626 19.2626 19.4850 19.4850 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3336 0.1093 ( 1852 PWs) bands (ev): -9.8502 -9.8502 -9.8446 -9.8446 -8.1869 -8.1869 -8.1795 -8.1795 0.4307 0.4307 0.4470 0.4470 2.8193 2.8193 2.8643 2.8643 4.0515 4.0515 4.0567 4.0567 7.0223 7.0223 7.0305 7.0305 7.3337 7.3337 7.3428 7.3428 8.8152 8.8152 8.8227 8.8227 16.2592 16.2592 16.2718 16.2718 19.9242 19.9242 20.1137 20.1137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3336 0.2186 ( 1868 PWs) bands (ev): -9.6656 -9.6656 -9.6620 -9.6620 -8.3897 -8.3897 -8.3857 -8.3857 -0.0989 -0.0989 -0.0885 -0.0885 3.2228 3.2228 3.2271 3.2271 4.4305 4.4305 4.4710 4.4710 6.7089 6.7089 6.7382 6.7382 7.8419 7.8419 7.8459 7.8459 8.7709 8.7709 8.7771 8.7771 15.5414 15.5414 15.5551 15.5551 20.8814 20.8814 20.9913 20.9913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3336-0.3278 ( 1872 PWs) bands (ev): -9.5439 -9.5439 -9.5439 -9.5439 -8.5189 -8.5189 -8.5189 -8.5189 -0.2701 -0.2701 -0.2701 -0.2701 3.0507 3.0507 3.0507 3.0507 5.3770 5.3770 5.3770 5.3770 6.0634 6.0634 6.0634 6.0634 8.3427 8.3427 8.3427 8.3427 8.5571 8.5571 8.5571 8.5571 15.2786 15.2786 15.2786 15.2786 21.1108 21.1108 21.1108 21.1108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 1846 PWs) bands (ev): -10.1114 -10.1114 -9.2213 -9.2213 -7.9687 -7.9687 -7.9113 -7.9113 -0.3444 -0.3444 0.8728 0.8728 3.6320 3.6320 3.6349 3.6349 3.7444 3.7444 4.4511 4.4511 5.1189 5.1189 5.6095 5.6095 6.4961 6.4961 7.4019 7.4019 7.9160 7.9160 8.1112 8.1112 16.0799 16.0799 17.0151 17.0151 20.9468 20.9468 22.0597 22.0597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1093 ( 1861 PWs) bands (ev): -10.0255 -10.0255 -9.2220 -9.2220 -7.9909 -7.9909 -7.9788 -7.9788 -0.2683 -0.2683 0.7269 0.7269 3.0491 3.0491 3.6149 3.6149 3.6579 3.6579 3.7398 3.7398 5.8955 5.8955 6.3205 6.3205 6.8501 6.8501 7.5205 7.5205 8.0416 8.0416 8.0557 8.0557 16.0934 16.0934 16.9093 16.9093 20.2070 20.2070 21.0335 21.0335 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2186 ( 1857 PWs) bands (ev): -9.7931 -9.7931 -9.2841 -9.2841 -8.0972 -8.0972 -8.0522 -8.0522 -0.0450 -0.0450 0.4681 0.4681 2.2797 2.2797 2.6234 2.6234 3.7314 3.7314 3.8602 3.8602 6.8055 6.8055 6.8745 6.8745 7.4982 7.4982 7.7557 7.7557 8.1088 8.1088 8.4746 8.4746 16.1395 16.1395 16.6280 16.6280 19.2126 19.2126 19.7381 19.7381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.3278 ( 1856 PWs) bands (ev): -9.5039 -9.5039 -9.4929 -9.4929 -8.1181 -8.1181 -8.1164 -8.1164 0.2316 0.2316 0.2358 0.2358 2.0529 2.0529 2.1169 2.1169 3.8404 3.8404 3.8490 3.8490 7.0109 7.0109 7.0243 7.0243 7.8186 7.8186 7.8276 7.8276 8.5520 8.5520 8.5551 8.5551 16.3039 16.3039 16.3175 16.3175 18.8977 18.8977 19.0490 19.0490 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1112-0.0000 ( 1850 PWs) bands (ev): -10.0071 -10.0071 -9.1731 -9.1731 -8.0972 -8.0972 -7.9747 -7.9747 -0.1787 -0.1787 0.8683 0.8683 2.9269 2.9269 3.2133 3.2133 4.0383 4.0383 4.1142 4.1142 5.7270 5.7270 5.9108 5.9108 6.5832 6.5832 7.2748 7.2748 8.1206 8.1206 8.4099 8.4099 16.2463 16.2463 17.0662 17.0662 20.2972 20.2972 20.9607 20.9607 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1112 0.1093 ( 1863 PWs) bands (ev): -9.9269 -9.9269 -9.1772 -9.1772 -8.1221 -8.1221 -8.0080 -8.0080 -0.3589 -0.3589 0.8834 0.8834 2.4089 2.4089 3.2913 3.2913 3.4561 3.4561 4.8051 4.8051 5.4497 5.4497 6.5857 6.5857 7.0430 7.0430 7.4886 7.4886 8.1350 8.1350 8.3732 8.3732 16.0161 16.0161 16.9438 16.9438 19.5890 19.5890 21.5381 21.5381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1112 0.2186 ( 1871 PWs) bands (ev): -9.7116 -9.7116 -9.2423 -9.2423 -8.1671 -8.1671 -8.0792 -8.0792 -0.4723 -0.4723 0.3565 0.3565 2.3531 2.3531 2.9730 2.9730 3.2656 3.2656 4.4146 4.4146 6.5138 6.5138 7.1838 7.1838 7.5754 7.5754 7.8886 7.8886 8.2531 8.2531 8.4709 8.4709 15.7012 15.7012 16.3148 16.3148 19.3094 19.3094 20.5250 20.5250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1112-0.3278 ( 1866 PWs) bands (ev): -9.4465 -9.4465 -9.4365 -9.4365 -8.1509 -8.1509 -8.1499 -8.1499 -0.2302 -0.2302 -0.2212 -0.2212 2.4889 2.4889 2.5373 2.5373 3.8303 3.8303 3.8320 3.8320 7.1740 7.1740 7.1920 7.1920 7.8931 7.8931 7.9017 7.9017 8.5223 8.5223 8.5282 8.5282 15.7372 15.7372 15.7418 15.7418 19.5580 19.5580 19.6766 19.6766 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2224-0.0000 ( 1857 PWs) bands (ev): -9.7180 -9.7180 -9.1182 -9.1182 -8.3467 -8.3467 -8.1468 -8.1468 0.2735 0.2735 0.8923 0.8923 2.2173 2.2173 2.3879 2.3879 3.9112 3.9112 3.9174 3.9174 6.0964 6.0964 6.3397 6.3397 6.9495 6.9495 7.5795 7.5795 8.5533 8.5533 8.6735 8.6735 16.6171 16.6171 17.1213 17.1213 19.3900 19.3900 19.7134 19.7134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2224 0.1093 ( 1858 PWs) bands (ev): -9.6568 -9.6568 -9.1263 -9.1263 -8.3324 -8.3324 -8.1548 -8.1548 -0.3193 -0.3193 0.6190 0.6190 2.2993 2.2993 2.9741 2.9741 3.2137 3.2137 4.5977 4.5977 6.0716 6.0716 6.8940 6.8940 7.0500 7.0500 7.7251 7.7251 8.4966 8.4966 8.6931 8.6931 15.9883 15.9883 16.6828 16.6828 19.3756 19.3756 20.7711 20.7711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2224 0.2186 ( 1864 PWs) bands (ev): -9.4984 -9.4984 -9.1784 -9.1784 -8.2913 -8.2913 -8.1826 -8.1826 -0.8104 -0.8104 -0.2628 -0.2628 2.5970 2.5970 2.7295 2.7295 3.5306 3.5306 5.5528 5.5528 5.8821 5.8821 7.4505 7.4505 7.5881 7.5881 8.0075 8.0075 8.4709 8.4709 8.7124 8.7124 15.2599 15.2599 15.6304 15.6304 19.9904 19.9904 21.2541 21.2542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2224-0.3278 ( 1872 PWs) bands (ev): -9.3153 -9.3153 -9.3087 -9.3087 -8.2334 -8.2334 -8.2333 -8.2333 -0.7998 -0.7998 -0.7932 -0.7932 2.4706 2.4706 2.4843 2.4843 4.6649 4.6649 4.6900 4.6900 6.9287 6.9287 6.9550 6.9550 8.1026 8.1026 8.1087 8.1087 8.6233 8.6233 8.6301 8.6301 15.0554 15.0554 15.0628 15.0628 20.4711 20.4711 20.5342 20.5342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3336-0.0000 ( 1856 PWs) bands (ev): -9.3437 -9.3437 -9.3304 -9.3304 -8.3485 -8.3485 -8.3456 -8.3456 0.7895 0.7895 0.7942 0.7942 1.8474 1.8474 1.9157 1.9157 3.8596 3.8596 3.8636 3.8636 6.1412 6.1412 6.1494 6.1494 7.7558 7.7558 7.7599 7.7599 8.6606 8.6606 8.6711 8.6711 16.9809 16.9809 16.9962 16.9962 18.9666 18.9666 19.1859 19.1859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3336 0.1093 ( 1858 PWs) bands (ev): -9.3181 -9.3181 -9.3065 -9.3065 -8.3336 -8.3336 -8.3310 -8.3310 0.0320 0.0320 0.0493 0.0493 2.5488 2.5488 2.5846 2.5846 3.7484 3.7484 3.7676 3.7676 6.6518 6.6518 6.6628 6.6628 7.6191 7.6191 7.6232 7.6232 8.7043 8.7043 8.7142 8.7142 16.2243 16.2243 16.2437 16.2437 19.7545 19.7545 19.9196 19.9196 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3336 0.2186 ( 1870 PWs) bands (ev): -9.2651 -9.2651 -9.2582 -9.2582 -8.3031 -8.3031 -8.3014 -8.3014 -0.7335 -0.7335 -0.7219 -0.7219 2.4928 2.4928 2.4974 2.4974 4.6689 4.6689 4.7121 4.7121 6.8404 6.8404 6.8704 6.8704 7.8272 7.8272 7.8342 7.8342 8.7334 8.7334 8.7422 8.7422 15.2456 15.2456 15.2645 15.2645 20.6346 20.6346 20.7140 20.7140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3336-0.3278 ( 1860 PWs) bands (ev): -9.2357 -9.2357 -9.2357 -9.2357 -8.2869 -8.2869 -8.2869 -8.2869 -1.0099 -1.0099 -1.0099 -1.0099 2.3216 2.3216 2.3216 2.3216 5.6860 5.6860 5.6860 5.6860 6.2122 6.2122 6.2122 6.2122 8.3210 8.3210 8.3210 8.3210 8.6328 8.6328 8.6328 8.6328 14.8580 14.8580 14.8580 14.8580 20.7863 20.7863 20.7863 20.7863 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.1093 ( 1869 PWs) bands (ev): -12.0029 -12.0029 -9.4060 -9.4060 -8.8680 -8.8680 -7.8097 -7.8097 -0.9055 -0.9055 2.7190 2.7190 3.9023 3.9023 4.7963 4.7963 4.9916 4.9916 6.6565 6.6565 6.8823 6.8823 7.4592 7.4592 7.9784 7.9784 8.1647 8.1647 8.9842 8.9842 9.0534 9.0534 13.5709 13.5709 16.2057 16.2057 17.3239 17.3239 17.8407 17.8407 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.2186 ( 1860 PWs) bands (ev): -11.5799 -11.5799 -10.0925 -10.0925 -8.7574 -8.7574 -7.9676 -7.9676 -0.0575 -0.0575 2.2839 2.2839 4.1655 4.1655 5.1630 5.1630 5.4440 5.4440 6.2636 6.2636 6.3695 6.3695 7.3992 7.3992 7.5091 7.5091 7.9353 7.9353 8.6753 8.6753 8.8741 8.8741 14.6669 14.6669 16.2374 16.2374 17.8763 17.8763 18.5674 18.5674 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.1093 ( 1859 PWs) bands (ev): -11.5763 -11.5763 -10.1129 -10.1129 -8.6766 -8.6766 -7.9966 -7.9966 -0.1429 -0.1429 1.7790 1.7790 4.3264 4.3264 5.1632 5.1632 5.9188 5.9188 6.3435 6.3435 6.4052 6.4052 7.2900 7.2900 7.5717 7.5717 7.9130 7.9130 8.9822 8.9822 9.0595 9.0595 14.3129 14.3129 15.9494 15.9494 17.5362 17.5362 17.9401 17.9401 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.2186 ( 1857 PWs) bands (ev): -11.1859 -11.1859 -10.1121 -10.1121 -9.0926 -9.0926 -8.3724 -8.3724 0.7329 0.7329 2.2238 2.2238 4.1720 4.1720 5.4753 5.4753 5.7167 5.7167 6.0736 6.0736 6.2758 6.2758 7.1604 7.1604 7.3577 7.3577 7.7320 7.7320 8.5398 8.5398 8.6723 8.6723 15.0075 15.0075 15.9685 15.9685 18.1426 18.1426 18.5772 18.5772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.1112-0.1093 ( 1860 PWs) bands (ev): -11.8526 -11.8526 -9.3122 -9.3122 -8.7810 -8.7810 -7.8117 -7.8117 -0.8538 -0.8538 2.6183 2.6183 4.0179 4.0179 4.5221 4.5221 5.1133 5.1133 5.5397 5.5397 6.8511 6.8511 7.0700 7.0700 7.2951 7.2951 8.4928 8.4928 8.9372 8.9372 9.1125 9.1125 13.9886 13.9886 16.7059 16.7059 18.0005 18.0005 18.4391 18.4391 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.1112-0.2186 ( 1861 PWs) bands (ev): -11.4369 -11.4369 -9.9828 -9.9828 -8.6761 -8.6761 -7.9458 -7.9458 -0.0114 -0.0114 2.1633 2.1633 3.8500 3.8500 4.8459 4.8459 5.3573 5.3573 5.4027 5.4027 6.7209 6.7209 7.1237 7.1237 7.2118 7.2118 8.1153 8.1153 8.6977 8.6977 8.9087 8.9087 14.9302 14.9302 16.5866 16.5866 18.5129 18.5129 19.1355 19.1355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2224-0.1093 ( 1851 PWs) bands (ev): -11.4319 -11.4319 -9.9964 -9.9964 -8.6065 -8.6065 -7.9799 -7.9799 -0.0872 -0.0872 1.7575 1.7575 4.0458 4.0458 4.9904 4.9904 5.0700 5.0700 5.9440 5.9440 6.7682 6.7682 7.0004 7.0004 7.3504 7.3504 7.8906 7.8906 8.9327 8.9327 9.1382 9.1382 14.6642 14.6642 16.3308 16.3308 18.1499 18.1499 18.5476 18.5476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2224-0.2186 ( 1857 PWs) bands (ev): -11.0497 -11.0497 -10.0036 -10.0036 -8.9992 -8.9992 -8.3239 -8.3239 0.7039 0.7039 1.9206 1.9206 4.2819 4.2819 4.7986 4.7986 5.3229 5.3229 5.6624 5.6624 6.3799 6.3799 6.8833 6.8833 7.2049 7.2049 8.0232 8.0232 8.5579 8.5579 8.8450 8.8450 15.2352 15.2352 16.2044 16.2044 18.7258 18.7258 19.1218 19.1218 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.1112-0.1093 ( 1853 PWs) bands (ev): -11.4157 -11.4157 -9.0732 -9.0732 -8.5516 -8.5516 -7.8630 -7.8630 -0.7448 -0.7448 2.2819 2.2819 3.7612 3.7612 4.3925 4.3925 4.4697 4.4697 4.8585 4.8585 5.8737 5.8737 6.1355 6.1355 7.1167 7.1167 8.4339 8.4339 8.7617 8.7617 9.0326 9.0326 14.7994 14.7994 17.4488 17.4488 19.1906 19.1906 19.7182 19.7182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.1112-0.2186 ( 1854 PWs) bands (ev): -11.0248 -11.0248 -9.6870 -9.6870 -8.4658 -8.4658 -7.9271 -7.9271 0.0106 0.0106 1.6621 1.6621 3.3375 3.3375 3.6369 3.6369 4.7730 4.7730 5.3867 5.3867 5.8736 5.8736 6.8171 6.8171 7.4629 7.4629 8.2208 8.2208 8.6304 8.6304 8.8871 8.8871 15.3713 15.3713 16.9507 16.9507 19.5258 19.5258 20.0377 20.0377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2224-0.1093 ( 1845 PWs) bands (ev): -11.0148 -11.0148 -9.6760 -9.6760 -8.4357 -8.4357 -7.9762 -7.9762 -0.0191 -0.0191 1.5491 1.5491 3.4270 3.4270 3.7514 3.7514 4.7172 4.7172 5.3013 5.3013 5.9974 5.9974 6.7766 6.7766 7.4976 7.4976 7.9453 7.9453 8.7345 8.7345 9.0708 9.0708 15.3199 15.3199 16.8649 16.8649 19.3907 19.3907 19.9635 19.9635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2224-0.2186 ( 1862 PWs) bands (ev): -10.6611 -10.6611 -9.7106 -9.7106 -8.7497 -8.7497 -8.2219 -8.2219 0.4270 0.4270 1.1561 1.1561 3.7658 3.7658 4.3577 4.3577 4.6048 4.6048 4.8626 4.8626 5.7201 5.7201 7.1729 7.1729 7.3450 7.3450 8.1655 8.1655 8.5677 8.5677 8.9455 8.9455 15.4958 15.4958 16.3351 16.3351 19.9888 19.9888 20.3558 20.3558 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.1093 ( 1855 PWs) bands (ev): -10.7396 -10.7396 -8.8765 -8.8765 -8.2805 -8.2805 -8.0050 -8.0050 -0.6189 -0.6189 1.8455 1.8455 2.4738 2.4738 3.9141 3.9141 4.1669 4.1669 4.8569 4.8569 5.0858 5.0858 6.1629 6.1629 7.0402 7.0402 8.0176 8.0176 8.4217 8.4217 8.7411 8.7411 15.4839 15.4839 17.4216 17.4216 19.4118 19.4118 21.2460 21.2460 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1112-0.2186 ( 1864 PWs) bands (ev): -10.4037 -10.4037 -9.3319 -9.3319 -8.2272 -8.2272 -8.0116 -8.0116 -0.2241 -0.2241 0.9713 0.9713 2.4669 2.4669 3.4747 3.4747 3.8299 3.8299 4.5439 4.5439 6.2302 6.2302 6.9608 6.9608 7.5108 7.5108 8.0633 8.0633 8.4328 8.4328 8.7489 8.7489 15.6016 15.6016 16.6793 16.6793 19.3945 19.3945 20.7176 20.7176 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.1093 ( 1857 PWs) bands (ev): -10.3811 -10.3811 -9.2639 -9.2639 -8.2977 -8.2977 -8.0682 -8.0682 -0.1500 -0.1500 1.1071 1.1071 2.5237 2.5237 3.4749 3.4749 3.7792 3.7792 4.5572 4.5572 6.1084 6.1084 6.6346 6.6346 7.3490 7.3490 7.9752 7.9752 8.5108 8.5108 8.8552 8.8552 15.7750 15.7750 16.8802 16.8802 19.5335 19.5335 20.8693 20.8693 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2224-0.2186 ( 1866 PWs) bands (ev): -10.0902 -10.0902 -9.3502 -9.3502 -8.4418 -8.4418 -8.1783 -8.1783 -0.2626 -0.2626 0.3155 0.3155 3.2495 3.2495 3.4393 3.4393 3.5333 3.5333 5.1967 5.1967 5.7505 5.7505 7.3177 7.3177 7.5524 7.5524 8.1268 8.1268 8.5201 8.5201 8.8448 8.8448 15.4180 15.4180 15.9768 15.9768 20.1699 20.1699 21.2643 21.2643 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.1112-0.1093 ( 1863 PWs) bands (ev): -9.9269 -9.9269 -9.1772 -9.1772 -8.1221 -8.1221 -8.0080 -8.0080 -0.3589 -0.3589 0.8834 0.8834 2.4089 2.4089 3.2913 3.2913 3.4561 3.4561 4.8051 4.8051 5.4497 5.4497 6.5857 6.5857 7.0430 7.0430 7.4886 7.4886 8.1350 8.1350 8.3732 8.3732 16.0161 16.0161 16.9438 16.9438 19.5890 19.5890 21.5381 21.5381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.1112-0.2186 ( 1871 PWs) bands (ev): -9.7116 -9.7116 -9.2423 -9.2423 -8.1671 -8.1671 -8.0792 -8.0792 -0.4723 -0.4723 0.3565 0.3565 2.3531 2.3531 2.9730 2.9730 3.2656 3.2656 4.4146 4.4146 6.5138 6.5138 7.1838 7.1838 7.5754 7.5754 7.8886 7.8886 8.2531 8.2531 8.4709 8.4709 15.7012 15.7012 16.3148 16.3148 19.3094 19.3094 20.5250 20.5250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.2224-0.1093 ( 1858 PWs) bands (ev): -9.6568 -9.6568 -9.1263 -9.1263 -8.3324 -8.3324 -8.1548 -8.1548 -0.3193 -0.3193 0.6190 0.6190 2.2993 2.2993 2.9741 2.9741 3.2137 3.2137 4.5977 4.5977 6.0716 6.0716 6.8940 6.8940 7.0500 7.0500 7.7251 7.7251 8.4966 8.4966 8.6931 8.6931 15.9883 15.9883 16.6828 16.6828 19.3756 19.3756 20.7711 20.7711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.2224-0.2186 ( 1864 PWs) bands (ev): -9.4984 -9.4984 -9.1784 -9.1784 -8.2913 -8.2913 -8.1826 -8.1826 -0.8104 -0.8104 -0.2628 -0.2628 2.5970 2.5970 2.7295 2.7295 3.5306 3.5306 5.5528 5.5528 5.8821 5.8821 7.4505 7.4505 7.5881 7.5881 8.0075 8.0075 8.4709 8.4709 8.7124 8.7124 15.2599 15.2599 15.6304 15.6304 19.9904 19.9904 21.2541 21.2542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3336 ev ! total energy = -153.17221013 Ry Harris-Foulkes estimate = -153.17221014 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.59137253 Ry hartree contribution = 32.84932309 Ry xc contribution = -43.99941570 Ry ewald contribution = -125.43074499 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file GeO2.save init_run : 2.78s CPU 3.16s WALL ( 1 calls) electrons : 141.68s CPU 144.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.64s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 121.03s CPU 122.77s WALL ( 21 calls) sum_band : 20.14s CPU 20.49s WALL ( 21 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.07s CPU 0.08s WALL ( 22 calls) newd : 0.30s CPU 0.31s WALL ( 22 calls) mix_rho : 0.07s CPU 0.09s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.18s WALL ( 4300 calls) cegterg : 119.22s CPU 120.51s WALL ( 2100 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.82s WALL ( 2100 calls) addusdens : 0.13s CPU 0.13s WALL ( 21 calls) Called by *egterg: h_psi : 89.54s CPU 92.92s WALL ( 6625 calls) s_psi : 2.94s CPU 3.07s WALL ( 6625 calls) g_psi : 0.03s CPU 0.10s WALL ( 4425 calls) cdiaghg : 19.99s CPU 17.87s WALL ( 6525 calls) cegterg:over : 3.19s CPU 3.11s WALL ( 4425 calls) cegterg:upda : 0.22s CPU 1.01s WALL ( 4425 calls) cegterg:last : 0.19s CPU 0.49s WALL ( 2100 calls) Called by h_psi: h_psi:vloc : 85.70s CPU 87.69s WALL ( 6625 calls) h_psi:vnl : 3.82s CPU 5.14s WALL ( 6625 calls) add_vuspsi : 1.94s CPU 2.24s WALL ( 6625 calls) General routines calbec : 2.59s CPU 3.80s WALL ( 8725 calls) fft : 0.20s CPU 0.25s WALL ( 666 calls) ffts : 0.03s CPU 0.03s WALL ( 172 calls) fftw : 102.69s CPU 102.37s WALL ( 989604 calls) interpolate : 0.08s CPU 0.08s WALL ( 172 calls) Parallel routines fft_scatter : 93.89s CPU 78.96s WALL ( 990442 calls) PWSCF : 2m29.10s CPU 2m33.68s WALL This run was terminated on: 16:23:22 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=