Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:20 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 32 9 2455 1070 180 Max 56 33 10 2461 1100 186 Sum 4025 2327 711 176999 78213 13169 bravais-lattice index = 14 lattice parameter (alat) = 13.3671 a.u. unit-cell volume = 1796.8274 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.367132 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.254760 celldm(5)= -0.254760 celldm(6)= -0.490481 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.490481 0.871452 0.000000 ) a(3) = ( -0.254760 -0.435726 0.863273 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.562832 0.579191 ) b(2) = ( 0.000000 1.147510 0.579191 ) b(3) = ( 0.000000 0.000000 1.158382 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2547596 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4357260 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2547596 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4357260 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2895955), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5791910), wk = 0.0156250 k( 4) = ( 0.0000000 0.2868775 0.1447978), wk = 0.0625000 k( 5) = ( 0.0000000 0.2868775 0.4343933), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5737550 -0.2895955), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5737550 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1407079 0.1447978), wk = 0.0625000 k( 9) = ( 0.2500000 0.1407079 0.4343933), wk = 0.0625000 k( 10) = ( 0.2500000 0.4275854 0.2895955), wk = 0.0625000 k( 11) = ( 0.2500000 0.4275854 0.5791910), wk = 0.0312500 k( 12) = ( 0.2500000 0.4275854 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4330471 -0.1447978), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4330471 -0.7239888), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1461696 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1461696 0.2895955), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1461696 -0.5791910), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2814158 -0.2895955), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2814158 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0054617 -0.1447978), wk = 0.0625000 k( 21) = ( -0.5000000 0.0054617 -0.7239888), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8551708 -0.5791910), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8551708 -0.2895955), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8551708 -1.1583820), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 176999 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 78213 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 294, 130) NL pseudopotentials 0.68 Mb ( 147, 304) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2461) G-vector shells 0.01 Mb ( 1162) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 294, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.21 Mb ( 304, 2, 130) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.92466, renormalised to 108.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 27.7 secs total energy = -621.73524846 Ry Harris-Foulkes estimate = -623.27100881 Ry estimated scf accuracy < 2.13781885 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 48.5 secs total energy = -622.01206709 Ry Harris-Foulkes estimate = -624.03733519 Ry estimated scf accuracy < 4.91641510 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 4.3 total cpu time spent up to now is 65.1 secs total energy = -622.61056667 Ry Harris-Foulkes estimate = -623.02719210 Ry estimated scf accuracy < 1.59956294 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.8 total cpu time spent up to now is 79.0 secs total energy = -622.85336525 Ry Harris-Foulkes estimate = -623.10999074 Ry estimated scf accuracy < 1.70821089 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 90.8 secs total energy = -622.90122221 Ry Harris-Foulkes estimate = -622.91165306 Ry estimated scf accuracy < 0.03791332 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 8.0 total cpu time spent up to now is 121.3 secs total energy = -622.91013004 Ry Harris-Foulkes estimate = -622.93929071 Ry estimated scf accuracy < 0.48938201 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 132.9 secs total energy = -622.90475102 Ry Harris-Foulkes estimate = -622.93903791 Ry estimated scf accuracy < 0.63946342 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.2 total cpu time spent up to now is 144.8 secs total energy = -622.91340601 Ry Harris-Foulkes estimate = -622.94196432 Ry estimated scf accuracy < 0.72943453 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 156.5 secs total energy = -622.92677258 Ry Harris-Foulkes estimate = -622.93077984 Ry estimated scf accuracy < 0.27280936 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 168.6 secs total energy = -622.92870325 Ry Harris-Foulkes estimate = -622.92870789 Ry estimated scf accuracy < 0.00733548 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 9.2 total cpu time spent up to now is 192.2 secs total energy = -622.92893373 Ry Harris-Foulkes estimate = -622.92943647 Ry estimated scf accuracy < 0.01300698 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 204.0 secs total energy = -622.92835281 Ry Harris-Foulkes estimate = -622.92929184 Ry estimated scf accuracy < 0.01147255 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 215.8 secs total energy = -622.92906147 Ry Harris-Foulkes estimate = -622.93026610 Ry estimated scf accuracy < 0.14725830 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 227.5 secs total energy = -622.92891905 Ry Harris-Foulkes estimate = -622.92938582 Ry estimated scf accuracy < 0.03746402 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 239.7 secs total energy = -622.92914695 Ry Harris-Foulkes estimate = -622.92912772 Ry estimated scf accuracy < 0.00070201 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 1.1 total cpu time spent up to now is 255.4 secs total energy = -622.92909961 Ry Harris-Foulkes estimate = -622.92916669 Ry estimated scf accuracy < 0.00527024 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 268.5 secs total energy = -622.92913237 Ry Harris-Foulkes estimate = -622.92913314 Ry estimated scf accuracy < 0.00004081 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 4.3 total cpu time spent up to now is 284.4 secs total energy = -622.92913561 Ry Harris-Foulkes estimate = -622.92913595 Ry estimated scf accuracy < 0.00000459 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 302.3 secs total energy = -622.92913648 Ry Harris-Foulkes estimate = -622.92913658 Ry estimated scf accuracy < 0.00000037 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 4.5 total cpu time spent up to now is 321.8 secs total energy = -622.92913656 Ry Harris-Foulkes estimate = -622.92913658 Ry estimated scf accuracy < 0.00000054 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 333.6 secs total energy = -622.92913657 Ry Harris-Foulkes estimate = -622.92913657 Ry estimated scf accuracy < 0.00000032 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 1.0 total cpu time spent up to now is 345.2 secs total energy = -622.92913657 Ry Harris-Foulkes estimate = -622.92913657 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 3.4 total cpu time spent up to now is 361.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9815 PWs) bands (ev): -25.7828 -25.7828 -25.7331 -25.7331 -25.5362 -25.5362 -25.4899 -25.4899 -22.6457 -22.6457 -22.6281 -22.6281 -22.6281 -22.6281 -22.6218 -22.6218 -16.5608 -16.5608 -16.5160 -16.5160 -16.5158 -16.5158 -16.4342 -16.4342 -10.5175 -10.5175 -10.3402 -10.3402 -10.3173 -10.3173 -10.0991 -10.0991 -9.4274 -9.4274 -9.3351 -9.3351 -9.3317 -9.3317 -9.2018 -9.2018 -9.1574 -9.1574 -9.1146 -9.1146 -9.1049 -9.1049 -9.0221 -9.0221 -9.0102 -9.0102 -8.9302 -8.9302 -8.8792 -8.8792 -8.7743 -8.7743 -4.8616 -4.8616 -4.8062 -4.8062 -4.8019 -4.8019 -4.4271 -4.4271 -4.3988 -4.3988 -3.9296 -3.9296 -3.9288 -3.9288 -3.8399 -3.8399 -3.8389 -3.8389 -3.7473 -3.7473 -3.6934 -3.6934 -3.6688 -3.6688 0.2331 0.2331 0.7259 0.7259 0.7272 0.7272 0.7292 0.7292 0.8772 0.8772 1.1319 1.1319 1.1450 1.1450 1.2317 1.2317 1.5198 1.5198 1.5843 1.5843 1.6020 1.6020 1.7032 1.7032 2.9656 2.9656 3.3726 3.3726 3.3729 3.3729 3.5945 3.5945 7.2987 7.2987 7.8329 7.8329 8.0857 8.0857 8.0871 8.0871 8.7619 8.7619 9.7319 9.7320 9.8960 9.8960 9.9091 9.9091 9.9250 9.9251 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1339 0.1339 0.1312 0.1312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2896 ( 9793 PWs) bands (ev): -25.7823 -25.7823 -25.7331 -25.7331 -25.5359 -25.5359 -25.4899 -25.4899 -22.6453 -22.6453 -22.6284 -22.6284 -22.6278 -22.6278 -22.6251 -22.6251 -16.5453 -16.5453 -16.5101 -16.5101 -16.5082 -16.5082 -16.4528 -16.4528 -10.4771 -10.4771 -10.3579 -10.3579 -10.3295 -10.3295 -10.1673 -10.1673 -9.4230 -9.4230 -9.3705 -9.3705 -9.2800 -9.2800 -9.1949 -9.1949 -9.1593 -9.1593 -9.1228 -9.1228 -9.0954 -9.0954 -9.0313 -9.0313 -8.9860 -8.9860 -8.9350 -8.9350 -8.8842 -8.8842 -8.7747 -8.7747 -4.8254 -4.8254 -4.8134 -4.8134 -4.7243 -4.7243 -4.5012 -4.5012 -4.2480 -4.2480 -3.9633 -3.9633 -3.9567 -3.9567 -3.9059 -3.9059 -3.8578 -3.8578 -3.7398 -3.7398 -3.7270 -3.7270 -3.6932 -3.6932 0.3380 0.3380 0.6942 0.6942 0.7235 0.7235 0.8263 0.8263 0.8532 0.8532 1.1889 1.1889 1.2070 1.2070 1.2656 1.2656 1.4378 1.4378 1.4814 1.4814 1.5430 1.5430 1.6296 1.6296 3.0509 3.0509 3.3537 3.3537 3.3670 3.3670 3.5435 3.5435 7.5080 7.5080 8.0133 8.0133 8.1827 8.1827 8.2448 8.2448 8.5705 8.5705 9.6937 9.6937 9.7644 9.7644 9.8486 9.8486 10.1711 10.1711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3828 0.3828 0.1893 0.1893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5792 ( 9774 PWs) bands (ev): -25.7819 -25.7819 -25.7332 -25.7332 -25.5355 -25.5355 -25.4899 -25.4899 -22.6394 -22.6394 -22.6389 -22.6389 -22.6286 -22.6286 -22.6226 -22.6226 -16.5162 -16.5162 -16.5048 -16.5048 -16.5006 -16.5006 -16.4845 -16.4845 -10.4222 -10.4222 -10.3804 -10.3804 -10.3290 -10.3290 -10.2531 -10.2531 -9.4180 -9.4180 -9.3848 -9.3848 -9.2453 -9.2453 -9.1854 -9.1854 -9.1647 -9.1647 -9.1329 -9.1329 -9.1053 -9.1053 -9.0312 -9.0312 -8.9503 -8.9503 -8.9400 -8.9400 -8.8979 -8.8979 -8.7743 -8.7743 -4.8067 -4.8067 -4.7059 -4.7059 -4.6555 -4.6555 -4.6444 -4.6444 -4.0093 -4.0093 -3.9926 -3.9926 -3.9841 -3.9841 -3.9497 -3.9497 -3.9357 -3.9357 -3.8794 -3.8794 -3.7152 -3.7152 -3.6905 -3.6905 0.5288 0.5288 0.5734 0.5734 0.7202 0.7202 0.8306 0.8306 1.0423 1.0423 1.1633 1.1633 1.2543 1.2543 1.3196 1.3196 1.3418 1.3418 1.3992 1.3992 1.4669 1.4669 1.5283 1.5283 3.1673 3.1673 3.3344 3.3344 3.3507 3.3507 3.4717 3.4717 7.8401 7.8401 8.1586 8.1586 8.2558 8.2558 8.2806 8.2806 8.5713 8.5713 9.5436 9.5436 9.7055 9.7055 10.0174 10.0174 10.0646 10.0646 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7199 0.7199 0.4364 0.4364 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2869 0.1448 ( 9792 PWs) bands (ev): -25.7754 -25.7754 -25.7403 -25.7403 -25.5293 -25.5293 -25.4965 -25.4965 -22.6457 -22.6457 -22.6330 -22.6330 -22.6259 -22.6259 -22.6218 -22.6218 -16.5528 -16.5528 -16.5205 -16.5205 -16.5000 -16.5000 -16.4429 -16.4429 -10.4649 -10.4649 -10.3436 -10.3436 -10.3250 -10.3250 -10.1815 -10.1815 -9.4223 -9.4223 -9.3700 -9.3700 -9.2738 -9.2738 -9.1899 -9.1899 -9.1590 -9.1590 -9.1340 -9.1340 -9.0961 -9.0961 -9.0383 -9.0383 -8.9813 -8.9813 -8.9318 -8.9318 -8.8751 -8.8751 -8.8099 -8.8099 -4.8498 -4.8498 -4.8013 -4.8013 -4.7515 -4.7515 -4.4820 -4.4820 -4.3012 -4.3012 -3.9579 -3.9579 -3.9058 -3.9058 -3.8776 -3.8776 -3.8112 -3.8112 -3.7771 -3.7771 -3.7483 -3.7483 -3.6817 -3.6817 0.3617 0.3617 0.7057 0.7057 0.7130 0.7130 0.8153 0.8153 0.8425 0.8425 1.1647 1.1647 1.1861 1.1861 1.2218 1.2218 1.4749 1.4749 1.4985 1.4985 1.5519 1.5519 1.6613 1.6613 3.0647 3.0647 3.3593 3.3593 3.3634 3.3634 3.5053 3.5053 7.4881 7.4881 8.0048 8.0048 8.2216 8.2216 8.2349 8.2349 8.7300 8.7300 9.6303 9.6303 9.8739 9.8739 9.9825 9.9825 10.0848 10.0849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2908 0.2908 0.2332 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2869 0.4344 ( 9766 PWs) bands (ev): -25.7749 -25.7749 -25.7404 -25.7404 -25.5289 -25.5289 -25.4966 -25.4966 -22.6422 -22.6422 -22.6360 -22.6360 -22.6319 -22.6319 -22.6192 -22.6192 -16.5297 -16.5297 -16.5214 -16.5214 -16.4814 -16.4814 -16.4735 -16.4735 -10.4137 -10.4137 -10.3555 -10.3555 -10.3340 -10.3340 -10.2554 -10.2554 -9.4316 -9.4316 -9.3732 -9.3732 -9.2703 -9.2703 -9.1847 -9.1847 -9.1692 -9.1692 -9.1548 -9.1548 -9.0781 -9.0781 -9.0436 -9.0436 -8.9538 -8.9538 -8.9109 -8.9109 -8.8803 -8.8803 -8.8126 -8.8126 -4.8073 -4.8073 -4.7738 -4.7738 -4.6496 -4.6496 -4.6074 -4.6074 -4.0818 -4.0818 -4.0585 -4.0585 -3.9507 -3.9507 -3.9206 -3.9206 -3.8383 -3.8383 -3.8031 -3.8031 -3.7461 -3.7461 -3.7221 -3.7221 0.5057 0.5057 0.6536 0.6536 0.6971 0.6971 0.7842 0.7842 0.9985 0.9985 1.1873 1.1873 1.2226 1.2226 1.2909 1.2909 1.3639 1.3639 1.4167 1.4167 1.5216 1.5216 1.5377 1.5377 3.1784 3.1784 3.3350 3.3350 3.3513 3.3513 3.4402 3.4402 7.8147 7.8147 7.9841 7.9841 8.3536 8.3536 8.4720 8.4720 8.6498 8.6498 9.4864 9.4864 9.7620 9.7620 10.1072 10.1072 10.1745 10.1751 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7099 0.7099 0.4260 0.4260 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5738-0.2896 ( 9774 PWs) bands (ev): -25.7577 -25.7577 -25.7577 -25.7577 -25.5128 -25.5128 -25.5128 -25.5128 -22.6417 -22.6417 -22.6417 -22.6417 -22.6229 -22.6229 -22.6229 -22.6229 -16.5345 -16.5345 -16.5345 -16.5345 -16.4684 -16.4684 -16.4684 -16.4684 -10.3695 -10.3695 -10.3695 -10.3695 -10.3015 -10.3015 -10.3015 -10.3015 -9.4042 -9.4042 -9.4041 -9.4041 -9.2218 -9.2218 -9.2218 -9.2218 -9.1647 -9.1647 -9.1647 -9.1647 -9.0662 -9.0662 -9.0662 -9.0662 -8.9266 -8.9266 -8.9266 -8.9266 -8.8600 -8.8600 -8.8600 -8.8600 -4.8163 -4.8163 -4.8163 -4.8163 -4.6162 -4.6162 -4.6162 -4.6162 -4.1081 -4.1081 -4.1081 -4.1081 -3.8639 -3.8639 -3.8639 -3.8639 -3.8310 -3.8310 -3.8310 -3.8310 -3.7388 -3.7388 -3.7388 -3.7388 0.6088 0.6088 0.6088 0.6088 0.7053 0.7053 0.7053 0.7053 1.0611 1.0611 1.0611 1.0611 1.2456 1.2456 1.2456 1.2456 1.4223 1.4223 1.4223 1.4223 1.5504 1.5504 1.5504 1.5504 3.2662 3.2662 3.2662 3.2662 3.3756 3.3756 3.3756 3.3756 7.8434 7.8434 7.8434 7.8434 8.5192 8.5192 8.5192 8.5192 9.0205 9.0205 9.0206 9.0206 9.9475 9.9475 9.9477 9.9477 10.2207 10.2208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9974 0.9974 0.1106 0.1106 0.1106 0.1106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5738 0.0000 ( 9786 PWs) bands (ev): -25.7579 -25.7579 -25.7576 -25.7576 -25.5130 -25.5130 -25.5126 -25.5126 -22.6437 -22.6437 -22.6349 -22.6349 -22.6331 -22.6331 -22.6175 -22.6175 -16.5451 -16.5451 -16.5051 -16.5051 -16.5039 -16.5039 -16.4517 -16.4517 -10.3856 -10.3856 -10.3447 -10.3447 -10.3196 -10.3196 -10.2922 -10.2922 -9.4094 -9.4094 -9.3994 -9.3994 -9.2258 -9.2258 -9.2162 -9.2162 -9.1684 -9.1684 -9.1638 -9.1638 -9.0715 -9.0715 -9.0564 -9.0564 -8.9391 -8.9391 -8.9125 -8.9125 -8.8756 -8.8756 -8.8489 -8.8489 -4.8184 -4.8184 -4.7766 -4.7766 -4.7155 -4.7155 -4.5487 -4.5487 -4.2129 -4.2129 -3.9365 -3.9365 -3.9117 -3.9117 -3.8695 -3.8695 -3.8494 -3.8494 -3.8089 -3.8089 -3.7866 -3.7866 -3.7139 -3.7139 0.5680 0.5680 0.6711 0.6711 0.6820 0.6820 0.7070 0.7070 1.0213 1.0213 1.1326 1.1326 1.1956 1.1956 1.2742 1.2742 1.4109 1.4109 1.4309 1.4309 1.4739 1.4739 1.6208 1.6208 3.2275 3.2275 3.3319 3.3319 3.3475 3.3475 3.3757 3.3757 7.7313 7.7313 8.1102 8.1102 8.1847 8.1847 8.6506 8.6506 8.9177 8.9177 9.2555 9.2555 9.7660 9.7660 10.0368 10.0369 10.1028 10.1028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7554 0.7554 0.4951 0.4951 0.1093 0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1407 0.1448 ( 9792 PWs) bands (ev): -25.7754 -25.7754 -25.7403 -25.7403 -25.5293 -25.5293 -25.4965 -25.4965 -22.6457 -22.6457 -22.6330 -22.6330 -22.6259 -22.6259 -22.6218 -22.6218 -16.5528 -16.5528 -16.5205 -16.5205 -16.5000 -16.5000 -16.4429 -16.4429 -10.4649 -10.4649 -10.3436 -10.3436 -10.3250 -10.3250 -10.1815 -10.1815 -9.4223 -9.4223 -9.3700 -9.3700 -9.2738 -9.2738 -9.1899 -9.1899 -9.1590 -9.1590 -9.1340 -9.1340 -9.0961 -9.0961 -9.0383 -9.0383 -8.9813 -8.9813 -8.9318 -8.9318 -8.8751 -8.8751 -8.8099 -8.8099 -4.8498 -4.8498 -4.8013 -4.8013 -4.7515 -4.7515 -4.4820 -4.4820 -4.3012 -4.3012 -3.9579 -3.9579 -3.9058 -3.9058 -3.8776 -3.8776 -3.8112 -3.8112 -3.7771 -3.7771 -3.7483 -3.7483 -3.6817 -3.6817 0.3617 0.3617 0.7057 0.7057 0.7130 0.7130 0.8153 0.8153 0.8425 0.8425 1.1647 1.1647 1.1861 1.1861 1.2218 1.2218 1.4749 1.4749 1.4985 1.4985 1.5519 1.5519 1.6613 1.6613 3.0647 3.0647 3.3593 3.3593 3.3634 3.3634 3.5053 3.5053 7.4881 7.4881 8.0048 8.0048 8.2216 8.2216 8.2349 8.2349 8.7300 8.7300 9.6303 9.6303 9.8739 9.8739 9.9825 9.9825 10.0848 10.0849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2908 0.2908 0.2332 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1407 0.4344 ( 9766 PWs) bands (ev): -25.7749 -25.7749 -25.7404 -25.7404 -25.5289 -25.5289 -25.4966 -25.4966 -22.6422 -22.6422 -22.6360 -22.6360 -22.6319 -22.6319 -22.6192 -22.6192 -16.5297 -16.5297 -16.5214 -16.5214 -16.4814 -16.4814 -16.4735 -16.4735 -10.4137 -10.4137 -10.3555 -10.3555 -10.3340 -10.3340 -10.2554 -10.2554 -9.4316 -9.4316 -9.3732 -9.3732 -9.2703 -9.2703 -9.1847 -9.1847 -9.1692 -9.1692 -9.1548 -9.1548 -9.0781 -9.0781 -9.0436 -9.0436 -8.9538 -8.9538 -8.9109 -8.9109 -8.8803 -8.8803 -8.8126 -8.8126 -4.8073 -4.8073 -4.7738 -4.7738 -4.6496 -4.6496 -4.6074 -4.6074 -4.0818 -4.0818 -4.0585 -4.0585 -3.9507 -3.9507 -3.9206 -3.9206 -3.8383 -3.8383 -3.8031 -3.8031 -3.7461 -3.7461 -3.7221 -3.7221 0.5057 0.5057 0.6536 0.6536 0.6971 0.6971 0.7842 0.7842 0.9985 0.9985 1.1873 1.1873 1.2226 1.2226 1.2909 1.2909 1.3639 1.3639 1.4167 1.4167 1.5216 1.5216 1.5377 1.5377 3.1784 3.1784 3.3350 3.3350 3.3513 3.3513 3.4402 3.4402 7.8147 7.8147 7.9841 7.9841 8.3536 8.3536 8.4720 8.4720 8.6498 8.6498 9.4864 9.4864 9.7620 9.7620 10.1071 10.1072 10.1742 10.1745 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7099 0.7099 0.4260 0.4260 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4276 0.2896 ( 9786 PWs) bands (ev): -25.7579 -25.7579 -25.7576 -25.7576 -25.5130 -25.5130 -25.5126 -25.5126 -22.6437 -22.6437 -22.6349 -22.6349 -22.6331 -22.6331 -22.6175 -22.6175 -16.5451 -16.5451 -16.5051 -16.5051 -16.5039 -16.5039 -16.4517 -16.4517 -10.3856 -10.3856 -10.3447 -10.3447 -10.3196 -10.3196 -10.2922 -10.2922 -9.4094 -9.4094 -9.3994 -9.3994 -9.2258 -9.2258 -9.2162 -9.2162 -9.1684 -9.1684 -9.1638 -9.1638 -9.0715 -9.0715 -9.0564 -9.0564 -8.9391 -8.9391 -8.9124 -8.9124 -8.8756 -8.8756 -8.8489 -8.8489 -4.8184 -4.8184 -4.7766 -4.7766 -4.7155 -4.7155 -4.5487 -4.5487 -4.2129 -4.2129 -3.9365 -3.9365 -3.9117 -3.9117 -3.8696 -3.8696 -3.8494 -3.8494 -3.8089 -3.8089 -3.7866 -3.7866 -3.7139 -3.7139 0.5680 0.5680 0.6711 0.6711 0.6820 0.6820 0.7070 0.7070 1.0213 1.0213 1.1326 1.1326 1.1956 1.1956 1.2742 1.2742 1.4109 1.4109 1.4309 1.4309 1.4739 1.4739 1.6208 1.6208 3.2275 3.2275 3.3319 3.3319 3.3475 3.3475 3.3758 3.3758 7.7313 7.7313 8.1102 8.1102 8.1847 8.1847 8.6506 8.6506 8.9177 8.9177 9.2556 9.2556 9.7661 9.7661 10.0369 10.0369 10.1028 10.1028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7554 0.7554 0.4951 0.4951 0.1093 0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4276 0.5792 ( 9780 PWs) bands (ev): -25.7577 -25.7577 -25.7577 -25.7577 -25.5129 -25.5129 -25.5129 -25.5129 -22.6340 -22.6340 -22.6340 -22.6340 -22.6307 -22.6307 -22.6307 -22.6307 -16.5026 -16.5026 -16.5026 -16.5026 -16.5004 -16.5004 -16.5004 -16.5004 -10.3574 -10.3574 -10.3574 -10.3574 -10.3112 -10.3112 -10.3112 -10.3112 -9.4030 -9.4030 -9.4030 -9.4030 -9.2379 -9.2379 -9.2379 -9.2379 -9.1679 -9.1679 -9.1679 -9.1679 -9.0623 -9.0623 -9.0623 -9.0623 -8.9104 -8.9104 -8.9104 -8.9104 -8.8678 -8.8678 -8.8678 -8.8678 -4.7506 -4.7506 -4.7506 -4.7506 -4.6495 -4.6495 -4.6495 -4.6495 -3.9986 -3.9986 -3.9986 -3.9986 -3.9570 -3.9570 -3.9569 -3.9569 -3.8370 -3.8370 -3.8369 -3.8369 -3.7916 -3.7916 -3.7916 -3.7916 0.6436 0.6436 0.6436 0.6436 0.6705 0.6705 0.6705 0.6705 1.1861 1.1861 1.1861 1.1861 1.2237 1.2237 1.2237 1.2237 1.4104 1.4104 1.4104 1.4104 1.4606 1.4606 1.4606 1.4606 3.3156 3.3156 3.3156 3.3156 3.3299 3.3299 3.3299 3.3299 8.1284 8.1284 8.1284 8.1284 8.2721 8.2721 8.2721 8.2721 9.1150 9.1150 9.1150 9.1150 9.8773 9.8773 9.8773 9.8773 10.1938 10.1938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9108 0.9108 0.9108 0.9108 0.7817 0.7817 0.7816 0.7816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4276-0.0000 ( 9779 PWs) bands (ev): -25.7581 -25.7581 -25.7575 -25.7575 -25.5132 -25.5132 -25.5123 -25.5123 -22.6469 -22.6469 -22.6357 -22.6357 -22.6357 -22.6357 -22.6107 -22.6107 -16.5613 -16.5613 -16.5076 -16.5076 -16.5075 -16.5075 -16.4293 -16.4293 -10.4047 -10.4047 -10.3344 -10.3344 -10.3238 -10.3238 -10.2840 -10.2840 -9.4141 -9.4141 -9.3983 -9.3983 -9.2132 -9.2132 -9.1905 -9.1905 -9.1679 -9.1679 -9.1595 -9.1595 -9.0839 -9.0839 -9.0515 -9.0515 -8.9451 -8.9451 -8.9349 -8.9349 -8.8737 -8.8737 -8.8427 -8.8427 -4.8309 -4.8309 -4.7972 -4.7972 -4.7929 -4.7929 -4.4847 -4.4847 -4.3268 -4.3268 -3.8964 -3.8964 -3.8702 -3.8702 -3.8685 -3.8685 -3.8462 -3.8462 -3.7821 -3.7821 -3.7813 -3.7813 -3.6509 -3.6509 0.5163 0.5163 0.6992 0.6992 0.7012 0.7012 0.7112 0.7112 0.9507 0.9507 1.0801 1.0801 1.1931 1.1931 1.2073 1.2073 1.4057 1.4057 1.4978 1.4978 1.5134 1.5134 1.7131 1.7131 3.1785 3.1785 3.3637 3.3637 3.3652 3.3652 3.3653 3.3653 7.5441 7.5441 8.0925 8.0925 8.0927 8.0927 8.5899 8.5899 9.0420 9.0420 9.5098 9.5098 9.7804 9.7804 9.7924 9.7924 9.8829 9.8829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2290 0.2290 0.2110 0.2110 0.2093 0.2093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.1448 ( 9766 PWs) bands (ev): -25.7749 -25.7749 -25.7404 -25.7404 -25.5289 -25.5289 -25.4966 -25.4966 -22.6422 -22.6422 -22.6360 -22.6360 -22.6319 -22.6319 -22.6192 -22.6192 -16.5297 -16.5297 -16.5214 -16.5214 -16.4814 -16.4814 -16.4735 -16.4735 -10.4137 -10.4137 -10.3555 -10.3555 -10.3340 -10.3340 -10.2554 -10.2554 -9.4316 -9.4316 -9.3732 -9.3732 -9.2703 -9.2703 -9.1847 -9.1847 -9.1692 -9.1692 -9.1548 -9.1548 -9.0781 -9.0781 -9.0436 -9.0436 -8.9538 -8.9538 -8.9109 -8.9109 -8.8803 -8.8803 -8.8126 -8.8126 -4.8073 -4.8073 -4.7738 -4.7738 -4.6496 -4.6496 -4.6074 -4.6074 -4.0818 -4.0818 -4.0585 -4.0585 -3.9507 -3.9507 -3.9206 -3.9206 -3.8383 -3.8383 -3.8031 -3.8031 -3.7461 -3.7461 -3.7221 -3.7221 0.5057 0.5057 0.6536 0.6536 0.6971 0.6971 0.7842 0.7842 0.9985 0.9985 1.1873 1.1873 1.2226 1.2226 1.2909 1.2909 1.3639 1.3639 1.4167 1.4167 1.5216 1.5216 1.5377 1.5377 3.1784 3.1784 3.3350 3.3350 3.3513 3.3513 3.4402 3.4402 7.8147 7.8147 7.9841 7.9841 8.3536 8.3536 8.4720 8.4720 8.6498 8.6498 9.4864 9.4864 9.7621 9.7621 10.1072 10.1073 10.1735 10.1736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7099 0.7099 0.4261 0.4261 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.7240 ( 9775 PWs) bands (ev): -25.7746 -25.7746 -25.7405 -25.7405 -25.5282 -25.5282 -25.4967 -25.4967 -22.6455 -22.6455 -22.6421 -22.6421 -22.6378 -22.6378 -22.6067 -22.6067 -16.5547 -16.5547 -16.5108 -16.5108 -16.4916 -16.4916 -16.4382 -16.4382 -10.4075 -10.4075 -10.3448 -10.3448 -10.3321 -10.3321 -10.3050 -10.3050 -9.4728 -9.4728 -9.3655 -9.3655 -9.2810 -9.2810 -9.1844 -9.1844 -9.1739 -9.1739 -9.1479 -9.1479 -9.0666 -9.0666 -9.0369 -9.0369 -8.9403 -8.9403 -8.8952 -8.8952 -8.8551 -8.8551 -8.8234 -8.8234 -4.8160 -4.8160 -4.8018 -4.8018 -4.7150 -4.7150 -4.5579 -4.5579 -4.2149 -4.2149 -4.0281 -4.0281 -3.9300 -3.9300 -3.8917 -3.8917 -3.8284 -3.8284 -3.7294 -3.7294 -3.7251 -3.7251 -3.6957 -3.6957 0.5743 0.5743 0.6661 0.6661 0.6863 0.6863 0.7564 0.7564 0.9897 0.9897 1.1163 1.1163 1.1887 1.1887 1.2569 1.2569 1.4003 1.4003 1.4191 1.4191 1.4440 1.4440 1.6701 1.6701 3.2114 3.2114 3.3450 3.3450 3.3481 3.3481 3.4001 3.4001 7.6794 7.6794 7.9758 7.9758 8.1775 8.1775 8.8372 8.8372 8.9518 8.9518 9.4340 9.4340 9.7099 9.7100 9.7778 9.7778 9.9966 9.9967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5402 0.5402 0.4833 0.4833 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462 0.0000 ( 9793 PWs) bands (ev): -25.7823 -25.7823 -25.7331 -25.7331 -25.5359 -25.5359 -25.4899 -25.4899 -22.6453 -22.6453 -22.6284 -22.6284 -22.6278 -22.6278 -22.6251 -22.6251 -16.5453 -16.5453 -16.5101 -16.5101 -16.5082 -16.5082 -16.4528 -16.4528 -10.4771 -10.4771 -10.3579 -10.3579 -10.3295 -10.3295 -10.1673 -10.1673 -9.4230 -9.4230 -9.3705 -9.3705 -9.2800 -9.2800 -9.1949 -9.1949 -9.1593 -9.1593 -9.1228 -9.1228 -9.0954 -9.0954 -9.0313 -9.0313 -8.9860 -8.9860 -8.9350 -8.9350 -8.8842 -8.8842 -8.7747 -8.7747 -4.8254 -4.8254 -4.8135 -4.8135 -4.7243 -4.7243 -4.5012 -4.5012 -4.2480 -4.2480 -3.9633 -3.9633 -3.9566 -3.9566 -3.9059 -3.9059 -3.8577 -3.8577 -3.7398 -3.7398 -3.7270 -3.7270 -3.6932 -3.6932 0.3380 0.3380 0.6942 0.6942 0.7235 0.7235 0.8263 0.8263 0.8532 0.8532 1.1889 1.1889 1.2070 1.2070 1.2656 1.2656 1.4378 1.4378 1.4814 1.4814 1.5430 1.5430 1.6296 1.6296 3.0509 3.0509 3.3537 3.3537 3.3670 3.3670 3.5435 3.5435 7.5080 7.5080 8.0133 8.0133 8.1827 8.1827 8.2448 8.2448 8.5705 8.5705 9.6937 9.6938 9.7644 9.7644 9.8485 9.8485 10.1713 10.1714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3828 0.3828 0.1893 0.1893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462 0.2896 ( 9792 PWs) bands (ev): -25.7820 -25.7820 -25.7332 -25.7332 -25.5354 -25.5354 -25.4899 -25.4899 -22.6452 -22.6452 -22.6384 -22.6384 -22.6326 -22.6326 -22.6133 -22.6133 -16.5390 -16.5390 -16.5317 -16.5317 -16.4686 -16.4686 -16.4667 -16.4667 -10.4554 -10.4554 -10.3713 -10.3713 -10.3215 -10.3215 -10.2218 -10.2218 -9.4623 -9.4623 -9.3566 -9.3566 -9.2821 -9.2821 -9.2019 -9.2019 -9.1521 -9.1521 -9.1304 -9.1304 -9.0840 -9.0840 -9.0208 -9.0208 -8.9619 -8.9619 -8.9320 -8.9320 -8.8779 -8.8779 -8.7751 -8.7751 -4.8363 -4.8363 -4.8020 -4.8020 -4.6590 -4.6590 -4.5761 -4.5761 -4.1204 -4.1204 -4.0527 -4.0527 -4.0376 -4.0376 -3.9196 -3.9196 -3.7730 -3.7730 -3.7655 -3.7655 -3.7144 -3.7144 -3.6943 -3.6943 0.4191 0.4191 0.6688 0.6688 0.7208 0.7208 0.8481 0.8481 0.8896 0.8896 1.1831 1.1831 1.1952 1.1952 1.2772 1.2772 1.3769 1.3769 1.4617 1.4617 1.5432 1.5432 1.5895 1.5895 3.1057 3.1057 3.3327 3.3327 3.3767 3.3767 3.5064 3.5064 7.6768 7.6768 7.8265 7.8265 8.3925 8.3925 8.4079 8.4079 8.5692 8.5692 9.5996 9.5996 9.7799 9.7799 9.9527 9.9527 10.1303 10.1307 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7433 0.7433 0.1030 0.1030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1462-0.5792 ( 9756 PWs) bands (ev): -25.7817 -25.7817 -25.7332 -25.7332 -25.5350 -25.5350 -25.4899 -25.4899 -22.6424 -22.6424 -22.6414 -22.6414 -22.6410 -22.6410 -22.6074 -22.6074 -16.5480 -16.5480 -16.5020 -16.5020 -16.4971 -16.4971 -16.4484 -16.4484 -10.4437 -10.4437 -10.3521 -10.3521 -10.3181 -10.3181 -10.2916 -10.2916 -9.4895 -9.4895 -9.3518 -9.3518 -9.2812 -9.2812 -9.1893 -9.1893 -9.1741 -9.1741 -9.1359 -9.1359 -9.0740 -9.0740 -9.0219 -9.0219 -8.9316 -8.9316 -8.9212 -8.9212 -8.8735 -8.8735 -8.7751 -8.7751 -4.8198 -4.8198 -4.7488 -4.7488 -4.7065 -4.7065 -4.5939 -4.5939 -4.1167 -4.1167 -4.1033 -4.1033 -3.9236 -3.9236 -3.9072 -3.9072 -3.8839 -3.8839 -3.7433 -3.7433 -3.7053 -3.7053 -3.6927 -3.6927 0.5367 0.5367 0.6248 0.6248 0.6977 0.6977 0.8462 0.8462 0.9925 0.9925 1.1160 1.1160 1.1854 1.1854 1.3048 1.3048 1.3842 1.3842 1.4034 1.4034 1.4440 1.4440 1.6244 1.6244 3.1641 3.1641 3.3498 3.3498 3.3606 3.3606 3.4526 3.4526 7.7329 7.7329 7.9996 7.9996 8.1089 8.1089 8.7444 8.7444 8.7531 8.7531 9.4831 9.4831 9.7963 9.7964 9.8039 9.8039 10.0308 10.0309 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4524 0.4524 0.2717 0.2717 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2814-0.2896 ( 9774 PWs) bands (ev): -25.7577 -25.7577 -25.7577 -25.7577 -25.5128 -25.5128 -25.5128 -25.5128 -22.6417 -22.6417 -22.6417 -22.6417 -22.6229 -22.6229 -22.6229 -22.6229 -16.5345 -16.5345 -16.5345 -16.5345 -16.4684 -16.4684 -16.4684 -16.4684 -10.3695 -10.3695 -10.3695 -10.3695 -10.3015 -10.3015 -10.3015 -10.3015 -9.4042 -9.4042 -9.4041 -9.4041 -9.2218 -9.2218 -9.2218 -9.2218 -9.1647 -9.1647 -9.1647 -9.1647 -9.0662 -9.0662 -9.0662 -9.0662 -8.9266 -8.9266 -8.9266 -8.9266 -8.8600 -8.8600 -8.8600 -8.8600 -4.8163 -4.8163 -4.8163 -4.8163 -4.6162 -4.6162 -4.6162 -4.6162 -4.1081 -4.1081 -4.1081 -4.1081 -3.8639 -3.8639 -3.8639 -3.8639 -3.8310 -3.8310 -3.8310 -3.8310 -3.7388 -3.7388 -3.7388 -3.7388 0.6088 0.6088 0.6088 0.6088 0.7053 0.7053 0.7053 0.7053 1.0611 1.0611 1.0611 1.0611 1.2456 1.2456 1.2456 1.2456 1.4223 1.4223 1.4223 1.4223 1.5504 1.5504 1.5504 1.5504 3.2662 3.2662 3.2662 3.2662 3.3756 3.3756 3.3756 3.3756 7.8434 7.8434 7.8434 7.8434 8.5192 8.5192 8.5192 8.5192 9.0205 9.0205 9.0206 9.0206 9.9475 9.9475 9.9475 9.9477 10.2208 10.2208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9974 0.9974 0.1106 0.1106 0.1106 0.1106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2814 0.0000 ( 9786 PWs) bands (ev): -25.7579 -25.7579 -25.7576 -25.7576 -25.5130 -25.5130 -25.5126 -25.5126 -22.6437 -22.6437 -22.6349 -22.6349 -22.6331 -22.6331 -22.6175 -22.6175 -16.5451 -16.5451 -16.5051 -16.5051 -16.5039 -16.5039 -16.4517 -16.4517 -10.3856 -10.3856 -10.3447 -10.3447 -10.3196 -10.3196 -10.2922 -10.2922 -9.4094 -9.4094 -9.3994 -9.3994 -9.2258 -9.2258 -9.2162 -9.2162 -9.1684 -9.1684 -9.1638 -9.1638 -9.0715 -9.0715 -9.0564 -9.0564 -8.9391 -8.9391 -8.9125 -8.9125 -8.8756 -8.8756 -8.8489 -8.8489 -4.8184 -4.8184 -4.7766 -4.7766 -4.7155 -4.7155 -4.5487 -4.5487 -4.2129 -4.2129 -3.9365 -3.9365 -3.9117 -3.9117 -3.8695 -3.8695 -3.8494 -3.8494 -3.8089 -3.8089 -3.7866 -3.7866 -3.7139 -3.7139 0.5680 0.5680 0.6711 0.6711 0.6820 0.6820 0.7070 0.7070 1.0213 1.0213 1.1326 1.1326 1.1956 1.1956 1.2742 1.2742 1.4109 1.4109 1.4309 1.4309 1.4739 1.4739 1.6208 1.6208 3.2275 3.2275 3.3319 3.3319 3.3475 3.3475 3.3757 3.3757 7.7313 7.7313 8.1102 8.1102 8.1847 8.1847 8.6506 8.6506 8.9177 8.9177 9.2555 9.2555 9.7660 9.7660 10.0370 10.0371 10.1028 10.1028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7554 0.7554 0.4951 0.4951 0.1093 0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0055-0.1448 ( 9766 PWs) bands (ev): -25.7749 -25.7749 -25.7404 -25.7404 -25.5289 -25.5289 -25.4966 -25.4966 -22.6422 -22.6422 -22.6360 -22.6360 -22.6319 -22.6319 -22.6192 -22.6192 -16.5297 -16.5297 -16.5214 -16.5214 -16.4814 -16.4814 -16.4735 -16.4735 -10.4137 -10.4137 -10.3555 -10.3555 -10.3340 -10.3340 -10.2554 -10.2554 -9.4316 -9.4316 -9.3732 -9.3732 -9.2703 -9.2703 -9.1847 -9.1847 -9.1692 -9.1692 -9.1548 -9.1548 -9.0781 -9.0781 -9.0436 -9.0436 -8.9538 -8.9538 -8.9109 -8.9109 -8.8803 -8.8803 -8.8126 -8.8126 -4.8073 -4.8073 -4.7738 -4.7738 -4.6496 -4.6496 -4.6074 -4.6074 -4.0818 -4.0818 -4.0585 -4.0585 -3.9507 -3.9507 -3.9206 -3.9206 -3.8383 -3.8383 -3.8031 -3.8031 -3.7461 -3.7461 -3.7221 -3.7221 0.5057 0.5057 0.6536 0.6536 0.6971 0.6971 0.7842 0.7842 0.9985 0.9985 1.1873 1.1873 1.2226 1.2226 1.2909 1.2909 1.3639 1.3639 1.4167 1.4167 1.5216 1.5216 1.5377 1.5377 3.1784 3.1784 3.3350 3.3350 3.3513 3.3513 3.4402 3.4402 7.8147 7.8147 7.9841 7.9841 8.3536 8.3536 8.4720 8.4720 8.6498 8.6498 9.4864 9.4864 9.7621 9.7621 10.1071 10.1071 10.1731 10.1733 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7099 0.7099 0.4261 0.4261 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0055-0.7240 ( 9775 PWs) bands (ev): -25.7746 -25.7746 -25.7405 -25.7405 -25.5282 -25.5282 -25.4967 -25.4967 -22.6455 -22.6455 -22.6421 -22.6421 -22.6378 -22.6378 -22.6067 -22.6067 -16.5547 -16.5547 -16.5108 -16.5108 -16.4916 -16.4916 -16.4382 -16.4382 -10.4075 -10.4075 -10.3448 -10.3448 -10.3321 -10.3321 -10.3050 -10.3050 -9.4728 -9.4728 -9.3655 -9.3655 -9.2810 -9.2810 -9.1844 -9.1844 -9.1739 -9.1739 -9.1479 -9.1479 -9.0666 -9.0666 -9.0369 -9.0369 -8.9403 -8.9403 -8.8952 -8.8952 -8.8551 -8.8551 -8.8234 -8.8234 -4.8160 -4.8160 -4.8018 -4.8018 -4.7150 -4.7150 -4.5579 -4.5579 -4.2149 -4.2149 -4.0281 -4.0281 -3.9300 -3.9300 -3.8917 -3.8917 -3.8284 -3.8284 -3.7294 -3.7294 -3.7251 -3.7251 -3.6957 -3.6957 0.5743 0.5743 0.6661 0.6661 0.6863 0.6863 0.7564 0.7564 0.9897 0.9897 1.1163 1.1163 1.1887 1.1887 1.2569 1.2569 1.4003 1.4003 1.4191 1.4191 1.4440 1.4440 1.6701 1.6701 3.2114 3.2114 3.3450 3.3450 3.3481 3.3481 3.4001 3.4001 7.6794 7.6794 7.9758 7.9758 8.1775 8.1775 8.8372 8.8372 8.9518 8.9518 9.4340 9.4340 9.7099 9.7099 9.7778 9.7778 9.9967 9.9967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5402 0.5402 0.4833 0.4833 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8552-0.5792 ( 9774 PWs) bands (ev): -25.7819 -25.7819 -25.7332 -25.7332 -25.5355 -25.5355 -25.4899 -25.4899 -22.6394 -22.6394 -22.6388 -22.6388 -22.6286 -22.6286 -22.6226 -22.6226 -16.5161 -16.5161 -16.5048 -16.5048 -16.5006 -16.5006 -16.4845 -16.4845 -10.4222 -10.4222 -10.3804 -10.3804 -10.3290 -10.3290 -10.2531 -10.2531 -9.4180 -9.4180 -9.3848 -9.3848 -9.2453 -9.2453 -9.1854 -9.1854 -9.1647 -9.1647 -9.1329 -9.1329 -9.1053 -9.1053 -9.0312 -9.0312 -8.9503 -8.9503 -8.9400 -8.9400 -8.8979 -8.8979 -8.7743 -8.7743 -4.8067 -4.8067 -4.7059 -4.7059 -4.6555 -4.6555 -4.6444 -4.6444 -4.0093 -4.0093 -3.9926 -3.9926 -3.9841 -3.9841 -3.9497 -3.9497 -3.9357 -3.9357 -3.8794 -3.8794 -3.7152 -3.7152 -3.6905 -3.6905 0.5288 0.5288 0.5735 0.5735 0.7202 0.7202 0.8306 0.8306 1.0423 1.0423 1.1633 1.1633 1.2543 1.2543 1.3196 1.3196 1.3418 1.3418 1.3992 1.3992 1.4670 1.4670 1.5284 1.5284 3.1673 3.1673 3.3344 3.3344 3.3507 3.3507 3.4717 3.4717 7.8401 7.8401 8.1586 8.1586 8.2559 8.2559 8.2806 8.2806 8.5713 8.5713 9.5436 9.5436 9.7055 9.7055 10.0180 10.0183 10.0647 10.0647 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7199 0.7199 0.4364 0.4364 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8552-0.2896 ( 9756 PWs) bands (ev): -25.7817 -25.7817 -25.7332 -25.7332 -25.5350 -25.5350 -25.4899 -25.4899 -22.6424 -22.6424 -22.6414 -22.6414 -22.6410 -22.6410 -22.6074 -22.6074 -16.5480 -16.5480 -16.5020 -16.5020 -16.4971 -16.4971 -16.4484 -16.4484 -10.4437 -10.4437 -10.3522 -10.3522 -10.3181 -10.3181 -10.2916 -10.2916 -9.4895 -9.4895 -9.3518 -9.3518 -9.2812 -9.2812 -9.1893 -9.1893 -9.1741 -9.1741 -9.1359 -9.1359 -9.0740 -9.0740 -9.0219 -9.0219 -8.9316 -8.9316 -8.9212 -8.9212 -8.8735 -8.8735 -8.7751 -8.7751 -4.8198 -4.8198 -4.7488 -4.7488 -4.7065 -4.7065 -4.5939 -4.5939 -4.1167 -4.1167 -4.1033 -4.1033 -3.9236 -3.9236 -3.9072 -3.9072 -3.8839 -3.8839 -3.7433 -3.7433 -3.7052 -3.7052 -3.6927 -3.6927 0.5367 0.5367 0.6249 0.6249 0.6977 0.6977 0.8462 0.8462 0.9925 0.9925 1.1160 1.1160 1.1854 1.1854 1.3048 1.3048 1.3843 1.3843 1.4034 1.4034 1.4440 1.4440 1.6244 1.6244 3.1641 3.1641 3.3498 3.3498 3.3606 3.3606 3.4526 3.4526 7.7329 7.7329 7.9995 7.9995 8.1089 8.1089 8.7444 8.7444 8.7531 8.7531 9.4831 9.4831 9.7964 9.7964 9.8038 9.8038 10.0309 10.0309 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4523 0.4523 0.2717 0.2717 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8552-1.1584 ( 9754 PWs) bands (ev): -25.7815 -25.7815 -25.7333 -25.7333 -25.5344 -25.5344 -25.4899 -25.4899 -22.6485 -22.6485 -22.6434 -22.6434 -22.6433 -22.6433 -22.5997 -22.5997 -16.5622 -16.5622 -16.4992 -16.4992 -16.4991 -16.4991 -16.4244 -16.4244 -10.4588 -10.4588 -10.3323 -10.3323 -10.3286 -10.3286 -10.3053 -10.3053 -9.5313 -9.5313 -9.3456 -9.3456 -9.3027 -9.3027 -9.1936 -9.1936 -9.1930 -9.1930 -9.1265 -9.1265 -9.0558 -9.0558 -9.0235 -9.0235 -8.9232 -8.9232 -8.9020 -8.9020 -8.8364 -8.8364 -8.7764 -8.7764 -4.7980 -4.7980 -4.7885 -4.7885 -4.7841 -4.7841 -4.5444 -4.5444 -4.1890 -4.1890 -4.1625 -4.1625 -3.9107 -3.9107 -3.8373 -3.8373 -3.8368 -3.8368 -3.6978 -3.6978 -3.6972 -3.6972 -3.6728 -3.6728 0.5462 0.5462 0.6747 0.6747 0.6790 0.6790 0.8584 0.8584 0.8792 0.8792 1.1539 1.1539 1.2436 1.2436 1.2572 1.2572 1.2886 1.2886 1.4195 1.4195 1.4314 1.4314 1.7208 1.7208 3.1585 3.1585 3.3695 3.3695 3.3714 3.3714 3.4299 3.4299 7.5761 7.5761 8.0439 8.0439 8.0458 8.0458 8.9790 8.9790 8.9956 8.9956 9.5303 9.5303 9.5418 9.5418 9.7302 9.7302 9.8090 9.8091 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1623 0.1623 0.1442 0.1442 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3472 ev ! total energy = -622.92913657 Ry Harris-Foulkes estimate = -622.92913657 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -307.62831349 Ry hartree contribution = 199.42828722 Ry xc contribution = -133.25858212 Ry ewald contribution = -381.46798561 Ry smearing contrib. (-TS) = -0.00254257 Ry convergence has been achieved in 23 iterations Writing output data file KO3.save init_run : 5.54s CPU 5.71s WALL ( 1 calls) electrons : 346.71s CPU 352.20s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 5.31s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 294.07s CPU 296.78s WALL ( 23 calls) sum_band : 49.47s CPU 49.92s WALL ( 23 calls) v_of_rho : 0.29s CPU 0.29s WALL ( 24 calls) v_h : 0.03s CPU 0.02s WALL ( 24 calls) v_xc : 0.26s CPU 0.27s WALL ( 24 calls) newd : 1.72s CPU 1.76s WALL ( 24 calls) mix_rho : 0.24s CPU 0.24s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 1128 calls) cegterg : 288.88s CPU 291.37s WALL ( 552 calls) Called by sum_band: sum_band:bec : 3.68s CPU 3.63s WALL ( 552 calls) addusdens : 1.00s CPU 1.00s WALL ( 23 calls) Called by *egterg: h_psi : 183.32s CPU 185.65s WALL ( 2042 calls) s_psi : 12.88s CPU 12.88s WALL ( 2042 calls) g_psi : 0.17s CPU 0.16s WALL ( 1466 calls) cdiaghg : 71.38s CPU 71.58s WALL ( 2018 calls) cegterg:over : 10.24s CPU 10.12s WALL ( 1466 calls) cegterg:upda : 5.61s CPU 5.60s WALL ( 1466 calls) cegterg:last : 2.79s CPU 2.85s WALL ( 552 calls) cdiaghg:chol : 2.87s CPU 2.88s WALL ( 2018 calls) cdiaghg:inve : 2.12s CPU 2.13s WALL ( 2018 calls) cdiaghg:para : 5.38s CPU 5.34s WALL ( 4036 calls) Called by h_psi: h_psi:vloc : 160.71s CPU 162.93s WALL ( 2042 calls) h_psi:vnl : 22.29s CPU 22.37s WALL ( 2042 calls) add_vuspsi : 10.82s CPU 10.89s WALL ( 2042 calls) General routines calbec : 16.36s CPU 16.40s WALL ( 2594 calls) fft : 0.83s CPU 0.81s WALL ( 728 calls) ffts : 0.08s CPU 0.09s WALL ( 188 calls) fftw : 190.35s CPU 192.74s WALL ( 809020 calls) interpolate : 0.28s CPU 0.29s WALL ( 188 calls) Parallel routines fft_scatter : 140.12s CPU 141.79s WALL ( 809936 calls) PWSCF : 6m 2.46s CPU 6m13.92s WALL This run was terminated on: 6:59:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=