Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:46 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized 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 60 23 6 3082 753 116 Max 61 24 7 3087 778 123 Sum 4349 1723 499 221989 55291 8715 bravais-lattice index = 14 lattice parameter (alat) = 11.5903 a.u. unit-cell volume = 1506.2555 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 11.590330 celldm(2)= 1.000000 celldm(3)= 1.005651 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.273137 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.273137 0.961975 0.000000 ) a(3) = ( 0.000000 0.000000 1.005651 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.283934 -0.000000 ) b(2) = ( 0.000000 1.039528 -0.000000 ) b(3) = ( 0.000000 0.000000 0.994381 ) PseudoPot. # 1 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Au 11.00 196.96660 Au( 1.00) K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5028256 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5028256 ) 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= 30 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 0.2485951), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4971903), wk = 0.0156250 k( 4) = ( 0.0000000 0.2598820 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2598820 0.2485951), wk = 0.0625000 k( 6) = ( 0.0000000 0.2598820 -0.4971903), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5197640 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5197640 0.2485951), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5197640 -0.4971903), wk = 0.0156250 k( 10) = ( 0.2500000 0.0709835 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0709835 0.2485951), wk = 0.0625000 k( 12) = ( 0.2500000 0.0709835 -0.4971903), wk = 0.0312500 k( 13) = ( 0.2500000 0.3308654 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3308654 0.2485951), wk = 0.0625000 k( 15) = ( 0.2500000 0.3308654 -0.4971903), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4487805 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4487805 0.2485951), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4487805 -0.4971903), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1888985 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1888985 0.2485951), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1888985 -0.4971903), wk = 0.0312500 k( 22) = ( -0.5000000 -0.1419669 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.1419669 0.2485951), wk = 0.0312500 k( 24) = ( -0.5000000 -0.1419669 -0.4971903), wk = 0.0156250 k( 25) = ( -0.5000000 0.1179151 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1179151 0.2485951), wk = 0.0625000 k( 27) = ( -0.5000000 0.1179151 -0.4971903), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6617309 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6617309 0.2485951), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6617309 -0.4971903), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 221989 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 55291 G-vectors FFT dimensions: ( 48, 48, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 214, 82) NL pseudopotentials 0.44 Mb ( 107, 272) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3085) G-vector shells 0.01 Mb ( 1573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 214, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 67.92413, renormalised to 68.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 76.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 26.1 secs total energy = -433.32034799 Ry Harris-Foulkes estimate = -433.84892840 Ry estimated scf accuracy < 0.70389849 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.7 total cpu time spent up to now is 36.8 secs total energy = -433.40823169 Ry Harris-Foulkes estimate = -433.95996053 Ry estimated scf accuracy < 1.16735483 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.1 total cpu time spent up to now is 44.6 secs total energy = -433.65439562 Ry Harris-Foulkes estimate = -433.66520589 Ry estimated scf accuracy < 0.02333879 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 7.4 total cpu time spent up to now is 57.6 secs total energy = -433.66329355 Ry Harris-Foulkes estimate = -433.66445818 Ry estimated scf accuracy < 0.00281146 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 5.1 total cpu time spent up to now is 68.2 secs total energy = -433.66396624 Ry Harris-Foulkes estimate = -433.66435001 Ry estimated scf accuracy < 0.00087799 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 2.7 total cpu time spent up to now is 76.1 secs total energy = -433.66413255 Ry Harris-Foulkes estimate = -433.66413660 Ry estimated scf accuracy < 0.00001488 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 87.0 secs total energy = -433.66414453 Ry Harris-Foulkes estimate = -433.66414448 Ry estimated scf accuracy < 0.00000148 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.2 total cpu time spent up to now is 94.9 secs total energy = -433.66414483 Ry Harris-Foulkes estimate = -433.66414478 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 4.0 total cpu time spent up to now is 105.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6881 PWs) bands (ev): -24.4651 -24.4651 -24.4193 -24.4193 -24.3937 -24.3937 -24.3931 -24.3931 -8.2466 -8.2466 -8.2201 -8.2201 -8.2020 -8.2020 -8.0149 -8.0149 -7.9680 -7.9680 -7.9476 -7.9476 -7.9254 -7.9254 -7.8797 -7.8797 -7.8669 -7.8669 -7.7453 -7.7453 -7.7103 -7.7103 -7.6947 -7.6947 -3.9671 -3.9671 -2.5508 -2.5508 0.6768 0.6768 1.1473 1.1473 1.3066 1.3066 1.8161 1.8161 1.8405 1.8405 2.6530 2.6530 2.9506 2.9506 3.1280 3.1280 3.3969 3.3969 3.6761 3.6761 3.8020 3.8020 4.8105 4.8105 5.0354 5.0354 5.0987 5.0987 5.6660 5.6660 6.4272 6.4272 7.2526 7.2526 8.1257 8.1257 8.1289 8.1289 8.7987 8.7987 9.2645 9.2645 10.6236 10.6236 11.1074 11.1075 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 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 0.2486 ( 6920 PWs) bands (ev): -24.4585 -24.4585 -24.4261 -24.4261 -24.3937 -24.3937 -24.3932 -24.3932 -8.2322 -8.2322 -8.2267 -8.2267 -8.1923 -8.1923 -8.0377 -8.0377 -8.0070 -8.0070 -7.9801 -7.9801 -7.9099 -7.9099 -7.8401 -7.8401 -7.8222 -7.8222 -7.7806 -7.7806 -7.7065 -7.7065 -7.6944 -7.6944 -3.7856 -3.7856 -2.7995 -2.7995 0.9094 0.9094 1.3822 1.3822 1.3927 1.3927 1.8212 1.8212 1.9634 1.9634 2.6791 2.6791 2.7748 2.7748 3.0433 3.0433 3.2359 3.2359 3.3912 3.3912 3.5919 3.5919 4.0441 4.0441 5.1307 5.1307 5.3914 5.3914 5.5668 5.5668 6.3366 6.3366 8.2204 8.2204 8.4324 8.4324 8.7319 8.7319 9.1098 9.1098 9.3371 9.3371 10.5475 10.5475 10.6268 10.6268 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 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 0.0000-0.4972 ( 6928 PWs) bands (ev): -24.4423 -24.4423 -24.4423 -24.4423 -24.3934 -24.3934 -24.3934 -24.3934 -8.2344 -8.2344 -8.2344 -8.2344 -8.1186 -8.1186 -8.1186 -8.1186 -8.0088 -8.0088 -8.0088 -8.0088 -7.8556 -7.8556 -7.8556 -7.8556 -7.8067 -7.8067 -7.8067 -7.8067 -7.6945 -7.6945 -7.6945 -7.6945 -3.3227 -3.3227 -3.3227 -3.3227 1.3445 1.3445 1.3445 1.3445 1.7402 1.7402 1.7402 1.7402 2.3702 2.3702 2.3702 2.3702 2.7774 2.7774 2.7774 2.7774 3.0872 3.0872 3.0872 3.0872 3.4138 3.4138 3.4138 3.4138 5.3779 5.3779 5.3779 5.3779 5.9704 5.9704 5.9704 5.9704 8.7704 8.7704 8.7704 8.7704 9.4641 9.4641 9.4641 9.4641 10.1363 10.1363 10.1363 10.1363 10.5238 10.5238 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 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 0.2599-0.0000 ( 6900 PWs) bands (ev): -24.4593 -24.4593 -24.4227 -24.4227 -24.4021 -24.4021 -24.3872 -24.3872 -8.2357 -8.2357 -8.2192 -8.2192 -8.1941 -8.1941 -8.0514 -8.0514 -7.9828 -7.9828 -7.9438 -7.9438 -7.9126 -7.9126 -7.8983 -7.8983 -7.8312 -7.8312 -7.7552 -7.7552 -7.7116 -7.7116 -7.7017 -7.7017 -3.9125 -3.9125 -2.5783 -2.5783 0.6932 0.6932 1.1514 1.1514 1.3410 1.3410 1.8207 1.8207 1.8846 1.8846 2.6662 2.6662 2.9527 2.9527 3.1149 3.1149 3.3948 3.3948 3.6891 3.6891 3.7990 3.7990 4.5487 4.5487 4.8726 4.8726 5.0189 5.0189 5.6860 5.6860 6.2802 6.2802 7.5357 7.5357 8.1228 8.1228 8.8829 8.8829 9.1273 9.1273 9.2388 9.2388 10.4298 10.4298 10.8609 10.8610 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 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 0.2599 0.2486 ( 6906 PWs) bands (ev): -24.4534 -24.4534 -24.4270 -24.4270 -24.4010 -24.4010 -24.3899 -24.3899 -8.2313 -8.2313 -8.2229 -8.2229 -8.1856 -8.1856 -8.0826 -8.0826 -7.9953 -7.9953 -7.9571 -7.9571 -7.9083 -7.9083 -7.8640 -7.8640 -7.8121 -7.8121 -7.7781 -7.7781 -7.7108 -7.7108 -7.6952 -7.6952 -3.7399 -3.7399 -2.8064 -2.8064 0.9108 0.9108 1.3743 1.3743 1.4222 1.4222 1.8146 1.8146 1.9824 1.9824 2.6933 2.6933 2.7686 2.7686 3.0354 3.0354 3.2086 3.2086 3.3762 3.3762 3.5835 3.5835 3.9604 3.9604 5.1400 5.1400 5.3410 5.3410 5.6840 5.6840 6.2479 6.2479 8.1708 8.1708 8.5014 8.5014 8.6762 8.6762 9.0272 9.0272 9.7259 9.7259 10.4039 10.4039 10.5292 10.5292 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 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 0.2599-0.4972 ( 6932 PWs) bands (ev): -24.4397 -24.4397 -24.4397 -24.4397 -24.3961 -24.3961 -24.3961 -24.3961 -8.2295 -8.2295 -8.2266 -8.2266 -8.1443 -8.1443 -8.1424 -8.1424 -7.9952 -7.9952 -7.9855 -7.9855 -7.8630 -7.8630 -7.8593 -7.8593 -7.8093 -7.8093 -7.7956 -7.7956 -7.7034 -7.7034 -7.6950 -7.6950 -3.2990 -3.2990 -3.2990 -3.2990 1.3428 1.3428 1.3450 1.3450 1.7355 1.7355 1.7368 1.7368 2.3119 2.3119 2.3234 2.3234 2.7595 2.7595 2.7975 2.7975 3.0835 3.0835 3.1243 3.1243 3.4027 3.4027 3.4167 3.4167 5.5328 5.5328 5.5659 5.5659 5.9272 5.9272 5.9330 5.9330 8.3837 8.3837 8.4316 8.4316 9.2080 9.2080 9.2314 9.2314 10.1324 10.1324 10.1894 10.1894 10.4671 10.4672 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 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 = 0.0000-0.5198 0.0000 ( 6894 PWs) bands (ev): -24.4503 -24.4503 -24.4308 -24.4308 -24.4045 -24.4045 -24.3857 -24.3857 -8.2229 -8.2229 -8.2210 -8.2210 -8.1763 -8.1763 -8.0906 -8.0906 -7.9818 -7.9818 -7.9719 -7.9719 -7.9036 -7.9036 -7.8826 -7.8826 -7.8204 -7.8204 -7.7629 -7.7629 -7.7137 -7.7137 -7.7051 -7.7051 -3.8568 -3.8568 -2.6067 -2.6067 0.7070 0.7070 1.1547 1.1547 1.3691 1.3691 1.8114 1.8114 1.9564 1.9564 2.6897 2.6897 2.9579 2.9579 3.1063 3.1063 3.4014 3.4014 3.7201 3.7201 3.8004 3.8004 4.2176 4.2176 4.7659 4.7659 4.9643 4.9643 5.6961 5.6961 6.1957 6.1957 7.7162 7.7162 8.1713 8.1713 9.0376 9.0376 9.9330 9.9330 10.2034 10.2034 10.2107 10.2107 10.3044 10.3044 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 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 = 0.0000-0.5198 0.2486 ( 6916 PWs) bands (ev): -24.4461 -24.4461 -24.4309 -24.4309 -24.4046 -24.4046 -24.3899 -24.3899 -8.2291 -8.2291 -8.2156 -8.2156 -8.1796 -8.1796 -8.1188 -8.1188 -7.9849 -7.9849 -7.9445 -7.9445 -7.9086 -7.9086 -7.8816 -7.8816 -7.8093 -7.8093 -7.7746 -7.7746 -7.7156 -7.7156 -7.6946 -7.6946 -3.6935 -3.6935 -2.8144 -2.8144 0.9123 0.9123 1.3758 1.3758 1.4396 1.4396 1.8083 1.8083 2.0019 2.0019 2.7019 2.7019 2.7763 2.7763 3.0239 3.0239 3.1885 3.1885 3.3660 3.3660 3.5737 3.5737 3.8726 3.8726 5.1806 5.1806 5.3161 5.3161 5.7295 5.7295 6.1603 6.1603 8.0389 8.0389 8.4485 8.4485 8.8440 8.8440 9.3598 9.3598 9.4019 9.4019 10.3491 10.3491 10.5641 10.5641 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 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 = 0.0000-0.5198-0.4972 ( 6920 PWs) bands (ev): -24.4366 -24.4366 -24.4366 -24.4366 -24.3991 -24.3991 -24.3991 -24.3991 -8.2166 -8.2166 -8.2166 -8.2166 -8.1700 -8.1700 -8.1700 -8.1700 -7.9751 -7.9751 -7.9751 -7.9751 -7.8657 -7.8657 -7.8657 -7.8657 -7.7999 -7.7999 -7.7999 -7.7999 -7.7031 -7.7031 -7.7031 -7.7031 -3.2754 -3.2754 -3.2754 -3.2754 1.3433 1.3433 1.3433 1.3433 1.7315 1.7315 1.7315 1.7315 2.2713 2.2713 2.2713 2.2713 2.7770 2.7770 2.7770 2.7770 3.1262 3.1262 3.1262 3.1262 3.3994 3.3994 3.3994 3.3994 5.7854 5.7854 5.7854 5.7854 5.8532 5.8532 5.8532 5.8532 8.1058 8.1058 8.1058 8.1058 8.7916 8.7916 8.7916 8.7916 10.3564 10.3564 10.3564 10.3564 10.8027 10.8027 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 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 0.0710-0.0000 ( 6900 PWs) bands (ev): -24.4593 -24.4593 -24.4227 -24.4227 -24.4021 -24.4021 -24.3872 -24.3872 -8.2357 -8.2357 -8.2192 -8.2192 -8.1941 -8.1941 -8.0514 -8.0514 -7.9828 -7.9828 -7.9438 -7.9438 -7.9126 -7.9126 -7.8983 -7.8983 -7.8312 -7.8312 -7.7552 -7.7552 -7.7116 -7.7116 -7.7017 -7.7017 -3.9125 -3.9125 -2.5783 -2.5783 0.6932 0.6932 1.1514 1.1514 1.3410 1.3410 1.8207 1.8207 1.8846 1.8846 2.6662 2.6662 2.9527 2.9527 3.1149 3.1149 3.3948 3.3948 3.6891 3.6891 3.7990 3.7990 4.5487 4.5487 4.8726 4.8726 5.0189 5.0189 5.6860 5.6860 6.2802 6.2802 7.5357 7.5357 8.1228 8.1228 8.8829 8.8829 9.1273 9.1273 9.2388 9.2388 10.4298 10.4298 10.8610 10.8611 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 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 0.0710 0.2486 ( 6906 PWs) bands (ev): -24.4534 -24.4534 -24.4270 -24.4270 -24.4010 -24.4010 -24.3899 -24.3899 -8.2313 -8.2313 -8.2229 -8.2229 -8.1856 -8.1856 -8.0826 -8.0826 -7.9953 -7.9953 -7.9571 -7.9571 -7.9083 -7.9083 -7.8640 -7.8640 -7.8121 -7.8121 -7.7781 -7.7781 -7.7108 -7.7108 -7.6952 -7.6952 -3.7399 -3.7399 -2.8064 -2.8064 0.9108 0.9108 1.3743 1.3743 1.4222 1.4222 1.8146 1.8146 1.9824 1.9824 2.6933 2.6933 2.7686 2.7686 3.0354 3.0354 3.2086 3.2086 3.3762 3.3762 3.5835 3.5835 3.9604 3.9604 5.1400 5.1400 5.3410 5.3410 5.6840 5.6840 6.2479 6.2479 8.1708 8.1708 8.5014 8.5014 8.6762 8.6762 9.0272 9.0272 9.7259 9.7259 10.4039 10.4039 10.5291 10.5292 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 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 0.0710-0.4972 ( 6932 PWs) bands (ev): -24.4397 -24.4397 -24.4397 -24.4397 -24.3961 -24.3961 -24.3961 -24.3961 -8.2295 -8.2295 -8.2266 -8.2266 -8.1443 -8.1443 -8.1424 -8.1424 -7.9952 -7.9952 -7.9855 -7.9855 -7.8630 -7.8630 -7.8593 -7.8593 -7.8093 -7.8093 -7.7956 -7.7956 -7.7034 -7.7034 -7.6950 -7.6950 -3.2990 -3.2990 -3.2990 -3.2990 1.3428 1.3428 1.3450 1.3450 1.7355 1.7355 1.7368 1.7368 2.3119 2.3119 2.3234 2.3234 2.7595 2.7595 2.7975 2.7975 3.0835 3.0835 3.1243 3.1243 3.4027 3.4027 3.4167 3.4167 5.5328 5.5328 5.5659 5.5659 5.9272 5.9272 5.9330 5.9330 8.3837 8.3837 8.4316 8.4316 9.2080 9.2080 9.2314 9.2314 10.1324 10.1324 10.1894 10.1894 10.4671 10.4672 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 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 0.3309-0.0000 ( 6906 PWs) bands (ev): -24.4528 -24.4528 -24.4205 -24.4205 -24.4148 -24.4148 -24.3832 -24.3832 -8.2316 -8.2316 -8.2150 -8.2150 -8.1978 -8.1978 -8.0637 -8.0637 -7.9960 -7.9960 -7.9682 -7.9682 -7.9019 -7.9019 -7.8830 -7.8830 -7.8145 -7.8145 -7.7735 -7.7735 -7.7152 -7.7152 -7.6892 -7.6892 -3.8631 -3.8631 -2.6095 -2.6095 0.7070 0.7070 1.1558 1.1558 1.3744 1.3744 1.8107 1.8107 1.9551 1.9551 2.6907 2.6907 2.9572 2.9572 3.0961 3.0961 3.3993 3.3993 3.7214 3.7214 3.7903 3.7903 4.3765 4.3765 4.7528 4.7528 4.8173 4.8173 5.6960 5.6960 6.2097 6.2097 7.7228 7.7228 8.3957 8.3957 9.0439 9.0439 9.5191 9.5191 10.0532 10.0532 10.4389 10.4389 10.5716 10.5716 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 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 0.3309 0.2486 ( 6917 PWs) bands (ev): -24.4481 -24.4481 -24.4253 -24.4253 -24.4102 -24.4102 -24.3879 -24.3879 -8.2444 -8.2444 -8.2243 -8.2243 -8.1713 -8.1713 -8.1049 -8.1049 -7.9903 -7.9903 -7.9396 -7.9396 -7.9238 -7.9238 -7.8596 -7.8596 -7.8210 -7.8210 -7.7783 -7.7783 -7.7096 -7.7096 -7.6866 -7.6866 -3.6993 -3.6993 -2.8177 -2.8177 0.9120 0.9120 1.3779 1.3779 1.4422 1.4422 1.8066 1.8066 2.0041 2.0041 2.7196 2.7196 2.7627 2.7627 3.0277 3.0277 3.1786 3.1786 3.3667 3.3667 3.5738 3.5738 3.9045 3.9045 5.1427 5.1427 5.3110 5.3110 5.7230 5.7230 6.1645 6.1645 8.3330 8.3330 8.5815 8.5815 8.8164 8.8164 8.9650 8.9650 9.3862 9.3862 10.1671 10.1671 10.7240 10.7240 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 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 0.3309-0.4972 ( 6946 PWs) bands (ev): -24.4367 -24.4367 -24.4367 -24.4367 -24.3991 -24.3991 -24.3991 -24.3991 -8.2347 -8.2347 -8.2347 -8.2347 -8.1530 -8.1530 -8.1530 -8.1530 -7.9747 -7.9747 -7.9747 -7.9747 -7.8689 -7.8689 -7.8689 -7.8689 -7.8006 -7.8006 -7.8006 -7.8006 -7.6971 -7.6971 -7.6971 -7.6971 -3.2799 -3.2799 -3.2799 -3.2799 1.3440 1.3440 1.3440 1.3440 1.7326 1.7326 1.7326 1.7326 2.2743 2.2743 2.2743 2.2743 2.7804 2.7804 2.7804 2.7804 3.1189 3.1189 3.1189 3.1189 3.4082 3.4082 3.4082 3.4082 5.7677 5.7677 5.7677 5.7677 5.8512 5.8512 5.8512 5.8512 8.3488 8.3488 8.3488 8.3488 8.6650 8.6650 8.6650 8.6650 10.1932 10.1932 10.1933 10.1933 10.6752 10.6752 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 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 = 0.2500-0.4488 0.0000 ( 6939 PWs) bands (ev): -24.4447 -24.4447 -24.4300 -24.4300 -24.4131 -24.4131 -24.3836 -24.3836 -8.2372 -8.2372 -8.2121 -8.2121 -8.1772 -8.1772 -8.1056 -8.1056 -8.0131 -8.0131 -7.9601 -7.9601 -7.8755 -7.8755 -7.8650 -7.8650 -7.8559 -7.8559 -7.7490 -7.7490 -7.7205 -7.7205 -7.6897 -7.6897 -3.8463 -3.8463 -2.5772 -2.5772 0.6934 0.6934 1.1527 1.1527 1.3694 1.3694 1.8093 1.8093 1.9245 1.9245 2.7178 2.7178 2.9380 2.9380 3.1069 3.1069 3.3920 3.3920 3.6968 3.6968 3.7980 3.7980 4.3533 4.3533 4.7056 4.7056 4.9429 4.9429 5.6613 5.6613 6.3085 6.3085 7.7487 7.7487 8.5971 8.5971 8.9454 8.9454 9.0757 9.0757 9.5317 9.5317 10.0063 10.0063 10.3350 10.3350 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 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 = 0.2500-0.4488 0.2486 ( 6930 PWs) bands (ev): -24.4412 -24.4412 -24.4298 -24.4298 -24.4112 -24.4112 -24.3891 -24.3891 -8.2345 -8.2345 -8.2192 -8.2192 -8.1823 -8.1823 -8.1400 -8.1400 -8.0004 -8.0004 -7.9255 -7.9255 -7.9019 -7.9019 -7.8612 -7.8612 -7.8281 -7.8281 -7.7643 -7.7643 -7.7138 -7.7138 -7.6926 -7.6926 -3.6843 -3.6843 -2.7960 -2.7960 0.9122 0.9122 1.3821 1.3821 1.4399 1.4399 1.8048 1.8048 1.9972 1.9972 2.7361 2.7361 2.7759 2.7759 3.0239 3.0239 3.2118 3.2118 3.4016 3.4016 3.5855 3.5855 3.9829 3.9829 4.8559 4.8559 5.1801 5.1801 5.6915 5.6915 6.1874 6.1874 8.3816 8.3816 8.6095 8.6095 8.7241 8.7241 8.9214 8.9214 9.9867 9.9867 10.4093 10.4093 10.5631 10.5632 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 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 = 0.2500-0.4488-0.4972 ( 6934 PWs) bands (ev): -24.4341 -24.4341 -24.4341 -24.4341 -24.4017 -24.4017 -24.4017 -24.4017 -8.2386 -8.2386 -8.2275 -8.2275 -8.1771 -8.1771 -8.1629 -8.1629 -7.9729 -7.9729 -7.9631 -7.9631 -7.8728 -7.8728 -7.8519 -7.8519 -7.7996 -7.7996 -7.7971 -7.7971 -7.7042 -7.7042 -7.6993 -7.6993 -3.2668 -3.2668 -3.2665 -3.2665 1.3516 1.3516 1.3535 1.3535 1.7264 1.7264 1.7282 1.7282 2.3264 2.3264 2.3345 2.3345 2.7423 2.7423 2.7882 2.7882 3.1613 3.1613 3.2162 3.2162 3.3944 3.3944 3.4147 3.4147 5.4282 5.4282 5.4730 5.4730 5.6894 5.6894 5.7125 5.7125 8.4979 8.4979 8.5270 8.5270 9.0993 9.0993 9.1033 9.1033 10.2691 10.2691 10.2740 10.2740 10.9021 10.9029 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 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 = 0.2500-0.1889 0.0000 ( 6913 PWs) bands (ev): -24.4547 -24.4547 -24.4255 -24.4255 -24.4042 -24.4042 -24.3870 -24.3870 -8.2427 -8.2427 -8.2109 -8.2109 -8.1843 -8.1843 -8.0853 -8.0853 -8.0105 -8.0105 -7.9113 -7.9113 -7.8962 -7.8962 -7.8797 -7.8797 -7.8713 -7.8713 -7.7348 -7.7348 -7.7214 -7.7214 -7.7005 -7.7005 -3.8955 -3.8955 -2.5457 -2.5457 0.6785 0.6785 1.1481 1.1481 1.3370 1.3370 1.8211 1.8211 1.8539 1.8539 2.6857 2.6857 2.9387 2.9387 3.1207 3.1207 3.3859 3.3859 3.6846 3.6846 3.7999 3.7999 4.5618 4.5618 4.8358 4.8358 5.0932 5.0932 5.6427 5.6427 6.3272 6.3272 7.6542 7.6542 8.3400 8.3400 8.6127 8.6127 8.9879 8.9879 9.1450 9.1450 9.9040 9.9040 10.4467 10.4467 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 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 = 0.2500-0.1889 0.2486 ( 6930 PWs) bands (ev): -24.4492 -24.4492 -24.4284 -24.4284 -24.4028 -24.4028 -24.3910 -24.3910 -8.2248 -8.2248 -8.2160 -8.2160 -8.1977 -8.1977 -8.1170 -8.1170 -8.0077 -8.0077 -7.9340 -7.9340 -7.8892 -7.8892 -7.8582 -7.8582 -7.8317 -7.8317 -7.7592 -7.7592 -7.7148 -7.7148 -7.7033 -7.7033 -3.7248 -3.7248 -2.7847 -2.7847 0.9114 0.9114 1.3822 1.3822 1.4166 1.4166 1.8116 1.8116 1.9746 1.9746 2.7163 2.7163 2.7712 2.7712 3.0345 3.0345 3.2344 3.2344 3.4152 3.4152 3.5957 3.5957 4.0790 4.0790 4.8396 4.8396 5.2471 5.2471 5.5242 5.5242 6.2697 6.2697 8.4856 8.4856 8.6430 8.6430 8.8564 8.8564 9.0683 9.0683 9.3351 9.3351 9.9701 9.9701 10.8999 10.8999 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 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 = 0.2500-0.1889-0.4972 ( 6946 PWs) bands (ev): -24.4375 -24.4375 -24.4375 -24.4375 -24.3983 -24.3983 -24.3983 -24.3983 -8.2361 -8.2361 -8.2223 -8.2223 -8.1661 -8.1661 -8.1495 -8.1495 -7.9912 -7.9912 -7.9737 -7.9737 -7.8690 -7.8690 -7.8443 -7.8443 -7.8039 -7.8039 -7.7931 -7.7931 -7.7119 -7.7119 -7.6974 -7.6974 -3.2858 -3.2858 -3.2856 -3.2856 1.3516 1.3516 1.3520 1.3520 1.7289 1.7289 1.7340 1.7340 2.3665 2.3665 2.3875 2.3875 2.7189 2.7189 2.8050 2.8050 3.1285 3.1285 3.2253 3.2253 3.3938 3.3938 3.4297 3.4297 5.1928 5.1928 5.2379 5.2379 5.8155 5.8155 5.8177 5.8177 8.7172 8.7172 8.7376 8.7376 9.4210 9.4210 9.5317 9.5317 10.2497 10.2497 10.2691 10.2691 10.7699 10.7699 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 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 =-0.5000-0.1420 0.0000 ( 6894 PWs) bands (ev): -24.4503 -24.4503 -24.4308 -24.4308 -24.4045 -24.4045 -24.3857 -24.3857 -8.2229 -8.2229 -8.2210 -8.2210 -8.1763 -8.1763 -8.0906 -8.0906 -7.9818 -7.9818 -7.9719 -7.9719 -7.9036 -7.9036 -7.8826 -7.8826 -7.8204 -7.8204 -7.7629 -7.7629 -7.7137 -7.7137 -7.7051 -7.7051 -3.8568 -3.8568 -2.6067 -2.6067 0.7070 0.7070 1.1547 1.1547 1.3691 1.3691 1.8114 1.8114 1.9564 1.9564 2.6897 2.6897 2.9579 2.9579 3.1063 3.1063 3.4014 3.4014 3.7201 3.7201 3.8004 3.8004 4.2176 4.2176 4.7659 4.7659 4.9643 4.9643 5.6961 5.6961 6.1957 6.1957 7.7162 7.7162 8.1713 8.1713 9.0376 9.0376 9.9330 9.9330 10.2034 10.2034 10.2107 10.2107 10.3044 10.3044 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 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 =-0.5000-0.1420 0.2486 ( 6916 PWs) bands (ev): -24.4461 -24.4461 -24.4309 -24.4309 -24.4045 -24.4045 -24.3899 -24.3899 -8.2291 -8.2291 -8.2156 -8.2156 -8.1796 -8.1796 -8.1188 -8.1188 -7.9849 -7.9849 -7.9445 -7.9445 -7.9086 -7.9086 -7.8817 -7.8817 -7.8093 -7.8093 -7.7746 -7.7746 -7.7156 -7.7156 -7.6946 -7.6946 -3.6935 -3.6935 -2.8144 -2.8144 0.9123 0.9123 1.3758 1.3758 1.4396 1.4396 1.8083 1.8083 2.0019 2.0019 2.7019 2.7019 2.7763 2.7763 3.0239 3.0239 3.1885 3.1885 3.3660 3.3660 3.5737 3.5737 3.8726 3.8726 5.1806 5.1806 5.3161 5.3161 5.7295 5.7295 6.1603 6.1603 8.0389 8.0389 8.4485 8.4485 8.8440 8.8440 9.3598 9.3598 9.4019 9.4019 10.3491 10.3491 10.5642 10.5642 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 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 =-0.5000-0.1420-0.4972 ( 6920 PWs) bands (ev): -24.4366 -24.4366 -24.4366 -24.4366 -24.3991 -24.3991 -24.3991 -24.3991 -8.2166 -8.2166 -8.2166 -8.2166 -8.1700 -8.1700 -8.1700 -8.1700 -7.9750 -7.9750 -7.9750 -7.9750 -7.8657 -7.8657 -7.8657 -7.8657 -7.7999 -7.7999 -7.7999 -7.7999 -7.7031 -7.7031 -7.7031 -7.7031 -3.2754 -3.2754 -3.2754 -3.2754 1.3433 1.3433 1.3433 1.3433 1.7315 1.7315 1.7315 1.7315 2.2713 2.2713 2.2713 2.2713 2.7770 2.7770 2.7770 2.7770 3.1262 3.1262 3.1262 3.1262 3.3994 3.3994 3.3994 3.3994 5.7854 5.7854 5.7854 5.7854 5.8532 5.8532 5.8532 5.8532 8.1058 8.1058 8.1058 8.1058 8.7916 8.7916 8.7916 8.7916 10.3564 10.3564 10.3564 10.3564 10.8027 10.8027 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 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 0.1179 0.0000 ( 6939 PWs) bands (ev): -24.4447 -24.4447 -24.4300 -24.4300 -24.4131 -24.4131 -24.3836 -24.3836 -8.2372 -8.2372 -8.2121 -8.2121 -8.1772 -8.1772 -8.1056 -8.1056 -8.0131 -8.0131 -7.9601 -7.9601 -7.8755 -7.8755 -7.8650 -7.8650 -7.8559 -7.8559 -7.7490 -7.7490 -7.7205 -7.7205 -7.6897 -7.6897 -3.8463 -3.8463 -2.5772 -2.5772 0.6934 0.6934 1.1527 1.1527 1.3694 1.3694 1.8093 1.8093 1.9245 1.9245 2.7178 2.7178 2.9380 2.9380 3.1069 3.1069 3.3920 3.3920 3.6968 3.6968 3.7980 3.7980 4.3533 4.3533 4.7056 4.7056 4.9429 4.9429 5.6613 5.6613 6.3085 6.3085 7.7487 7.7487 8.5971 8.5971 8.9454 8.9454 9.0757 9.0757 9.5317 9.5317 10.0063 10.0063 10.3349 10.3350 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 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 0.1179 0.2486 ( 6930 PWs) bands (ev): -24.4412 -24.4412 -24.4298 -24.4298 -24.4112 -24.4112 -24.3891 -24.3891 -8.2345 -8.2345 -8.2192 -8.2192 -8.1823 -8.1823 -8.1400 -8.1400 -8.0004 -8.0004 -7.9255 -7.9255 -7.9019 -7.9019 -7.8612 -7.8612 -7.8281 -7.8281 -7.7643 -7.7643 -7.7138 -7.7138 -7.6926 -7.6926 -3.6843 -3.6843 -2.7960 -2.7960 0.9122 0.9122 1.3821 1.3821 1.4399 1.4399 1.8048 1.8048 1.9972 1.9972 2.7361 2.7361 2.7759 2.7759 3.0239 3.0239 3.2118 3.2118 3.4016 3.4016 3.5855 3.5855 3.9829 3.9829 4.8559 4.8559 5.1801 5.1801 5.6915 5.6915 6.1874 6.1874 8.3816 8.3816 8.6095 8.6095 8.7241 8.7241 8.9214 8.9214 9.9867 9.9867 10.4093 10.4093 10.5631 10.5632 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 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 0.1179-0.4972 ( 6934 PWs) bands (ev): -24.4341 -24.4341 -24.4341 -24.4341 -24.4017 -24.4017 -24.4017 -24.4017 -8.2386 -8.2386 -8.2275 -8.2275 -8.1771 -8.1771 -8.1629 -8.1629 -7.9729 -7.9729 -7.9631 -7.9631 -7.8728 -7.8728 -7.8519 -7.8519 -7.7996 -7.7996 -7.7971 -7.7971 -7.7042 -7.7042 -7.6993 -7.6993 -3.2668 -3.2668 -3.2665 -3.2665 1.3516 1.3516 1.3535 1.3535 1.7264 1.7264 1.7282 1.7282 2.3264 2.3264 2.3345 2.3345 2.7423 2.7423 2.7882 2.7882 3.1613 3.1613 3.2162 3.2162 3.3944 3.3944 3.4147 3.4147 5.4282 5.4282 5.4729 5.4729 5.6894 5.6894 5.7125 5.7125 8.4979 8.4979 8.5270 8.5270 9.0993 9.0993 9.1033 9.1033 10.2690 10.2691 10.2740 10.2740 10.9022 10.9029 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 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 =-0.5000-0.6617 0.0000 ( 6950 PWs) bands (ev): -24.4320 -24.4320 -24.4302 -24.4302 -24.4269 -24.4269 -24.3823 -24.3823 -8.2420 -8.2420 -8.2130 -8.2130 -8.1628 -8.1628 -8.1392 -8.1392 -8.0224 -8.0224 -7.9451 -7.9451 -7.9145 -7.9145 -7.8452 -7.8452 -7.8379 -7.8379 -7.7424 -7.7424 -7.7224 -7.7224 -7.6821 -7.6821 -3.8345 -3.8345 -2.5490 -2.5490 0.6800 0.6800 1.1486 1.1486 1.3699 1.3699 1.8071 1.8071 1.9029 1.9029 2.7472 2.7472 2.9264 2.9264 3.1158 3.1158 3.3849 3.3849 3.6920 3.6920 3.8117 3.8117 4.1292 4.1292 4.8573 4.8573 5.1096 5.1096 5.6142 5.6142 6.4211 6.4211 7.7108 7.7108 8.4759 8.4759 8.9428 8.9428 9.0620 9.0620 9.1466 9.1466 10.3069 10.3070 10.4717 10.4717 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 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 =-0.5000-0.6617 0.2486 ( 6926 PWs) bands (ev): -24.4317 -24.4317 -24.4304 -24.4304 -24.4204 -24.4204 -24.3889 -24.3889 -8.2335 -8.2335 -8.2127 -8.2127 -8.1948 -8.1948 -8.1686 -8.1686 -8.0056 -8.0056 -7.9173 -7.9173 -7.8943 -7.8943 -7.8524 -7.8524 -7.8284 -7.8284 -7.7594 -7.7594 -7.7124 -7.7124 -7.6916 -7.6916 -3.6740 -3.6740 -2.7784 -2.7784 0.9137 0.9137 1.3882 1.3882 1.4393 1.4393 1.8029 1.8029 1.9937 1.9937 2.7561 2.7561 2.7842 2.7842 3.0254 3.0254 3.2261 3.2261 3.4574 3.4574 3.5874 3.5874 4.1127 4.1127 4.6289 4.6289 5.0635 5.0635 5.5520 5.5520 6.1655 6.1655 8.5191 8.5191 8.8628 8.8628 8.9648 8.9648 9.0971 9.0971 9.3880 9.3880 10.5415 10.5416 10.6696 10.6698 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 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 =-0.5000-0.6617-0.4972 ( 6904 PWs) bands (ev): -24.4310 -24.4310 -24.4310 -24.4310 -24.4047 -24.4047 -24.4047 -24.4047 -8.2413 -8.2413 -8.2413 -8.2413 -8.1797 -8.1797 -8.1797 -8.1797 -7.9601 -7.9601 -7.9601 -7.9601 -7.8593 -7.8593 -7.8593 -7.8593 -7.7957 -7.7957 -7.7957 -7.7957 -7.7004 -7.7004 -7.7004 -7.7004 -3.2576 -3.2576 -3.2576 -3.2576 1.3619 1.3619 1.3619 1.3619 1.7227 1.7227 1.7227 1.7227 2.3890 2.3890 2.3890 2.3890 2.7523 2.7523 2.7523 2.7523 3.2574 3.2574 3.2574 3.2574 3.4174 3.4174 3.4174 3.4174 5.2574 5.2574 5.2574 5.2574 5.4504 5.4504 5.4504 5.4504 8.8968 8.8968 8.8968 8.8968 9.5901 9.5901 9.5901 9.5901 10.2427 10.2427 10.2427 10.2427 10.6573 10.6574 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 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 6.9597 ev ! total energy = -433.66414485 Ry Harris-Foulkes estimate = -433.66414485 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.96512601 Ry hartree contribution = 92.72415641 Ry xc contribution = -117.40410110 Ry ewald contribution = -291.01907416 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2PAu.save init_run : 3.54s CPU 3.70s WALL ( 1 calls) electrons : 94.42s CPU 95.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 3.03s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 79.86s CPU 80.93s WALL ( 10 calls) sum_band : 12.71s CPU 12.88s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.76s CPU 1.80s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.16s WALL ( 630 calls) cegterg : 77.33s CPU 78.18s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.83s CPU 2.83s WALL ( 300 calls) addusdens : 1.34s CPU 1.34s WALL ( 10 calls) Called by *egterg: h_psi : 44.90s CPU 45.71s WALL ( 1513 calls) s_psi : 5.38s CPU 5.37s WALL ( 1513 calls) g_psi : 0.05s CPU 0.06s WALL ( 1183 calls) cdiaghg : 23.39s CPU 23.53s WALL ( 1453 calls) cegterg:over : 2.72s CPU 2.63s WALL ( 1183 calls) cegterg:upda : 1.62s CPU 1.65s WALL ( 1183 calls) cegterg:last : 0.52s CPU 0.56s WALL ( 300 calls) cdiaghg:chol : 0.97s CPU 1.05s WALL ( 1453 calls) cdiaghg:inve : 0.64s CPU 0.71s WALL ( 1453 calls) cdiaghg:para : 1.40s CPU 1.41s WALL ( 2906 calls) Called by h_psi: h_psi:vloc : 36.79s CPU 37.54s WALL ( 1513 calls) h_psi:vnl : 8.05s CPU 8.10s WALL ( 1513 calls) add_vuspsi : 4.41s CPU 4.41s WALL ( 1513 calls) General routines calbec : 4.88s CPU 4.95s WALL ( 1813 calls) fft : 0.28s CPU 0.29s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 40.66s CPU 41.49s WALL ( 334048 calls) interpolate : 0.09s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 28.52s CPU 29.14s WALL ( 334432 calls) PWSCF : 1m44.80s CPU 1m51.90s WALL This run was terminated on: 20: 7:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=