Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:36 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 67 26 7 6655 1648 243 Max 68 27 8 6666 1675 252 Sum 4873 1929 547 479627 119621 17755 bravais-lattice index = 14 lattice parameter (alat) = 11.4914 a.u. unit-cell volume = 3252.8782 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 11.491424 celldm(2)= 1.094392 celldm(3)= 1.958724 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.094392 0.000000 ) a(3) = ( 0.000000 0.000000 1.958724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.913749 -0.000000 ) b(3) = ( 0.000000 0.000000 0.510536 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -0.9793619 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5471962 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5471962 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9793619 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9793619 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5471962 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5471962 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9793619 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1701788), wk = 0.0416667 k( 3) = ( 0.0000000 0.2284373 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2284373 0.1701788), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4568745 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4568745 0.1701788), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1701788), wk = 0.0833333 k( 9) = ( 0.2500000 0.2284373 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2284373 0.1701788), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4568745 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4568745 0.1701788), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1701788), wk = 0.0416667 k( 15) = ( -0.5000000 0.2284373 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2284373 0.1701788), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4568745 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4568745 0.1701788), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 479627 G-vectors FFT dimensions: ( 75, 90, 150) Smooth grid: 119621 G-vectors FFT dimensions: ( 48, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 450, 130) NL pseudopotentials 1.32 Mb ( 225, 384) Each V/rho on FFT grid 0.31 Mb ( 20250) Each G-vector array 0.05 Mb ( 6666) G-vector shells 0.03 Mb ( 3367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.57 Mb ( 450, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.52 Mb ( 384, 2, 130) Arrays for rho mixing 2.47 Mb ( 20250, 8) Initial potential from superposition of free atoms starting charge 107.88118, renormalised to 108.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 75.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.53E-04, avg # of iterations = 2.8 total cpu time spent up to now is 38.5 secs total energy = -617.10191950 Ry Harris-Foulkes estimate = -617.66982439 Ry estimated scf accuracy < 0.80132863 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 4.7 total cpu time spent up to now is 57.8 secs total energy = -617.20598972 Ry Harris-Foulkes estimate = -617.78823396 Ry estimated scf accuracy < 1.17535454 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 2.3 total cpu time spent up to now is 72.1 secs total energy = -617.45242923 Ry Harris-Foulkes estimate = -617.46333037 Ry estimated scf accuracy < 0.02156246 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 7.6 total cpu time spent up to now is 96.1 secs total energy = -617.46264077 Ry Harris-Foulkes estimate = -617.46624763 Ry estimated scf accuracy < 0.00758712 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-06, avg # of iterations = 3.9 total cpu time spent up to now is 112.4 secs total energy = -617.46433902 Ry Harris-Foulkes estimate = -617.46460507 Ry estimated scf accuracy < 0.00065933 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 3.8 total cpu time spent up to now is 127.6 secs total energy = -617.46445157 Ry Harris-Foulkes estimate = -617.46446309 Ry estimated scf accuracy < 0.00003898 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 3.7 total cpu time spent up to now is 144.2 secs total energy = -617.46446147 Ry Harris-Foulkes estimate = -617.46447003 Ry estimated scf accuracy < 0.00001989 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.2 total cpu time spent up to now is 158.0 secs total energy = -617.46446588 Ry Harris-Foulkes estimate = -617.46446691 Ry estimated scf accuracy < 0.00000286 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.1 total cpu time spent up to now is 171.5 secs total energy = -617.46446653 Ry Harris-Foulkes estimate = -617.46446648 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 4.5 total cpu time spent up to now is 192.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14905 PWs) bands (ev): -26.1016 -26.1016 -26.1014 -26.1014 -25.8824 -25.8824 -25.8822 -25.8822 -25.8683 -25.8683 -25.8682 -25.8682 -9.8140 -9.8140 -9.8130 -9.8130 -9.6379 -9.6379 -9.6189 -9.6189 -9.6078 -9.6078 -9.5598 -9.5598 -9.5499 -9.5499 -9.5306 -9.5306 -9.4764 -9.4764 -9.4748 -9.4748 -9.3750 -9.3750 -9.3691 -9.3691 -9.3237 -9.3237 -9.2998 -9.2998 -9.2989 -9.2989 -9.2880 -9.2880 -9.2616 -9.2616 -9.2577 -9.2577 -6.3107 -6.3107 -6.2325 -6.2325 -2.2510 -2.2510 -2.0791 -2.0791 -1.9258 -1.9258 -1.9002 -1.9002 -1.6541 -1.6541 -1.6476 -1.6476 -0.3600 -0.3600 -0.3051 -0.3051 -0.0309 -0.0309 -0.0102 -0.0102 0.7618 0.7618 0.7765 0.7765 0.9191 0.9191 0.9542 0.9542 0.9777 0.9777 1.0806 1.0806 1.5549 1.5549 1.5586 1.5586 2.6028 2.6028 2.7417 2.7417 3.0455 3.0455 3.4535 3.4535 4.1424 4.1424 4.3058 4.3058 4.4588 4.4588 4.6226 4.6226 4.8566 4.8566 4.8851 4.8851 5.7471 5.7471 5.8006 5.8006 6.2321 6.2321 6.6744 6.6744 6.8902 6.8902 7.4489 7.4489 7.8153 7.8153 7.9671 7.9671 8.1198 8.1198 8.2002 8.2002 8.2016 8.2016 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1702 ( 14924 PWs) bands (ev): -26.1016 -26.1016 -26.1015 -26.1015 -25.8824 -25.8824 -25.8822 -25.8822 -25.8683 -25.8683 -25.8682 -25.8682 -9.8138 -9.8138 -9.8133 -9.8133 -9.6347 -9.6347 -9.6267 -9.6267 -9.5954 -9.5954 -9.5755 -9.5755 -9.5393 -9.5393 -9.5322 -9.5322 -9.4763 -9.4763 -9.4755 -9.4755 -9.3737 -9.3737 -9.3707 -9.3707 -9.3176 -9.3176 -9.3057 -9.3057 -9.2961 -9.2961 -9.2907 -9.2907 -9.2609 -9.2609 -9.2590 -9.2590 -6.2912 -6.2912 -6.2521 -6.2521 -2.2104 -2.2104 -2.1246 -2.1246 -1.9195 -1.9195 -1.9067 -1.9067 -1.6520 -1.6520 -1.6488 -1.6488 -0.3467 -0.3467 -0.3195 -0.3195 -0.0266 -0.0266 -0.0165 -0.0165 0.7747 0.7747 0.7811 0.7811 0.9446 0.9446 0.9554 0.9554 0.9871 0.9871 1.0482 1.0482 1.5564 1.5564 1.5583 1.5583 2.6456 2.6456 2.7214 2.7214 3.0866 3.0866 3.2864 3.2864 4.1785 4.1785 4.2593 4.2593 4.5093 4.5093 4.5869 4.5869 4.8688 4.8688 4.8817 4.8817 5.8752 5.8752 6.0584 6.0584 6.3574 6.3574 6.4877 6.4877 6.6673 6.6673 7.1448 7.1448 7.7133 7.7133 8.0463 8.0463 8.0773 8.0773 8.1225 8.1226 8.3936 8.3936 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2284-0.0000 ( 14952 PWs) bands (ev): -26.1016 -26.1016 -26.1015 -26.1015 -25.8804 -25.8804 -25.8802 -25.8802 -25.8704 -25.8704 -25.8702 -25.8702 -9.8147 -9.8147 -9.8140 -9.8140 -9.6334 -9.6334 -9.6200 -9.6200 -9.6049 -9.6049 -9.5717 -9.5717 -9.5482 -9.5482 -9.5360 -9.5360 -9.4804 -9.4804 -9.4791 -9.4791 -9.3639 -9.3639 -9.3601 -9.3601 -9.3193 -9.3193 -9.3091 -9.3091 -9.3005 -9.3005 -9.2864 -9.2864 -9.2677 -9.2677 -9.2636 -9.2636 -6.2721 -6.2721 -6.2170 -6.2170 -2.2173 -2.2173 -2.1299 -2.1299 -2.1146 -2.1146 -2.0926 -2.0926 -1.5876 -1.5876 -1.5723 -1.5723 -0.3664 -0.3664 -0.3068 -0.3068 -0.0314 -0.0314 -0.0133 -0.0133 0.7883 0.7883 0.8050 0.8050 0.9522 0.9522 0.9529 0.9529 1.0540 1.0540 1.1468 1.1468 1.5717 1.5717 1.5781 1.5781 3.0393 3.0393 3.1052 3.1052 3.3052 3.3052 3.4207 3.4207 3.9693 3.9693 4.0586 4.0586 4.5092 4.5092 4.6545 4.6545 4.7726 4.7726 4.8010 4.8010 5.8292 5.8292 5.9407 5.9407 6.2324 6.2324 6.3157 6.3157 6.6799 6.6799 7.3545 7.3545 7.6248 7.6248 7.6719 7.6719 7.8153 7.8153 7.9846 7.9846 8.1751 8.1751 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2284 0.1702 ( 14950 PWs) bands (ev): -26.1015 -26.1015 -26.1015 -26.1015 -25.8803 -25.8803 -25.8802 -25.8802 -25.8703 -25.8703 -25.8703 -25.8703 -9.8147 -9.8147 -9.8142 -9.8142 -9.6303 -9.6303 -9.6236 -9.6236 -9.5981 -9.5981 -9.5822 -9.5822 -9.5427 -9.5427 -9.5365 -9.5365 -9.4808 -9.4808 -9.4793 -9.4793 -9.3645 -9.3645 -9.3591 -9.3591 -9.3173 -9.3173 -9.3099 -9.3099 -9.2977 -9.2977 -9.2904 -9.2904 -9.2669 -9.2669 -9.2649 -9.2649 -6.2582 -6.2582 -6.2307 -6.2307 -2.1997 -2.1997 -2.1572 -2.1572 -2.1060 -2.1060 -2.0933 -2.0933 -1.5837 -1.5837 -1.5755 -1.5755 -0.3615 -0.3615 -0.3115 -0.3115 -0.0275 -0.0275 -0.0177 -0.0177 0.7940 0.7940 0.8057 0.8057 0.9533 0.9533 0.9572 0.9572 1.0652 1.0652 1.1280 1.1280 1.5720 1.5720 1.5775 1.5775 3.1042 3.1042 3.1473 3.1473 3.2450 3.2450 3.2830 3.2830 4.0553 4.0553 4.1412 4.1412 4.5129 4.5129 4.6080 4.6080 4.7590 4.7590 4.7907 4.7907 5.8539 5.8539 5.8626 5.8626 6.2074 6.2074 6.2379 6.2379 6.8560 6.8560 7.1758 7.1758 7.5251 7.5251 7.6524 7.6524 7.8889 7.8889 8.0759 8.0759 8.3372 8.3373 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4569 0.0000 ( 14934 PWs) bands (ev): -26.1015 -26.1015 -26.1015 -26.1015 -25.8754 -25.8754 -25.8754 -25.8754 -25.8752 -25.8752 -25.8752 -25.8752 -9.8153 -9.8153 -9.8153 -9.8153 -9.6244 -9.6244 -9.6244 -9.6244 -9.5931 -9.5931 -9.5931 -9.5931 -9.5442 -9.5442 -9.5442 -9.5442 -9.4839 -9.4839 -9.4839 -9.4839 -9.3399 -9.3399 -9.3399 -9.3399 -9.3340 -9.3340 -9.3340 -9.3340 -9.2843 -9.2843 -9.2843 -9.2843 -9.2753 -9.2753 -9.2753 -9.2753 -6.2168 -6.2168 -6.2168 -6.2168 -2.2802 -2.2802 -2.2802 -2.2802 -2.1466 -2.1466 -2.1466 -2.1466 -1.5477 -1.5477 -1.5477 -1.5477 -0.3394 -0.3394 -0.3394 -0.3394 -0.0213 -0.0213 -0.0213 -0.0213 0.8181 0.8181 0.8181 0.8181 0.9608 0.9608 0.9608 0.9608 1.1645 1.1645 1.1645 1.1645 1.5961 1.5961 1.5961 1.5961 3.2364 3.2364 3.2364 3.2364 3.8484 3.8484 3.8484 3.8484 4.1662 4.1662 4.1662 4.1662 4.3884 4.3884 4.3884 4.3884 4.6683 4.6683 4.6683 4.6683 5.7137 5.7137 5.7137 5.7137 6.1754 6.1754 6.1754 6.1754 6.6071 6.6071 6.6071 6.6071 7.3485 7.3485 7.3485 7.3485 7.4112 7.4112 7.4112 7.4112 8.2458 8.2458 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4569 0.1702 ( 14958 PWs) bands (ev): -26.1015 -26.1015 -26.1015 -26.1015 -25.8755 -25.8755 -25.8755 -25.8755 -25.8751 -25.8751 -25.8751 -25.8751 -9.8154 -9.8154 -9.8153 -9.8153 -9.6218 -9.6218 -9.6213 -9.6213 -9.5971 -9.5971 -9.5967 -9.5967 -9.5438 -9.5438 -9.5422 -9.5422 -9.4844 -9.4844 -9.4837 -9.4837 -9.3412 -9.3412 -9.3393 -9.3393 -9.3340 -9.3340 -9.3325 -9.3325 -9.2832 -9.2832 -9.2818 -9.2818 -9.2783 -9.2783 -9.2772 -9.2772 -6.2166 -6.2166 -6.2166 -6.2166 -2.2921 -2.2921 -2.2912 -2.2912 -2.1351 -2.1351 -2.1337 -2.1337 -1.5479 -1.5479 -1.5477 -1.5477 -0.3388 -0.3388 -0.3388 -0.3388 -0.0220 -0.0220 -0.0201 -0.0201 0.8184 0.8184 0.8190 0.8190 0.9594 0.9594 0.9650 0.9650 1.1543 1.1543 1.1568 1.1568 1.5962 1.5962 1.5962 1.5962 3.1996 3.1996 3.2026 3.2026 3.9941 3.9941 3.9959 3.9959 4.1741 4.1741 4.1754 4.1754 4.3773 4.3773 4.3785 4.3785 4.5973 4.5973 4.5977 4.5977 5.6158 5.6158 5.6237 5.6237 6.2291 6.2291 6.2297 6.2297 6.3824 6.3825 6.3883 6.3883 7.3835 7.3835 7.3863 7.3863 7.5720 7.5720 7.5743 7.5743 8.5229 8.5296 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14958 PWs) bands (ev): -26.1015 -26.1015 -26.1014 -26.1014 -25.8823 -25.8823 -25.8821 -25.8821 -25.8685 -25.8685 -25.8683 -25.8683 -9.8149 -9.8149 -9.8146 -9.8146 -9.6417 -9.6417 -9.6256 -9.6256 -9.6131 -9.6131 -9.5637 -9.5637 -9.5474 -9.5474 -9.5151 -9.5151 -9.4825 -9.4825 -9.4774 -9.4774 -9.3743 -9.3743 -9.3677 -9.3677 -9.3181 -9.3181 -9.3078 -9.3078 -9.2966 -9.2966 -9.2888 -9.2888 -9.2619 -9.2619 -9.2599 -9.2599 -6.1657 -6.1657 -6.1031 -6.1031 -2.4240 -2.4240 -2.4008 -2.4008 -2.2633 -2.2633 -2.1539 -2.1539 -2.0141 -2.0141 -1.9865 -1.9865 -0.1245 -0.1245 -0.0913 -0.0913 0.0123 0.0123 0.0290 0.0290 0.9715 0.9715 1.0445 1.0445 1.0786 1.0786 1.1385 1.1385 1.3340 1.3340 1.3774 1.3774 2.0192 2.0192 2.0582 2.0582 2.7560 2.7560 2.9455 2.9455 3.4844 3.4844 3.5642 3.5642 3.6081 3.6081 3.7493 3.7493 3.9583 3.9583 4.0978 4.0978 4.1164 4.1164 4.2520 4.2520 6.0374 6.0374 6.6963 6.6964 7.0432 7.0432 7.1564 7.1564 7.1788 7.1788 7.2626 7.2626 7.4211 7.4211 7.8859 7.8859 7.9458 7.9458 8.0902 8.0902 8.1976 8.1976 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1702 ( 14940 PWs) bands (ev): -26.1015 -26.1015 -26.1014 -26.1014 -25.8823 -25.8823 -25.8822 -25.8822 -25.8684 -25.8684 -25.8683 -25.8683 -9.8149 -9.8149 -9.8147 -9.8147 -9.6387 -9.6387 -9.6316 -9.6316 -9.6017 -9.6017 -9.5806 -9.5806 -9.5337 -9.5337 -9.5202 -9.5202 -9.4812 -9.4812 -9.4786 -9.4786 -9.3726 -9.3726 -9.3693 -9.3693 -9.3155 -9.3155 -9.3104 -9.3104 -9.2947 -9.2947 -9.2909 -9.2909 -9.2614 -9.2614 -9.2604 -9.2604 -6.1501 -6.1501 -6.1188 -6.1188 -2.4212 -2.4212 -2.4090 -2.4090 -2.2335 -2.2335 -2.1793 -2.1793 -2.0072 -2.0072 -1.9934 -1.9934 -0.1158 -0.1158 -0.0991 -0.0991 0.0162 0.0162 0.0246 0.0246 0.9937 0.9937 1.0295 1.0295 1.0944 1.0944 1.1243 1.1243 1.3461 1.3461 1.3679 1.3679 2.0328 2.0328 2.0532 2.0532 2.7638 2.7638 2.8578 2.8578 3.4492 3.4492 3.4765 3.4765 3.7342 3.7342 3.8249 3.8249 3.9881 3.9881 4.0406 4.0406 4.1790 4.1790 4.2314 4.2314 6.1475 6.1475 6.4985 6.4985 6.9479 6.9479 7.0263 7.0263 7.1885 7.1885 7.2790 7.2790 7.6038 7.6038 7.7208 7.7208 7.8670 7.8670 7.9652 7.9652 8.3468 8.3468 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2284-0.0000 ( 14942 PWs) bands (ev): -26.1015 -26.1015 -26.1014 -26.1014 -25.8803 -25.8803 -25.8801 -25.8801 -25.8705 -25.8705 -25.8703 -25.8703 -9.8157 -9.8157 -9.8152 -9.8152 -9.6398 -9.6398 -9.6288 -9.6288 -9.6085 -9.6085 -9.5747 -9.5747 -9.5439 -9.5439 -9.5221 -9.5221 -9.4858 -9.4858 -9.4818 -9.4818 -9.3646 -9.3646 -9.3585 -9.3585 -9.3182 -9.3182 -9.3142 -9.3142 -9.2963 -9.2963 -9.2879 -9.2879 -9.2661 -9.2661 -9.2626 -9.2626 -6.1354 -6.1354 -6.0914 -6.0914 -2.4104 -2.4104 -2.3764 -2.3764 -2.2379 -2.2379 -2.1827 -2.1827 -2.1378 -2.1378 -2.1125 -2.1125 -0.1409 -0.1409 -0.0835 -0.0835 0.0082 0.0082 0.0417 0.0417 0.9990 0.9990 1.0445 1.0445 1.1046 1.1046 1.1769 1.1769 1.3701 1.3701 1.4019 1.4019 2.1877 2.1877 2.2168 2.2168 3.0508 3.0508 3.2071 3.2071 3.4821 3.4821 3.5632 3.5632 3.6356 3.6356 3.6807 3.6807 3.8422 3.8422 3.9464 3.9464 4.0637 4.0637 4.1638 4.1638 6.2297 6.2297 6.6220 6.6220 6.8227 6.8227 7.0425 7.0425 7.1694 7.1694 7.3105 7.3105 7.4106 7.4106 7.6065 7.6065 7.9159 7.9159 7.9539 7.9539 8.2724 8.2724 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2284 0.1702 ( 14948 PWs) bands (ev): -26.1015 -26.1015 -26.1014 -26.1014 -25.8802 -25.8802 -25.8801 -25.8801 -25.8704 -25.8704 -25.8704 -25.8704 -9.8158 -9.8158 -9.8153 -9.8153 -9.6375 -9.6375 -9.6308 -9.6308 -9.6028 -9.6028 -9.5845 -9.5845 -9.5367 -9.5367 -9.5253 -9.5253 -9.4851 -9.4851 -9.4826 -9.4826 -9.3640 -9.3640 -9.3590 -9.3590 -9.3174 -9.3174 -9.3153 -9.3153 -9.2948 -9.2948 -9.2895 -9.2895 -9.2655 -9.2655 -9.2633 -9.2633 -6.1244 -6.1244 -6.1024 -6.1024 -2.4094 -2.4094 -2.3781 -2.3781 -2.2264 -2.2264 -2.1939 -2.1939 -2.1386 -2.1386 -2.1116 -2.1116 -0.1388 -0.1388 -0.0833 -0.0833 0.0056 0.0056 0.0418 0.0418 1.0123 1.0123 1.0470 1.0470 1.0925 1.0925 1.1758 1.1758 1.3744 1.3744 1.3966 1.3966 2.1980 2.1980 2.2122 2.2122 3.0685 3.0685 3.1400 3.1400 3.4728 3.4728 3.5392 3.5392 3.6544 3.6544 3.7074 3.7074 3.9172 3.9172 3.9689 3.9689 4.0652 4.0652 4.1125 4.1125 6.2174 6.2174 6.4389 6.4389 6.9638 6.9638 7.0503 7.0503 7.1921 7.1921 7.3052 7.3052 7.3802 7.3802 7.4925 7.4925 7.9026 7.9026 8.1148 8.1148 8.3199 8.3200 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4569 0.0000 ( 14960 PWs) bands (ev): -26.1014 -26.1014 -26.1014 -26.1014 -25.8754 -25.8754 -25.8754 -25.8754 -25.8752 -25.8752 -25.8752 -25.8752 -9.8163 -9.8163 -9.8163 -9.8163 -9.6343 -9.6343 -9.6343 -9.6343 -9.5954 -9.5954 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4569 0.1702 ( 14966 PWs) bands (ev): -26.1014 -26.1014 -26.1014 -26.1014 -25.8755 -25.8755 -25.8755 -25.8755 -25.8752 -25.8752 -25.8751 -25.8751 -9.8164 -9.8164 -9.8163 -9.8163 -9.6332 -9.6332 -9.6326 -9.6326 -9.5971 -9.5971 -9.5968 -9.5968 -9.5350 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 14908 PWs) bands (ev): -26.1014 -26.1014 -26.1013 -26.1013 -25.8822 -25.8822 -25.8820 -25.8820 -25.8685 -25.8685 -25.8684 -25.8684 -9.8167 -9.8167 -9.8152 -9.8152 -9.6424 -9.6424 -9.6402 -9.6402 -9.6095 -9.6095 -9.5688 -9.5688 -9.5433 -9.5433 -9.5045 -9.5045 -9.4865 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1702 ( 14896 PWs) bands (ev): -26.1014 -26.1014 -26.1014 -26.1014 -25.8821 -25.8821 -25.8821 -25.8821 -25.8685 -25.8685 -25.8684 -25.8684 -9.8164 -9.8164 -9.8156 -9.8156 -9.6415 -9.6415 -9.6401 -9.6401 -9.6028 -9.6028 -9.5845 -9.5845 -9.5291 -9.5291 -9.5122 -9.5122 -9.4844 -9.4844 -9.4818 -9.4818 -9.3722 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2284 0.0000 ( 14986 PWs) bands (ev): -26.1014 -26.1014 -26.1013 -26.1013 -25.8802 -25.8802 -25.8801 -25.8801 -25.8705 -25.8705 -25.8705 -25.8705 -9.8172 -9.8172 -9.8160 -9.8160 -9.6448 -9.6448 -9.6390 -9.6390 -9.6078 -9.6078 -9.5794 -9.5794 -9.5384 -9.5384 -9.5125 -9.5125 -9.4889 -9.4889 -9.4859 -9.4859 -9.3657 -9.3657 -9.3563 -9.3563 -9.3204 -9.3204 -9.3167 -9.3167 -9.2927 -9.2927 -9.2883 -9.2883 -9.2641 -9.2641 -9.2624 -9.2624 -5.9690 -5.9690 -5.9456 -5.9456 -2.9433 -2.9433 -2.9350 -2.9350 -2.2741 -2.2741 -2.2556 -2.2556 -2.2004 -2.2004 -2.1873 -2.1873 0.0451 0.0451 0.0571 0.0571 0.0834 0.0834 0.1570 0.1570 1.2401 1.2401 1.2903 1.2903 1.3694 1.3694 1.4169 1.4169 1.4920 1.4920 1.4990 1.4990 2.6883 2.6883 2.7273 2.7273 2.8879 2.8879 2.8987 2.8987 3.0429 3.0429 3.0712 3.0712 3.1421 3.1421 3.2376 3.2376 4.0113 4.0113 4.0264 4.0264 4.5680 4.5680 4.6252 4.6252 6.4363 6.4363 6.6910 6.6910 7.1125 7.1125 7.1781 7.1781 7.3276 7.3276 7.3697 7.3697 7.4825 7.4825 7.6886 7.6886 7.8093 7.8093 7.8658 7.8658 8.0196 8.0196 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2284 0.1702 ( 14958 PWs) bands (ev): -26.1014 -26.1014 -26.1014 -26.1014 -25.8801 -25.8801 -25.8801 -25.8801 -25.8705 -25.8705 -25.8705 -25.8705 -9.8171 -9.8171 -9.8163 -9.8163 -9.6444 -9.6444 -9.6380 -9.6380 -9.6046 -9.6046 -9.5865 -9.5865 -9.5312 -9.5312 -9.5175 -9.5175 -9.4885 -9.4885 -9.4857 -9.4857 -9.3638 -9.3638 -9.3584 -9.3584 -9.3212 -9.3212 -9.3164 -9.3164 -9.2944 -9.2944 -9.2865 -9.2865 -9.2644 -9.2644 -9.2617 -9.2617 -5.9631 -5.9631 -5.9514 -5.9514 -2.9430 -2.9430 -2.9355 -2.9355 -2.2704 -2.2704 -2.2575 -2.2575 -2.1994 -2.1994 -2.1897 -2.1897 0.0478 0.0478 0.0550 0.0550 0.0838 0.0838 0.1567 0.1567 1.2432 1.2432 1.2939 1.2939 1.3674 1.3674 1.4153 1.4153 1.4928 1.4928 1.4973 1.4973 2.7021 2.7021 2.7548 2.7548 2.8246 2.8246 2.8556 2.8556 2.9393 2.9393 3.0320 3.0320 3.2956 3.2956 3.3706 3.3706 3.9652 3.9652 3.9790 3.9790 4.5850 4.5850 4.6146 4.6146 6.5848 6.5848 6.5930 6.5930 6.9718 6.9718 7.2048 7.2048 7.2626 7.2626 7.3631 7.3631 7.6004 7.6004 7.6786 7.6786 7.7882 7.7882 7.8612 7.8612 7.9657 7.9657 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 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-9.2764 -9.2720 -9.2720 -9.2720 -9.2720 -5.9439 -5.9439 -5.9439 -5.9439 -2.8999 -2.8999 -2.8999 -2.8999 -2.3300 -2.3300 -2.3300 -2.3300 -2.2361 -2.2361 -2.2361 -2.2361 0.0564 0.0564 0.0564 0.0564 0.1269 0.1269 0.1269 0.1269 1.2920 1.2920 1.2920 1.2920 1.4076 1.4076 1.4076 1.4076 1.4930 1.4930 1.4930 1.4930 2.6221 2.6221 2.6221 2.6221 2.9434 2.9434 2.9434 2.9434 3.0616 3.0616 3.0616 3.0616 3.6521 3.6521 3.6521 3.6521 3.9294 3.9294 3.9294 3.9294 4.7198 4.7198 4.7198 4.7198 6.3861 6.3861 6.3861 6.3861 6.4528 6.4528 6.4528 6.4528 7.1594 7.1594 7.1594 7.1594 7.4629 7.4629 7.4629 7.4629 8.1226 8.1226 8.1226 8.1226 8.3582 8.3582 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4569 0.1702 ( 14992 PWs) bands (ev): -26.1013 -26.1013 -26.1013 -26.1013 -25.8755 -25.8755 -25.8755 -25.8755 -25.8752 -25.8752 -25.8752 -25.8752 -9.8174 -9.8174 -9.8173 -9.8173 -9.6421 -9.6421 -9.6418 -9.6418 -9.5984 -9.5984 -9.5976 -9.5976 -9.5281 -9.5281 -9.5256 -9.5256 -9.4920 -9.4920 -9.4903 -9.4903 -9.3430 -9.3430 -9.3417 -9.3417 -9.3390 -9.3390 -9.3375 -9.3375 -9.2772 -9.2772 -9.2756 -9.2756 -9.2726 -9.2726 -9.2708 -9.2708 -5.9439 -5.9439 -5.9439 -5.9439 -2.8983 -2.8983 -2.8982 -2.8982 -2.3318 -2.3318 -2.3311 -2.3311 -2.2369 -2.2369 -2.2363 -2.2363 0.0560 0.0560 0.0573 0.0573 0.1251 0.1251 0.1265 0.1265 1.2922 1.2922 1.2928 1.2928 1.4039 1.4039 1.4051 1.4051 1.4919 1.4919 1.4928 1.4928 2.6499 2.6499 2.6512 2.6512 2.9333 2.9333 2.9367 2.9367 3.0902 3.0902 3.1041 3.1041 3.6368 3.6368 3.6380 3.6380 3.8377 3.8377 3.8461 3.8461 4.7205 4.7205 4.7230 4.7230 6.4181 6.4181 6.4219 6.4219 6.6551 6.6551 6.6661 6.6661 7.2599 7.2599 7.2977 7.2977 7.4551 7.4551 7.4647 7.4647 7.5235 7.5235 7.5462 7.5462 8.4954 8.4958 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2172 ev ! total energy = -617.46446657 Ry Harris-Foulkes estimate = -617.46446657 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.67356843 Ry hartree contribution = 148.32969389 Ry xc contribution = -184.06783899 Ry ewald contribution = -371.05275304 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K3Ge4Au.save init_run : 7.38s CPU 7.63s WALL ( 1 calls) electrons : 178.32s CPU 182.12s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 6.19s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 153.30s CPU 154.52s WALL ( 11 calls) sum_band : 21.32s CPU 22.64s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.23s CPU 0.23s WALL ( 11 calls) newd : 2.40s CPU 3.75s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.31s WALL ( 414 calls) cegterg : 148.98s CPU 150.14s WALL ( 198 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.19s WALL ( 198 calls) addusdens : 1.82s CPU 2.93s WALL ( 11 calls) Called by *egterg: h_psi : 87.28s CPU 88.37s WALL ( 956 calls) s_psi : 15.98s CPU 15.94s WALL ( 956 calls) g_psi : 0.12s CPU 0.13s WALL ( 740 calls) cdiaghg : 35.44s CPU 35.46s WALL ( 920 calls) cegterg:over : 6.04s CPU 6.12s WALL ( 740 calls) cegterg:upda : 4.29s CPU 4.32s WALL ( 740 calls) cegterg:last : 1.53s CPU 1.58s WALL ( 198 calls) cdiaghg:chol : 1.53s CPU 1.54s WALL ( 920 calls) cdiaghg:inve : 1.23s CPU 1.21s WALL ( 920 calls) cdiaghg:para : 2.74s CPU 2.64s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 72.16s CPU 73.25s WALL ( 956 calls) h_psi:vnl : 14.94s CPU 14.94s WALL ( 956 calls) add_vuspsi : 7.48s CPU 7.51s WALL ( 956 calls) General routines calbec : 10.09s CPU 10.07s WALL ( 1154 calls) fft : 0.80s CPU 0.82s WALL ( 335 calls) ffts : 0.06s CPU 0.06s WALL ( 88 calls) fftw : 80.36s CPU 81.61s WALL ( 341196 calls) interpolate : 0.23s CPU 0.22s WALL ( 88 calls) Parallel routines fft_scatter : 53.27s CPU 53.82s WALL ( 341619 calls) PWSCF : 3m15.42s CPU 3m22.59s WALL This run was terminated on: 20: 8:59 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=