Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:56 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 Ca.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 64 36 10 2256 974 150 Max 65 37 11 2260 993 154 Sum 4615 2655 763 162607 70883 10931 bravais-lattice index = 14 lattice parameter (alat) = 13.3179 a.u. unit-cell volume = 1628.2229 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.317910 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.523793 celldm(5)= -0.523793 celldm(6)= 0.047586 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.047586 0.998867 0.000000 ) a(3) = ( -0.523793 -0.499434 0.690078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.047640 0.724556 ) b(2) = ( 0.000000 1.001134 0.724556 ) b(3) = ( 0.000000 0.000000 1.449112 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5237929 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4994336 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0237929 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4994336 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2898225), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5796449), wk = 0.0250000 k( 4) = ( 0.0000000 0.2502835 0.1811390), wk = 0.0250000 k( 5) = ( 0.0000000 0.2502835 0.4709615), wk = 0.0250000 k( 6) = ( 0.0000000 0.2502835 0.7607840), wk = 0.0250000 k( 7) = ( 0.0000000 0.2502835 -0.3985059), wk = 0.0250000 k( 8) = ( 0.0000000 0.2502835 -0.1086834), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5005671 -0.3622781), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5005671 -0.0724556), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5005671 0.2173668), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0119099 0.1811390), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0119099 0.4709615), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0119099 0.7607840), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0119099 -0.3985059), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0119099 -0.1086834), wk = 0.0250000 k( 17) = ( 0.2500000 0.2383736 0.3622781), wk = 0.0250000 k( 18) = ( 0.2500000 0.2383736 0.6521005), wk = 0.0250000 k( 19) = ( 0.2500000 0.2383736 0.9419230), wk = 0.0250000 k( 20) = ( 0.2500000 0.2383736 -0.2173668), wk = 0.0250000 k( 21) = ( 0.2500000 0.2383736 0.0724556), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5124770 -0.1811390), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5124770 0.1086834), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5124770 0.3985059), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5124770 -0.7607840), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5124770 -0.4709615), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2621935 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2621935 0.2898225), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2621935 0.5796449), wk = 0.0500000 k( 30) = ( -0.5000000 0.0238198 -0.3622781), wk = 0.0125000 k( 31) = ( -0.5000000 0.0238198 -0.0724556), wk = 0.0250000 k( 32) = ( -0.5000000 0.0238198 0.2173668), wk = 0.0250000 k( 33) = ( -0.5000000 0.2741034 -0.1811390), wk = 0.0250000 k( 34) = ( -0.5000000 0.2741034 0.1086834), wk = 0.0250000 k( 35) = ( -0.5000000 0.2741034 0.3985059), wk = 0.0250000 k( 36) = ( -0.5000000 0.2741034 -0.7607840), wk = 0.0250000 k( 37) = ( -0.5000000 0.2741034 -0.4709615), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4767472 -0.7245562), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4767472 -0.4347337), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4767472 -0.1449112), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 162607 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 70883 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 258, 120) NL pseudopotentials 0.57 Mb ( 129, 292) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2260) G-vector shells 0.01 Mb ( 1073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 258, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.07 Mb ( 292, 2, 120) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 99.98995, renormalised to 100.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 68.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 37.7 secs total energy = -507.88887706 Ry Harris-Foulkes estimate = -510.02487079 Ry estimated scf accuracy < 3.07120460 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 5.7 total cpu time spent up to now is 70.0 secs total energy = -508.40504015 Ry Harris-Foulkes estimate = -510.00586036 Ry estimated scf accuracy < 3.27787006 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 2.2 total cpu time spent up to now is 86.0 secs total energy = -508.72440865 Ry Harris-Foulkes estimate = -508.83201087 Ry estimated scf accuracy < 0.24117118 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 5.8 total cpu time spent up to now is 121.0 secs total energy = -509.12869864 Ry Harris-Foulkes estimate = -509.30228083 Ry estimated scf accuracy < 0.45162569 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 1.8 total cpu time spent up to now is 137.0 secs total energy = -509.10360888 Ry Harris-Foulkes estimate = -509.15689571 Ry estimated scf accuracy < 0.09031115 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 8.1 total cpu time spent up to now is 181.8 secs total energy = -509.17108970 Ry Harris-Foulkes estimate = -509.21432959 Ry estimated scf accuracy < 0.12442932 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-05, avg # of iterations = 1.0 total cpu time spent up to now is 197.3 secs total energy = -509.16101633 Ry Harris-Foulkes estimate = -509.17723767 Ry estimated scf accuracy < 0.03235096 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 3.4 total cpu time spent up to now is 224.9 secs total energy = -509.18278135 Ry Harris-Foulkes estimate = -509.18726387 Ry estimated scf accuracy < 0.01829450 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 240.4 secs total energy = -509.18191544 Ry Harris-Foulkes estimate = -509.18320366 Ry estimated scf accuracy < 0.00828820 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 259.4 secs total energy = -509.18229416 Ry Harris-Foulkes estimate = -509.18269077 Ry estimated scf accuracy < 0.00240175 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 4.1 total cpu time spent up to now is 280.3 secs total energy = -509.18265289 Ry Harris-Foulkes estimate = -509.18254146 Ry estimated scf accuracy < 0.00087269 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 3.1 total cpu time spent up to now is 299.7 secs total energy = -509.18243544 Ry Harris-Foulkes estimate = -509.18270368 Ry estimated scf accuracy < 0.00102677 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-07, avg # of iterations = 1.1 total cpu time spent up to now is 315.3 secs total energy = -509.18235070 Ry Harris-Foulkes estimate = -509.18247748 Ry estimated scf accuracy < 0.00040522 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 4.2 total cpu time spent up to now is 344.1 secs total energy = -509.18252530 Ry Harris-Foulkes estimate = -509.18252894 Ry estimated scf accuracy < 0.00000966 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 364.5 secs total energy = -509.18252638 Ry Harris-Foulkes estimate = -509.18252684 Ry estimated scf accuracy < 0.00000145 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 4.3 total cpu time spent up to now is 393.1 secs total energy = -509.18252733 Ry Harris-Foulkes estimate = -509.18252728 Ry estimated scf accuracy < 0.00000109 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.4 total cpu time spent up to now is 410.0 secs total energy = -509.18252753 Ry Harris-Foulkes estimate = -509.18252737 Ry estimated scf accuracy < 0.00000136 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.5 total cpu time spent up to now is 429.0 secs total energy = -509.18252683 Ry Harris-Foulkes estimate = -509.18252765 Ry estimated scf accuracy < 0.00000256 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.6 total cpu time spent up to now is 446.9 secs total energy = -509.18252649 Ry Harris-Foulkes estimate = -509.18252695 Ry estimated scf accuracy < 0.00000072 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 4.0 total cpu time spent up to now is 478.6 secs total energy = -509.18252657 Ry Harris-Foulkes estimate = -509.18252734 Ry estimated scf accuracy < 0.00000153 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-10, avg # of iterations = 4.1 total cpu time spent up to now is 508.0 secs total energy = -509.18252691 Ry Harris-Foulkes estimate = -509.18252695 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 4.0 total cpu time spent up to now is 537.5 secs total energy = -509.18252694 Ry Harris-Foulkes estimate = -509.18252695 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 553.0 secs total energy = -509.18252693 Ry Harris-Foulkes estimate = -509.18252694 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 578.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8857 PWs) bands (ev): -35.8496 -35.8496 -35.8445 -35.8445 -18.9618 -18.9618 -18.9337 -18.9337 -18.8981 -18.8981 -18.8400 -18.8400 -17.5398 -17.5398 -17.3775 -17.3775 -17.3470 -17.3470 -17.1526 -17.1526 -16.8495 -16.8495 -16.8014 -16.8014 -16.2306 -16.2306 -16.1523 -16.1523 -16.1171 -16.1171 -16.0201 -16.0201 -10.8758 -10.8758 -10.7945 -10.7945 -8.1015 -8.1015 -7.7720 -7.7720 -6.5595 -6.5595 -6.2279 -6.2279 -4.4887 -4.4887 -4.3849 -4.3849 -4.2289 -4.2289 -4.1277 -4.1277 -3.6315 -3.6315 -3.6281 -3.6281 -2.9118 -2.9118 -2.9054 -2.9054 -2.6917 -2.6917 -2.6903 -2.6903 -2.5081 -2.5081 -2.5017 -2.5017 0.1811 0.1811 0.4214 0.4214 0.4264 0.4264 0.4325 0.4325 0.7340 0.7340 0.7374 0.7374 0.8702 0.8702 0.9383 0.9383 1.1932 1.1932 1.2609 1.2609 1.4369 1.4369 1.4847 1.4847 1.6837 1.6837 1.6927 1.6927 1.9370 1.9370 1.9443 1.9443 6.4728 6.4728 6.4746 6.4746 6.9027 6.9027 6.9034 6.9034 8.4805 8.4805 9.1639 9.1639 9.1706 9.1706 9.7163 9.7164 9.7221 9.7221 9.7330 9.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2898 ( 8858 PWs) bands (ev): -35.8491 -35.8491 -35.8450 -35.8450 -18.9741 -18.9741 -18.9611 -18.9611 -18.9353 -18.9353 -18.8799 -18.8799 -17.4166 -17.4166 -17.2568 -17.2568 -17.2389 -17.2389 -17.0386 -17.0386 -16.8398 -16.8398 -16.7931 -16.7931 -16.3349 -16.3349 -16.2643 -16.2643 -16.2165 -16.2165 -16.1249 -16.1249 -10.8681 -10.8681 -10.8028 -10.8028 -8.0618 -8.0618 -7.7948 -7.7948 -6.4993 -6.4993 -6.2310 -6.2310 -4.4101 -4.4101 -4.3032 -4.3032 -4.1098 -4.1098 -4.0774 -4.0774 -3.6247 -3.6247 -3.5894 -3.5894 -2.9453 -2.9453 -2.8517 -2.8517 -2.8229 -2.8229 -2.7979 -2.7979 -2.5831 -2.5831 -2.4995 -2.4995 0.2716 0.2716 0.3561 0.3561 0.3750 0.3750 0.6128 0.6128 0.6415 0.6415 0.6491 0.6491 0.9328 0.9328 0.9741 0.9741 1.0917 1.0917 1.1938 1.1938 1.3219 1.3219 1.3839 1.3839 1.7000 1.7000 1.7112 1.7112 1.8842 1.8842 1.8962 1.8962 6.4166 6.4166 6.5231 6.5231 6.6856 6.6856 6.8714 6.8714 8.7222 8.7222 9.1837 9.1837 9.3073 9.3074 9.3383 9.3383 9.6300 9.6301 9.6581 9.6583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5796 ( 8840 PWs) bands (ev): -35.8478 -35.8478 -35.8463 -35.8463 -19.0010 -19.0010 -18.9928 -18.9928 -18.9802 -18.9802 -18.9477 -18.9477 -17.1578 -17.1578 -17.0783 -17.0783 -16.9316 -16.9316 -16.8091 -16.8091 -16.7405 -16.7405 -16.7188 -16.7188 -16.5875 -16.5875 -16.5504 -16.5504 -16.4671 -16.4671 -16.3966 -16.3966 -10.8483 -10.8483 -10.8237 -10.8237 -7.9661 -7.9661 -7.8639 -7.8639 -6.3724 -6.3724 -6.2703 -6.2703 -4.2244 -4.2244 -4.0887 -4.0887 -4.0685 -4.0685 -3.9147 -3.9147 -3.5688 -3.5688 -3.4128 -3.4128 -3.1795 -3.1795 -3.0899 -3.0899 -2.9265 -2.9265 -2.7659 -2.7659 -2.6888 -2.6888 -2.5329 -2.5329 0.2310 0.2310 0.3136 0.3136 0.4132 0.4132 0.4201 0.4201 0.8059 0.8059 0.8172 0.8172 0.9305 0.9305 0.9809 0.9809 1.0366 1.0366 1.0882 1.0882 1.1346 1.1346 1.1909 1.1909 1.7178 1.7178 1.7340 1.7340 1.7871 1.7871 1.7971 1.7971 6.3065 6.3065 6.3675 6.3675 6.6459 6.6459 6.7797 6.7797 8.9651 8.9651 9.0403 9.0403 9.2615 9.2615 9.3427 9.3427 9.4385 9.4385 9.4500 9.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 0.1811 ( 8862 PWs) bands (ev): -35.8491 -35.8491 -35.8451 -35.8451 -18.9828 -18.9828 -18.9506 -18.9506 -18.9235 -18.9235 -18.8594 -18.8594 -17.4898 -17.4898 -17.3114 -17.3114 -17.2232 -17.2232 -17.0453 -17.0453 -16.8388 -16.8388 -16.7942 -16.7942 -16.3643 -16.3643 -16.2405 -16.2405 -16.1795 -16.1795 -16.0572 -16.0572 -10.8604 -10.8604 -10.8059 -10.8059 -8.0370 -8.0370 -7.8589 -7.8589 -6.4191 -6.4191 -6.2914 -6.2914 -4.4549 -4.4549 -4.3356 -4.3356 -4.1836 -4.1836 -4.0140 -4.0140 -3.5974 -3.5974 -3.5898 -3.5898 -3.0075 -3.0075 -2.9193 -2.9193 -2.8321 -2.8321 -2.6627 -2.6627 -2.5477 -2.5477 -2.5003 -2.5003 0.2809 0.2809 0.3419 0.3419 0.4431 0.4431 0.5603 0.5603 0.6689 0.6689 0.7461 0.7461 0.8211 0.8211 0.9043 0.9043 1.1139 1.1139 1.1937 1.1937 1.2892 1.2892 1.5658 1.5658 1.6899 1.6899 1.7180 1.7180 1.8464 1.8464 1.9154 1.9154 6.3504 6.3504 6.4751 6.4751 6.7865 6.7865 6.8598 6.8598 8.7575 8.7575 9.2682 9.2682 9.3551 9.3551 9.4341 9.4341 9.6073 9.6073 9.6409 9.6410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 0.4710 ( 8863 PWs) bands (ev): -35.8482 -35.8482 -35.8459 -35.8459 -19.0034 -19.0034 -18.9859 -18.9859 -18.9538 -18.9538 -18.9030 -18.9030 -17.3579 -17.3579 -17.1930 -17.1930 -16.9671 -16.9671 -16.8901 -16.8901 -16.7751 -16.7751 -16.6873 -16.6873 -16.6319 -16.6319 -16.5142 -16.5142 -16.2938 -16.2938 -16.1665 -16.1665 -10.8487 -10.8487 -10.8182 -10.8182 -7.9877 -7.9877 -7.8807 -7.8807 -6.3803 -6.3803 -6.2704 -6.2704 -4.3885 -4.3885 -4.1679 -4.1679 -4.0556 -4.0556 -3.9699 -3.9699 -3.5861 -3.5861 -3.3952 -3.3952 -3.2227 -3.2227 -3.0238 -3.0238 -2.7808 -2.7808 -2.7558 -2.7558 -2.6832 -2.6832 -2.5122 -2.5122 0.2287 0.2287 0.3488 0.3488 0.4212 0.4212 0.5818 0.5818 0.7480 0.7480 0.7589 0.7589 0.8868 0.8868 0.9434 0.9434 1.0055 1.0055 1.0472 1.0472 1.1594 1.1594 1.4568 1.4568 1.6945 1.6945 1.7274 1.7274 1.7808 1.7808 1.8731 1.8731 6.2765 6.2765 6.4352 6.4352 6.6547 6.6547 6.7967 6.7967 9.0181 9.0181 9.1617 9.1617 9.3071 9.3071 9.4119 9.4119 9.4826 9.4826 9.5943 9.5943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503 0.7608 ( 8873 PWs) bands (ev): -35.8475 -35.8475 -35.8467 -35.8467 -19.0037 -19.0037 -18.9967 -18.9967 -18.9592 -18.9592 -18.9456 -18.9456 -17.1822 -17.1822 -17.1289 -17.1289 -16.9267 -16.9267 -16.8574 -16.8574 -16.7739 -16.7739 -16.7269 -16.7269 -16.5724 -16.5724 -16.5023 -16.5023 -16.4247 -16.4247 -16.3511 -16.3511 -10.8361 -10.8361 -10.8312 -10.8312 -7.9475 -7.9475 -7.9080 -7.9080 -6.3622 -6.3622 -6.2614 -6.2614 -4.3058 -4.3058 -4.1092 -4.1092 -4.0333 -4.0333 -3.9163 -3.9163 -3.5464 -3.5464 -3.4669 -3.4669 -3.1247 -3.1247 -3.0356 -3.0356 -2.9259 -2.9259 -2.8672 -2.8672 -2.6104 -2.6104 -2.5474 -2.5474 0.3041 0.3041 0.3195 0.3195 0.3681 0.3681 0.4441 0.4441 0.7790 0.7790 0.8479 0.8479 0.9122 0.9122 0.9646 0.9646 0.9796 0.9796 1.0104 1.0104 1.1435 1.1435 1.3669 1.3669 1.6838 1.6838 1.7590 1.7590 1.7717 1.7717 1.8105 1.8105 6.2643 6.2643 6.3048 6.3048 6.6903 6.6903 6.7597 6.7597 9.1066 9.1066 9.1147 9.1147 9.3078 9.3078 9.3380 9.3380 9.4041 9.4041 9.4629 9.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503-0.3985 ( 8872 PWs) bands (ev): -35.8485 -35.8485 -35.8456 -35.8456 -19.0008 -19.0008 -18.9776 -18.9776 -18.9468 -18.9468 -18.8876 -18.8876 -17.4094 -17.4094 -17.2317 -17.2317 -17.0256 -17.0256 -16.9130 -16.9130 -16.8047 -16.8047 -16.7282 -16.7282 -16.5736 -16.5736 -16.4387 -16.4387 -16.2474 -16.2474 -16.1220 -16.1220 -10.8524 -10.8524 -10.8144 -10.8144 -8.0026 -8.0026 -7.8729 -7.8729 -6.3903 -6.3903 -6.2756 -6.2756 -4.4164 -4.4164 -4.2097 -4.2097 -4.0957 -4.0957 -3.9657 -3.9657 -3.5877 -3.5877 -3.4696 -3.4696 -3.1293 -3.1293 -3.0302 -3.0302 -2.7764 -2.7764 -2.7267 -2.7267 -2.6537 -2.6537 -2.5086 -2.5086 0.2224 0.2224 0.3666 0.3666 0.4541 0.4541 0.5775 0.5775 0.7139 0.7139 0.7418 0.7418 0.8647 0.8647 0.9653 0.9653 1.0060 1.0060 1.0833 1.0833 1.1819 1.1819 1.4948 1.4948 1.6951 1.6951 1.7231 1.7231 1.7912 1.7912 1.8916 1.8916 6.2920 6.2920 6.4827 6.4827 6.6552 6.6552 6.8125 6.8125 8.9616 8.9616 9.1953 9.1953 9.3275 9.3275 9.4483 9.4483 9.5233 9.5233 9.6170 9.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2503-0.1087 ( 8869 PWs) bands (ev): -35.8492 -35.8492 -35.8450 -35.8450 -18.9759 -18.9759 -18.9477 -18.9477 -18.9146 -18.9146 -18.8577 -18.8577 -17.4913 -17.4913 -17.3324 -17.3324 -17.2607 -17.2607 -17.0851 -17.0851 -16.8423 -16.8423 -16.7988 -16.7988 -16.3112 -16.3112 -16.2031 -16.2031 -16.1720 -16.1720 -16.0577 -16.0577 -10.8619 -10.8619 -10.8044 -10.8044 -8.0433 -8.0433 -7.8569 -7.8569 -6.4252 -6.4252 -6.2949 -6.2949 -4.4510 -4.4510 -4.3704 -4.3704 -4.1930 -4.1930 -4.0398 -4.0398 -3.6052 -3.6052 -3.5972 -3.5972 -2.9923 -2.9923 -2.9254 -2.9254 -2.7871 -2.7871 -2.6743 -2.6743 -2.5285 -2.5285 -2.4956 -2.4956 0.3001 0.3001 0.3206 0.3206 0.4293 0.4293 0.5681 0.5681 0.6766 0.6766 0.7404 0.7404 0.8151 0.8151 0.8842 0.8842 1.1413 1.1413 1.2141 1.2141 1.3247 1.3247 1.5660 1.5660 1.6935 1.6935 1.7165 1.7165 1.8669 1.8669 1.9111 1.9111 6.3720 6.3720 6.4509 6.4509 6.8205 6.8205 6.8779 6.8779 8.7037 8.7037 9.2640 9.2640 9.3280 9.3280 9.4816 9.4816 9.6199 9.6199 9.6781 9.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5006-0.3623 ( 8864 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -19.0076 -19.0076 -18.9832 -18.9832 -18.9320 -18.9320 -18.8682 -18.8682 -17.4772 -17.4772 -17.2810 -17.2810 -16.9496 -16.9496 -16.9166 -16.9166 -16.7321 -16.7321 -16.7242 -16.7242 -16.5903 -16.5903 -16.5853 -16.5853 -16.1856 -16.1856 -16.0658 -16.0658 -10.8410 -10.8410 -10.8213 -10.8213 -7.9557 -7.9557 -7.9471 -7.9471 -6.3859 -6.3859 -6.2584 -6.2584 -4.4992 -4.4992 -4.2111 -4.2111 -4.0526 -4.0526 -3.9939 -3.9939 -3.5546 -3.5546 -3.3078 -3.3078 -3.3039 -3.3039 -3.1059 -3.1059 -2.7471 -2.7471 -2.6827 -2.6827 -2.6298 -2.6298 -2.5094 -2.5094 0.2327 0.2327 0.3961 0.3961 0.4195 0.4195 0.6581 0.6581 0.7069 0.7069 0.7856 0.7856 0.8536 0.8536 0.9112 0.9112 1.0078 1.0078 1.0538 1.0538 1.1161 1.1161 1.6108 1.6108 1.7239 1.7239 1.7462 1.7462 1.7481 1.7481 1.8634 1.8634 6.2521 6.2521 6.4727 6.4727 6.6657 6.6657 6.7949 6.7949 9.1010 9.1010 9.2370 9.2370 9.4215 9.4215 9.4528 9.4528 9.5629 9.5629 9.6619 9.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5006-0.0725 ( 8857 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -18.9927 -18.9927 -18.9750 -18.9750 -18.9335 -18.9335 -18.8971 -18.8971 -17.3703 -17.3703 -17.2479 -17.2479 -17.1102 -17.1102 -16.9835 -16.9835 -16.8223 -16.8223 -16.7867 -16.7867 -16.4286 -16.4286 -16.3221 -16.3221 -16.2683 -16.2683 -16.1609 -16.1609 -10.8411 -10.8411 -10.8210 -10.8210 -7.9540 -7.9540 -7.9479 -7.9479 -6.3871 -6.3871 -6.2560 -6.2560 -4.4625 -4.4625 -4.1984 -4.1984 -4.1324 -4.1324 -3.9501 -3.9501 -3.5858 -3.5858 -3.5356 -3.5356 -3.0425 -3.0425 -2.9776 -2.9776 -2.8658 -2.8658 -2.7632 -2.7632 -2.5793 -2.5793 -2.5024 -2.5024 0.2954 0.2954 0.3534 0.3534 0.4732 0.4732 0.5849 0.5849 0.6678 0.6678 0.7071 0.7071 0.8321 0.8321 0.8904 0.8904 1.0614 1.0614 1.1049 1.1049 1.2125 1.2125 1.5476 1.5476 1.7165 1.7165 1.7727 1.7727 1.7877 1.7877 1.8250 1.8250 6.2860 6.2860 6.3562 6.3562 6.7183 6.7183 6.8166 6.8166 9.1046 9.1046 9.2622 9.2622 9.3416 9.3416 9.4209 9.4209 9.4662 9.4662 9.5938 9.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5006 0.2174 ( 8859 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -19.0032 -19.0032 -18.9785 -18.9785 -18.9348 -18.9348 -18.8773 -18.8773 -17.4467 -17.4467 -17.2626 -17.2626 -17.0203 -17.0203 -16.9285 -16.9285 -16.8021 -16.8021 -16.7297 -16.7297 -16.5721 -16.5721 -16.4397 -16.4397 -16.2122 -16.2122 -16.0912 -16.0912 -10.8410 -10.8410 -10.8212 -10.8212 -7.9551 -7.9551 -7.9474 -7.9474 -6.3864 -6.3864 -6.2575 -6.2575 -4.4867 -4.4867 -4.1974 -4.1974 -4.1065 -4.1065 -3.9596 -3.9596 -3.5620 -3.5620 -3.4625 -3.4625 -3.1226 -3.1226 -3.0863 -3.0863 -2.8139 -2.8139 -2.6688 -2.6688 -2.6253 -2.6253 -2.5055 -2.5055 0.2533 0.2533 0.3784 0.3784 0.4429 0.4429 0.6198 0.6198 0.7061 0.7061 0.7436 0.7436 0.8414 0.8414 0.9357 0.9357 0.9906 0.9906 1.0879 1.0879 1.1559 1.1559 1.5875 1.5875 1.7186 1.7186 1.7556 1.7556 1.7634 1.7634 1.8527 1.8527 6.2603 6.2603 6.4272 6.4272 6.6934 6.6934 6.8014 6.8014 9.1022 9.1022 9.2441 9.2441 9.3958 9.3958 9.4481 9.4481 9.5120 9.5120 9.6046 9.6046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0119 0.1811 ( 8862 PWs) bands (ev): -35.8491 -35.8491 -35.8451 -35.8451 -18.9828 -18.9828 -18.9506 -18.9506 -18.9235 -18.9235 -18.8594 -18.8594 -17.4898 -17.4898 -17.3114 -17.3114 -17.2232 -17.2232 -17.0453 -17.0453 -16.8388 -16.8388 -16.7942 -16.7942 -16.3643 -16.3643 -16.2405 -16.2405 -16.1795 -16.1795 -16.0572 -16.0572 -10.8604 -10.8604 -10.8059 -10.8059 -8.0370 -8.0370 -7.8589 -7.8589 -6.4191 -6.4191 -6.2914 -6.2914 -4.4549 -4.4549 -4.3356 -4.3356 -4.1836 -4.1836 -4.0140 -4.0140 -3.5974 -3.5974 -3.5898 -3.5898 -3.0075 -3.0075 -2.9193 -2.9193 -2.8321 -2.8321 -2.6627 -2.6627 -2.5477 -2.5477 -2.5003 -2.5003 0.2809 0.2809 0.3419 0.3419 0.4431 0.4431 0.5603 0.5603 0.6689 0.6689 0.7461 0.7461 0.8211 0.8211 0.9043 0.9043 1.1139 1.1139 1.1937 1.1937 1.2892 1.2892 1.5658 1.5658 1.6899 1.6899 1.7180 1.7180 1.8464 1.8464 1.9154 1.9154 6.3504 6.3504 6.4751 6.4751 6.7865 6.7865 6.8598 6.8598 8.7575 8.7575 9.2682 9.2682 9.3551 9.3551 9.4341 9.4341 9.6073 9.6073 9.6410 9.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0119 0.4710 ( 8863 PWs) bands (ev): -35.8482 -35.8482 -35.8459 -35.8459 -19.0034 -19.0034 -18.9859 -18.9859 -18.9538 -18.9538 -18.9030 -18.9030 -17.3579 -17.3579 -17.1930 -17.1930 -16.9671 -16.9671 -16.8901 -16.8901 -16.7751 -16.7751 -16.6873 -16.6873 -16.6319 -16.6319 -16.5142 -16.5142 -16.2938 -16.2938 -16.1665 -16.1665 -10.8487 -10.8487 -10.8182 -10.8182 -7.9877 -7.9877 -7.8807 -7.8807 -6.3803 -6.3803 -6.2704 -6.2704 -4.3885 -4.3885 -4.1679 -4.1679 -4.0556 -4.0556 -3.9699 -3.9699 -3.5861 -3.5861 -3.3952 -3.3952 -3.2227 -3.2227 -3.0238 -3.0238 -2.7808 -2.7808 -2.7558 -2.7558 -2.6832 -2.6832 -2.5122 -2.5122 0.2287 0.2287 0.3488 0.3488 0.4212 0.4212 0.5818 0.5818 0.7480 0.7480 0.7589 0.7589 0.8868 0.8868 0.9434 0.9434 1.0055 1.0055 1.0472 1.0472 1.1594 1.1594 1.4568 1.4568 1.6945 1.6945 1.7274 1.7274 1.7808 1.7808 1.8731 1.8731 6.2765 6.2765 6.4352 6.4352 6.6547 6.6547 6.7967 6.7967 9.0181 9.0181 9.1617 9.1617 9.3071 9.3071 9.4119 9.4119 9.4826 9.4826 9.5943 9.5943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0119 0.7608 ( 8873 PWs) bands (ev): -35.8475 -35.8475 -35.8467 -35.8467 -19.0037 -19.0037 -18.9967 -18.9967 -18.9592 -18.9592 -18.9456 -18.9456 -17.1822 -17.1822 -17.1289 -17.1289 -16.9267 -16.9267 -16.8574 -16.8574 -16.7739 -16.7739 -16.7269 -16.7269 -16.5724 -16.5724 -16.5023 -16.5023 -16.4247 -16.4247 -16.3511 -16.3511 -10.8361 -10.8361 -10.8312 -10.8312 -7.9475 -7.9475 -7.9080 -7.9080 -6.3622 -6.3622 -6.2614 -6.2614 -4.3058 -4.3058 -4.1092 -4.1092 -4.0333 -4.0333 -3.9163 -3.9163 -3.5464 -3.5464 -3.4669 -3.4669 -3.1247 -3.1247 -3.0356 -3.0356 -2.9259 -2.9259 -2.8672 -2.8672 -2.6104 -2.6104 -2.5474 -2.5474 0.3041 0.3041 0.3195 0.3195 0.3681 0.3681 0.4441 0.4441 0.7790 0.7790 0.8479 0.8479 0.9122 0.9122 0.9646 0.9646 0.9796 0.9796 1.0104 1.0104 1.1435 1.1435 1.3669 1.3669 1.6838 1.6838 1.7590 1.7590 1.7717 1.7717 1.8105 1.8105 6.2643 6.2643 6.3048 6.3048 6.6903 6.6903 6.7597 6.7597 9.1066 9.1066 9.1147 9.1147 9.3078 9.3078 9.3380 9.3380 9.4041 9.4041 9.4629 9.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0119-0.3985 ( 8872 PWs) bands (ev): -35.8485 -35.8485 -35.8456 -35.8456 -19.0008 -19.0008 -18.9776 -18.9776 -18.9468 -18.9468 -18.8876 -18.8876 -17.4094 -17.4094 -17.2317 -17.2317 -17.0256 -17.0256 -16.9130 -16.9130 -16.8047 -16.8047 -16.7282 -16.7282 -16.5736 -16.5736 -16.4387 -16.4387 -16.2474 -16.2474 -16.1220 -16.1220 -10.8524 -10.8524 -10.8144 -10.8144 -8.0026 -8.0026 -7.8729 -7.8729 -6.3903 -6.3903 -6.2756 -6.2756 -4.4164 -4.4164 -4.2097 -4.2097 -4.0958 -4.0958 -3.9657 -3.9657 -3.5877 -3.5877 -3.4696 -3.4696 -3.1293 -3.1293 -3.0302 -3.0302 -2.7764 -2.7764 -2.7267 -2.7267 -2.6537 -2.6537 -2.5086 -2.5086 0.2224 0.2224 0.3666 0.3666 0.4541 0.4541 0.5775 0.5775 0.7139 0.7139 0.7418 0.7418 0.8647 0.8647 0.9653 0.9653 1.0060 1.0060 1.0833 1.0833 1.1819 1.1819 1.4948 1.4948 1.6951 1.6951 1.7231 1.7231 1.7912 1.7912 1.8916 1.8916 6.2920 6.2920 6.4827 6.4827 6.6552 6.6552 6.8125 6.8125 8.9616 8.9616 9.1953 9.1953 9.3275 9.3275 9.4483 9.4483 9.5233 9.5233 9.6170 9.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0119-0.1087 ( 8869 PWs) bands (ev): -35.8492 -35.8492 -35.8450 -35.8450 -18.9759 -18.9759 -18.9477 -18.9477 -18.9146 -18.9146 -18.8577 -18.8577 -17.4913 -17.4913 -17.3324 -17.3324 -17.2607 -17.2607 -17.0851 -17.0851 -16.8423 -16.8423 -16.7988 -16.7988 -16.3112 -16.3112 -16.2031 -16.2031 -16.1720 -16.1720 -16.0577 -16.0577 -10.8619 -10.8619 -10.8044 -10.8044 -8.0433 -8.0433 -7.8569 -7.8569 -6.4252 -6.4252 -6.2949 -6.2949 -4.4510 -4.4510 -4.3704 -4.3704 -4.1930 -4.1930 -4.0398 -4.0398 -3.6052 -3.6052 -3.5972 -3.5972 -2.9923 -2.9923 -2.9254 -2.9254 -2.7871 -2.7871 -2.6743 -2.6743 -2.5285 -2.5285 -2.4956 -2.4956 0.3001 0.3001 0.3206 0.3206 0.4293 0.4293 0.5681 0.5681 0.6766 0.6766 0.7404 0.7404 0.8151 0.8151 0.8842 0.8842 1.1413 1.1413 1.2141 1.2141 1.3247 1.3247 1.5660 1.5660 1.6935 1.6935 1.7165 1.7165 1.8669 1.8669 1.9111 1.9111 6.3720 6.3720 6.4509 6.4509 6.8205 6.8205 6.8779 6.8779 8.7037 8.7037 9.2640 9.2640 9.3280 9.3280 9.4816 9.4816 9.6199 9.6199 9.6781 9.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2384 0.3623 ( 8856 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -18.9897 -18.9897 -18.9761 -18.9761 -18.9310 -18.9310 -18.9022 -18.9022 -17.3455 -17.3455 -17.2602 -17.2602 -17.1169 -17.1169 -16.9989 -16.9989 -16.8245 -16.8245 -16.7920 -16.7920 -16.3829 -16.3829 -16.3400 -16.3400 -16.2490 -16.2490 -16.1903 -16.1903 -10.8411 -10.8411 -10.8210 -10.8210 -7.9537 -7.9537 -7.9480 -7.9480 -6.3873 -6.3873 -6.2558 -6.2558 -4.4576 -4.4576 -4.2047 -4.2047 -4.1284 -4.1284 -3.9521 -3.9521 -3.5920 -3.5920 -3.5416 -3.5416 -3.0291 -3.0291 -2.9677 -2.9677 -2.8318 -2.8318 -2.8152 -2.8152 -2.5726 -2.5726 -2.5023 -2.5023 0.3042 0.3042 0.3501 0.3501 0.4725 0.4725 0.5939 0.5939 0.6449 0.6449 0.7069 0.7069 0.8315 0.8315 0.8829 0.8829 1.0763 1.0763 1.1033 1.1033 1.2221 1.2221 1.5402 1.5402 1.7165 1.7165 1.7748 1.7748 1.7995 1.7995 1.8129 1.8129 6.2968 6.2968 6.3387 6.3387 6.7211 6.7211 6.8197 6.8197 9.1051 9.1051 9.2670 9.2670 9.3308 9.3308 9.4128 9.4128 9.4644 9.4644 9.5931 9.5931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2384 0.6521 ( 8865 PWs) bands (ev): -35.8473 -35.8473 -35.8468 -35.8468 -19.0153 -19.0153 -19.0073 -19.0073 -18.9651 -18.9651 -18.9538 -18.9538 -17.1024 -17.1024 -17.0711 -17.0711 -16.8361 -16.8361 -16.7742 -16.7742 -16.7086 -16.7086 -16.6653 -16.6653 -16.6417 -16.6417 -16.6183 -16.6183 -16.5270 -16.5270 -16.4850 -16.4850 -10.8334 -10.8334 -10.8290 -10.8290 -7.9350 -7.9350 -7.9338 -7.9338 -6.3095 -6.3095 -6.2802 -6.2802 -4.2011 -4.2011 -4.1219 -4.1219 -3.9744 -3.9744 -3.9368 -3.9368 -3.4659 -3.4659 -3.3681 -3.3681 -3.2425 -3.2425 -3.1762 -3.1762 -2.8940 -2.8940 -2.8415 -2.8415 -2.6389 -2.6389 -2.5816 -2.5816 0.2872 0.2872 0.2976 0.2976 0.3412 0.3412 0.3700 0.3700 0.7861 0.7861 0.8271 0.8271 0.9047 0.9047 0.9305 0.9305 0.9539 0.9539 0.9750 0.9750 1.2833 1.2833 1.3658 1.3658 1.7487 1.7487 1.7539 1.7539 1.7580 1.7580 1.7708 1.7708 6.2837 6.2837 6.3078 6.3078 6.6168 6.6168 6.6654 6.6654 9.1409 9.1409 9.1588 9.1588 9.2871 9.2871 9.3100 9.3100 9.3832 9.3832 9.4232 9.4232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2384 0.9419 ( 8866 PWs) bands (ev): -35.8479 -35.8479 -35.8463 -35.8463 -19.0050 -19.0050 -18.9961 -18.9961 -18.9544 -18.9544 -18.9330 -18.9330 -17.2123 -17.2123 -17.1403 -17.1403 -16.9850 -16.9850 -16.8704 -16.8704 -16.7891 -16.7891 -16.7554 -16.7554 -16.5145 -16.5145 -16.4805 -16.4805 -16.3808 -16.3808 -16.3271 -16.3271 -10.8376 -10.8376 -10.8247 -10.8247 -7.9421 -7.9421 -7.9392 -7.9392 -6.3472 -6.3472 -6.2625 -6.2625 -4.3305 -4.3305 -4.1428 -4.1428 -4.0234 -4.0234 -3.9223 -3.9223 -3.5763 -3.5763 -3.4776 -3.4776 -3.0564 -3.0564 -3.0355 -3.0355 -2.9217 -2.9217 -2.8474 -2.8474 -2.6374 -2.6374 -2.5323 -2.5323 0.2707 0.2707 0.3054 0.3054 0.4112 0.4112 0.4813 0.4813 0.7437 0.7437 0.7775 0.7775 0.8496 0.8496 0.9254 0.9254 1.0107 1.0107 1.0139 1.0139 1.2301 1.2301 1.4548 1.4548 1.7312 1.7312 1.7668 1.7668 1.7717 1.7717 1.7911 1.7911 6.2868 6.2868 6.3414 6.3414 6.6248 6.6248 6.7373 6.7373 9.1805 9.1805 9.2155 9.2155 9.2353 9.2353 9.3387 9.3387 9.4084 9.4084 9.5016 9.5016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2384-0.2174 ( 8871 PWs) bands (ev): -35.8487 -35.8487 -35.8455 -35.8455 -18.9748 -18.9748 -18.9543 -18.9543 -18.9037 -18.9037 -18.8710 -18.8710 -17.4572 -17.4572 -17.3683 -17.3683 -17.2190 -17.2190 -17.1042 -17.1042 -16.8368 -16.8368 -16.8045 -16.8045 -16.2833 -16.2833 -16.2363 -16.2363 -16.1509 -16.1509 -16.0900 -16.0900 -10.8437 -10.8437 -10.8183 -10.8183 -7.9659 -7.9659 -7.9568 -7.9568 -6.4214 -6.4214 -6.2563 -6.2563 -4.5545 -4.5545 -4.2653 -4.2653 -4.2288 -4.2288 -4.0014 -4.0014 -3.5810 -3.5810 -3.5651 -3.5651 -3.0477 -3.0477 -3.0179 -3.0179 -2.7234 -2.7234 -2.7103 -2.7103 -2.5042 -2.5042 -2.4792 -2.4792 0.3315 0.3315 0.4132 0.4132 0.4422 0.4422 0.6392 0.6392 0.6494 0.6494 0.7064 0.7064 0.7899 0.7899 0.8190 0.8190 1.1548 1.1548 1.1926 1.1926 1.2430 1.2430 1.6182 1.6182 1.7044 1.7044 1.7681 1.7681 1.8281 1.8281 1.8342 1.8342 6.2999 6.2999 6.3162 6.3162 6.8489 6.8489 6.8947 6.8947 8.9289 8.9289 9.3570 9.3570 9.4235 9.4235 9.5488 9.5488 9.5587 9.5588 9.6793 9.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2384 0.0725 ( 8856 PWs) bands (ev): -35.8488 -35.8488 -35.8453 -35.8453 -18.9654 -18.9654 -18.9400 -18.9400 -18.8852 -18.8852 -18.8510 -18.8510 -17.5206 -17.5206 -17.4301 -17.4301 -17.2752 -17.2752 -17.1617 -17.1617 -16.8413 -16.8413 -16.8085 -16.8085 -16.2300 -16.2300 -16.1815 -16.1815 -16.0988 -16.0988 -16.0370 -16.0370 -10.8451 -10.8451 -10.8169 -10.8169 -7.9736 -7.9736 -7.9623 -7.9623 -6.4412 -6.4412 -6.2585 -6.2585 -4.6061 -4.6061 -4.3129 -4.3129 -4.2724 -4.2724 -4.0344 -4.0344 -3.5755 -3.5755 -3.5717 -3.5717 -3.0562 -3.0562 -3.0526 -3.0526 -2.6629 -2.6629 -2.6597 -2.6597 -2.4626 -2.4626 -2.4590 -2.4590 0.2828 0.2828 0.4655 0.4655 0.4677 0.4677 0.6285 0.6285 0.6571 0.6571 0.7471 0.7471 0.7673 0.7673 0.7746 0.7746 1.2062 1.2062 1.2473 1.2473 1.2637 1.2637 1.6809 1.6809 1.6967 1.6967 1.7445 1.7445 1.8444 1.8444 1.8483 1.8483 6.2986 6.2986 6.3006 6.3006 6.9340 6.9340 6.9397 6.9397 8.7966 8.7966 9.4266 9.4267 9.4405 9.4405 9.7031 9.7037 9.7102 9.7103 9.7388 9.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5125-0.1811 ( 8866 PWs) bands (ev): -35.8480 -35.8480 -35.8462 -35.8462 -19.0042 -19.0042 -18.9917 -18.9917 -18.9592 -18.9592 -18.9190 -18.9190 -17.2985 -17.2985 -17.1548 -17.1548 -16.9322 -16.9322 -16.8751 -16.8751 -16.7305 -16.7305 -16.7241 -16.7241 -16.5897 -16.5897 -16.5863 -16.5863 -16.3502 -16.3502 -16.2210 -16.2210 -10.8447 -10.8447 -10.8224 -10.8224 -7.9724 -7.9724 -7.8899 -7.8899 -6.3718 -6.3718 -6.2661 -6.2661 -4.3567 -4.3567 -4.1324 -4.1324 -4.0326 -4.0326 -3.9639 -3.9639 -3.5821 -3.5821 -3.3163 -3.3163 -3.3080 -3.3080 -3.0094 -3.0094 -2.8448 -2.8448 -2.7824 -2.7824 -2.6686 -2.6686 -2.5200 -2.5200 0.2486 0.2486 0.3336 0.3336 0.3929 0.3929 0.5420 0.5420 0.7700 0.7700 0.8064 0.8064 0.9017 0.9017 0.9303 0.9303 0.9900 0.9900 1.0350 1.0350 1.1462 1.1462 1.4188 1.4188 1.6909 1.6909 1.7354 1.7354 1.7751 1.7751 1.8513 1.8513 6.2656 6.2656 6.3811 6.3811 6.6669 6.6669 6.7815 6.7815 9.0636 9.0636 9.1360 9.1360 9.2920 9.2920 9.3850 9.3850 9.4474 9.4474 9.5382 9.5382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5125 0.1087 ( 8868 PWs) bands (ev): -35.8480 -35.8480 -35.8462 -35.8462 -19.0046 -19.0046 -18.9942 -18.9942 -18.9652 -18.9652 -18.9305 -18.9305 -17.2389 -17.2389 -17.1192 -17.1192 -16.9444 -16.9444 -16.8467 -16.8467 -16.7703 -16.7703 -16.6872 -16.6872 -16.6315 -16.6315 -16.5161 -16.5161 -16.4158 -16.4158 -16.2819 -16.2819 -10.8453 -10.8453 -10.8218 -10.8218 -7.9699 -7.9699 -7.8884 -7.8884 -6.3543 -6.3543 -6.2767 -6.2767 -4.2992 -4.2992 -4.1437 -4.1437 -4.0097 -4.0097 -3.9514 -3.9514 -3.5850 -3.5850 -3.3879 -3.3879 -3.2266 -3.2266 -2.9940 -2.9940 -2.9103 -2.9103 -2.7779 -2.7779 -2.6811 -2.6811 -2.5260 -2.5260 0.2395 0.2395 0.3162 0.3162 0.3978 0.3978 0.4966 0.4966 0.7892 0.7892 0.7924 0.7924 0.8823 0.8823 0.9410 0.9410 0.9967 0.9967 1.0251 1.0251 1.1916 1.1916 1.3828 1.3828 1.7019 1.7019 1.7300 1.7300 1.7853 1.7853 1.8345 1.8345 6.2874 6.2874 6.3800 6.3800 6.6343 6.6343 6.7642 6.7642 9.0463 9.0463 9.1078 9.1078 9.2871 9.2871 9.3562 9.3562 9.4447 9.4447 9.5096 9.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5125 0.3985 ( 8846 PWs) bands (ev): -35.8480 -35.8480 -35.8462 -35.8462 -18.9913 -18.9913 -18.9738 -18.9738 -18.9309 -18.9309 -18.8822 -18.8822 -17.4481 -17.4481 -17.2780 -17.2780 -17.0697 -17.0697 -16.9693 -16.9693 -16.8108 -16.8108 -16.7703 -16.7703 -16.4965 -16.4965 -16.3697 -16.3697 -16.2078 -16.2078 -16.0917 -16.0917 -10.8415 -10.8415 -10.8255 -10.8255 -7.9843 -7.9843 -7.8971 -7.8971 -6.4287 -6.4287 -6.2408 -6.2408 -4.5053 -4.5053 -4.2582 -4.2582 -4.0885 -4.0885 -3.9576 -3.9576 -3.5597 -3.5597 -3.5140 -3.5140 -3.0857 -3.0857 -3.0336 -3.0336 -2.8824 -2.8824 -2.6807 -2.6807 -2.5687 -2.5687 -2.4906 -2.4906 0.3216 0.3216 0.3925 0.3925 0.4570 0.4570 0.6487 0.6487 0.7016 0.7016 0.7252 0.7252 0.8748 0.8748 0.9704 0.9704 1.0163 1.0163 1.0713 1.0713 1.1261 1.1261 1.5171 1.5171 1.6524 1.6524 1.7373 1.7373 1.7734 1.7734 1.8912 1.8912 6.2027 6.2027 6.3167 6.3167 6.8304 6.8304 6.8801 6.8801 9.1259 9.1259 9.2848 9.2848 9.3931 9.3931 9.4088 9.4088 9.5625 9.5625 9.6454 9.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5125-0.7608 ( 8834 PWs) bands (ev): -35.8480 -35.8480 -35.8462 -35.8462 -18.9642 -18.9642 -18.9495 -18.9495 -18.8951 -18.8951 -18.8769 -18.8769 -17.4683 -17.4683 -17.4133 -17.4133 -17.2029 -17.2029 -17.1391 -17.1391 -16.8295 -16.8295 -16.8123 -16.8123 -16.2651 -16.2651 -16.2278 -16.2278 -16.1213 -16.1213 -16.0799 -16.0799 -10.8356 -10.8356 -10.8313 -10.8313 -7.9955 -7.9955 -7.9042 -7.9042 -6.4708 -6.4708 -6.2285 -6.2285 -4.5992 -4.5992 -4.3553 -4.3553 -4.1520 -4.1520 -4.0140 -4.0140 -3.5598 -3.5598 -3.5517 -3.5517 -3.0852 -3.0852 -3.0596 -3.0596 -2.7255 -2.7255 -2.6865 -2.6865 -2.4700 -2.4700 -2.4575 -2.4575 0.3954 0.3954 0.4668 0.4668 0.5443 0.5443 0.6103 0.6103 0.6598 0.6598 0.6945 0.6945 0.7451 0.7451 0.8825 0.8825 1.1796 1.1796 1.1825 1.1825 1.2035 1.2035 1.5537 1.5537 1.6284 1.6284 1.7098 1.7098 1.8498 1.8498 1.8693 1.8693 6.1852 6.1852 6.2007 6.2007 6.9755 6.9755 6.9928 6.9928 9.1557 9.1557 9.3979 9.3979 9.4246 9.4246 9.5461 9.5461 9.6498 9.6498 9.6662 9.6662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5125-0.4710 ( 8850 PWs) bands (ev): -35.8480 -35.8480 -35.8462 -35.8462 -18.9839 -18.9839 -18.9647 -18.9647 -18.9215 -18.9215 -18.8748 -18.8748 -17.4740 -17.4740 -17.3124 -17.3124 -17.1313 -17.1313 -17.0156 -17.0156 -16.8190 -16.8190 -16.7935 -16.7935 -16.4250 -16.4250 -16.3045 -16.3045 -16.1824 -16.1824 -16.0713 -16.0713 -10.8400 -10.8400 -10.8270 -10.8270 -7.9883 -7.9883 -7.8996 -7.8996 -6.4446 -6.4446 -6.2356 -6.2356 -4.5418 -4.5418 -4.2966 -4.2966 -4.1127 -4.1127 -3.9672 -3.9672 -3.5545 -3.5545 -3.5434 -3.5434 -3.0993 -3.0993 -2.9796 -2.9796 -2.8927 -2.8927 -2.6581 -2.6581 -2.5357 -2.5357 -2.4774 -2.4774 0.3597 0.3597 0.4032 0.4032 0.4975 0.4975 0.6251 0.6251 0.6851 0.6851 0.7147 0.7147 0.8395 0.8395 0.9382 0.9382 1.0680 1.0680 1.1026 1.1026 1.1580 1.1580 1.5391 1.5391 1.6405 1.6405 1.7275 1.7275 1.7899 1.7899 1.8949 1.8949 6.1886 6.1886 6.2831 6.2831 6.8868 6.8868 6.9165 6.9165 9.1398 9.1398 9.3417 9.3417 9.4047 9.4047 9.4565 9.4565 9.6105 9.6105 9.6664 9.6665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2622 0.0000 ( 8872 PWs) bands (ev): -35.8489 -35.8489 -35.8453 -35.8453 -18.9791 -18.9791 -18.9720 -18.9720 -18.9511 -18.9511 -18.8975 -18.8975 -17.3558 -17.3558 -17.2057 -17.2057 -17.1763 -17.1763 -16.9799 -16.9799 -16.8327 -16.8327 -16.7857 -16.7857 -16.3894 -16.3894 -16.3236 -16.3236 -16.2690 -16.2690 -16.1805 -16.1805 -10.8640 -10.8640 -10.8072 -10.8072 -8.0414 -8.0414 -7.8078 -7.8078 -6.4699 -6.4699 -6.2356 -6.2356 -4.3696 -4.3696 -4.2590 -4.2590 -4.0615 -4.0615 -4.0491 -4.0491 -3.6254 -3.6254 -3.5625 -3.5625 -2.9539 -2.9539 -2.8947 -2.8947 -2.8579 -2.8579 -2.8191 -2.8191 -2.6231 -2.6231 -2.4988 -2.4988 0.2431 0.2431 0.3345 0.3345 0.4519 0.4519 0.5931 0.5931 0.6222 0.6222 0.6653 0.6653 0.9539 0.9539 0.9904 0.9904 1.0465 1.0465 1.1627 1.1627 1.2730 1.2730 1.3389 1.3389 1.7031 1.7031 1.7166 1.7166 1.8595 1.8595 1.8739 1.8739 6.3879 6.3879 6.5490 6.5490 6.5953 6.5953 6.8538 6.8538 8.8056 8.8056 9.1951 9.1952 9.2132 9.2133 9.4100 9.4100 9.6105 9.6108 9.6184 9.6185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2622 0.2898 ( 8860 PWs) bands (ev): -35.8485 -35.8485 -35.8456 -35.8456 -18.9994 -18.9994 -18.9799 -18.9799 -18.9406 -18.9406 -18.8726 -18.8726 -17.4695 -17.4695 -17.2744 -17.2744 -16.9796 -16.9796 -16.9077 -16.9077 -16.7770 -16.7770 -16.6864 -16.6864 -16.6333 -16.6333 -16.5127 -16.5127 -16.1932 -16.1932 -16.0716 -16.0716 -10.8587 -10.8587 -10.8128 -10.8128 -8.0219 -8.0219 -7.8313 -7.8313 -6.4454 -6.4454 -6.2535 -6.2535 -4.4460 -4.4460 -4.2329 -4.2329 -4.0999 -4.0999 -3.9712 -3.9712 -3.5865 -3.5865 -3.4058 -3.4058 -3.2264 -3.2264 -3.0323 -3.0323 -2.7074 -2.7074 -2.6984 -2.6984 -2.6727 -2.6727 -2.5102 -2.5102 0.2058 0.2058 0.4029 0.4029 0.4590 0.4590 0.5966 0.5966 0.7342 0.7342 0.7542 0.7542 0.9535 0.9535 1.0034 1.0034 1.0252 1.0252 1.0703 1.0703 1.0716 1.0716 1.4661 1.4661 1.6435 1.6435 1.7366 1.7366 1.7541 1.7541 1.9464 1.9464 6.2615 6.2615 6.5053 6.5053 6.7188 6.7188 6.8477 6.8477 8.8989 8.8989 9.2575 9.2575 9.2773 9.2773 9.4661 9.4661 9.5968 9.5968 9.6576 9.6576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2622 0.5796 ( 8839 PWs) bands (ev): -35.8476 -35.8476 -35.8465 -35.8465 -18.9834 -18.9834 -18.9786 -18.9786 -18.9380 -18.9380 -18.8973 -18.8973 -17.4098 -17.4098 -17.2588 -17.2588 -17.0519 -17.0519 -16.9708 -16.9708 -16.8070 -16.8070 -16.7710 -16.7710 -16.4961 -16.4961 -16.3724 -16.3724 -16.2387 -16.2387 -16.1242 -16.1242 -10.8447 -10.8447 -10.8272 -10.8272 -7.9659 -7.9659 -7.8921 -7.8921 -6.3800 -6.3800 -6.3051 -6.3051 -4.4263 -4.4263 -4.3247 -4.3247 -4.0222 -4.0222 -3.9776 -3.9776 -3.5674 -3.5674 -3.5187 -3.5187 -3.0534 -3.0534 -3.0280 -3.0280 -2.9034 -2.9034 -2.7360 -2.7360 -2.5572 -2.5572 -2.4925 -2.4925 0.3512 0.3512 0.4059 0.4059 0.4211 0.4211 0.6216 0.6216 0.7372 0.7372 0.8023 0.8023 0.8795 0.8795 0.9045 0.9045 1.0076 1.0076 1.1158 1.1158 1.1570 1.1570 1.3818 1.3818 1.6390 1.6390 1.6845 1.6845 1.7962 1.7962 1.9055 1.9055 6.1815 6.1815 6.2757 6.2757 6.8830 6.8830 6.9082 6.9082 9.0876 9.0876 9.2419 9.2419 9.3508 9.3508 9.4354 9.4354 9.5529 9.5529 9.5665 9.5665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0238-0.3623 ( 8864 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -19.0076 -19.0076 -18.9832 -18.9832 -18.9320 -18.9320 -18.8682 -18.8682 -17.4772 -17.4772 -17.2810 -17.2810 -16.9496 -16.9496 -16.9166 -16.9166 -16.7321 -16.7321 -16.7242 -16.7242 -16.5903 -16.5903 -16.5853 -16.5853 -16.1856 -16.1856 -16.0658 -16.0658 -10.8410 -10.8410 -10.8213 -10.8213 -7.9557 -7.9557 -7.9471 -7.9471 -6.3859 -6.3859 -6.2584 -6.2584 -4.4992 -4.4992 -4.2111 -4.2111 -4.0526 -4.0526 -3.9939 -3.9939 -3.5546 -3.5546 -3.3078 -3.3078 -3.3039 -3.3039 -3.1059 -3.1059 -2.7471 -2.7471 -2.6827 -2.6827 -2.6298 -2.6298 -2.5094 -2.5094 0.2327 0.2327 0.3961 0.3961 0.4195 0.4195 0.6581 0.6581 0.7069 0.7069 0.7856 0.7856 0.8536 0.8536 0.9112 0.9112 1.0078 1.0078 1.0538 1.0538 1.1161 1.1161 1.6108 1.6108 1.7239 1.7239 1.7462 1.7462 1.7481 1.7481 1.8634 1.8634 6.2521 6.2521 6.4727 6.4727 6.6657 6.6657 6.7949 6.7949 9.1010 9.1010 9.2370 9.2370 9.4215 9.4215 9.4528 9.4528 9.5629 9.5629 9.6619 9.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0238-0.0725 ( 8857 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -18.9927 -18.9927 -18.9750 -18.9750 -18.9335 -18.9335 -18.8971 -18.8971 -17.3703 -17.3703 -17.2479 -17.2479 -17.1102 -17.1102 -16.9835 -16.9835 -16.8223 -16.8223 -16.7867 -16.7867 -16.4286 -16.4286 -16.3221 -16.3221 -16.2683 -16.2683 -16.1609 -16.1609 -10.8411 -10.8411 -10.8210 -10.8210 -7.9540 -7.9540 -7.9479 -7.9479 -6.3871 -6.3871 -6.2560 -6.2560 -4.4625 -4.4625 -4.1984 -4.1984 -4.1324 -4.1324 -3.9501 -3.9501 -3.5858 -3.5858 -3.5356 -3.5356 -3.0425 -3.0425 -2.9776 -2.9776 -2.8658 -2.8658 -2.7632 -2.7632 -2.5793 -2.5793 -2.5024 -2.5024 0.2954 0.2954 0.3534 0.3534 0.4731 0.4731 0.5849 0.5849 0.6678 0.6678 0.7071 0.7071 0.8321 0.8321 0.8904 0.8904 1.0614 1.0614 1.1049 1.1049 1.2125 1.2125 1.5476 1.5476 1.7165 1.7165 1.7727 1.7727 1.7877 1.7877 1.8250 1.8250 6.2860 6.2860 6.3562 6.3562 6.7183 6.7183 6.8166 6.8166 9.1046 9.1046 9.2622 9.2622 9.3416 9.3416 9.4209 9.4209 9.4662 9.4662 9.5938 9.5938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0238 0.2174 ( 8859 PWs) bands (ev): -35.8483 -35.8483 -35.8458 -35.8458 -19.0032 -19.0032 -18.9785 -18.9785 -18.9348 -18.9348 -18.8773 -18.8773 -17.4467 -17.4467 -17.2626 -17.2626 -17.0203 -17.0203 -16.9285 -16.9285 -16.8021 -16.8021 -16.7297 -16.7297 -16.5721 -16.5721 -16.4397 -16.4397 -16.2122 -16.2122 -16.0912 -16.0912 -10.8410 -10.8410 -10.8212 -10.8212 -7.9551 -7.9551 -7.9474 -7.9474 -6.3864 -6.3864 -6.2575 -6.2575 -4.4867 -4.4867 -4.1974 -4.1974 -4.1065 -4.1065 -3.9596 -3.9596 -3.5620 -3.5620 -3.4625 -3.4625 -3.1226 -3.1226 -3.0863 -3.0863 -2.8139 -2.8139 -2.6688 -2.6688 -2.6253 -2.6253 -2.5055 -2.5055 0.2533 0.2533 0.3784 0.3784 0.4429 0.4429 0.6198 0.6198 0.7061 0.7061 0.7436 0.7436 0.8414 0.8414 0.9357 0.9357 0.9906 0.9906 1.0879 1.0879 1.1559 1.1559 1.5874 1.5874 1.7186 1.7186 1.7556 1.7556 1.7634 1.7634 1.8527 1.8527 6.2603 6.2603 6.4272 6.4272 6.6934 6.6934 6.8014 6.8014 9.1022 9.1022 9.2441 9.2441 9.3958 9.3958 9.4481 9.4481 9.5120 9.5120 9.6047 9.6048 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 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-3.0857 -3.0857 -3.0336 -3.0336 -2.8824 -2.8824 -2.6807 -2.6807 -2.5687 -2.5687 -2.4906 -2.4906 0.3216 0.3216 0.3925 0.3925 0.4570 0.4570 0.6487 0.6487 0.7016 0.7016 0.7252 0.7252 0.8748 0.8748 0.9704 0.9704 1.0163 1.0163 1.0713 1.0713 1.1261 1.1261 1.5170 1.5170 1.6524 1.6524 1.7373 1.7373 1.7734 1.7734 1.8912 1.8912 6.2027 6.2027 6.3167 6.3167 6.8304 6.8304 6.8801 6.8801 9.1259 9.1259 9.2848 9.2848 9.3931 9.3931 9.4088 9.4088 9.5625 9.5625 9.6454 9.6454 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 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1.7899 1.7899 1.8949 1.8949 6.1886 6.1886 6.2831 6.2831 6.8868 6.8868 6.9165 6.9165 9.1398 9.1398 9.3417 9.3417 9.4047 9.4047 9.4565 9.4565 9.6105 9.6105 9.6664 9.6664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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9.3597 9.3597 9.3597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4767-0.4347 ( 8850 PWs) bands (ev): -35.8471 -35.8471 -35.8471 -35.8471 -18.9852 -18.9852 -18.9832 -18.9832 -18.9409 -18.9409 -18.9385 -18.9385 -17.2558 -17.2558 -17.2402 -17.2402 -17.0039 -17.0039 -16.9708 -16.9708 -16.8000 -16.8000 -16.7849 -16.7849 -16.4339 -16.4339 -16.4245 -16.4245 -16.2835 -16.2835 -16.2767 -16.2767 -10.8361 -10.8361 -10.8360 -10.8360 -7.9241 -7.9241 -7.9241 -7.9241 -6.3330 -6.3330 -6.3326 -6.3326 -4.3168 -4.3168 -4.3162 -4.3162 -3.9724 -3.9724 -3.9724 -3.9724 -3.5565 -3.5565 -3.5549 -3.5549 -2.9600 -2.9600 -2.9597 -2.9597 -2.9407 -2.9407 -2.9394 -2.9394 -2.5343 -2.5343 -2.5343 -2.5343 0.3676 0.3676 0.3723 0.3723 0.4506 0.4506 0.4529 0.4529 0.7980 0.7980 0.8007 0.8007 0.9133 0.9133 0.9193 0.9193 1.0469 1.0469 1.0484 1.0484 1.2263 1.2263 1.2324 1.2324 1.6784 1.6784 1.6808 1.6808 1.8298 1.8298 1.8315 1.8315 6.2330 6.2330 6.2332 6.2332 6.8520 6.8520 6.8521 6.8521 9.1199 9.1199 9.1201 9.1201 9.3974 9.3974 9.3982 9.3982 9.4424 9.4424 9.4433 9.4433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4767-0.1449 ( 8816 PWs) bands (ev): -35.8471 -35.8471 -35.8471 -35.8471 -18.9498 -18.9498 -18.9487 -18.9487 -18.8853 -18.8853 -18.8838 -18.8838 -17.4652 -17.4652 -17.4598 -17.4598 -17.1901 -17.1901 -17.1824 -17.1824 -16.8227 -16.8227 -16.8208 -16.8208 -16.2313 -16.2313 -16.2288 -16.2288 -16.0847 -16.0847 -16.0829 -16.0829 -10.8359 -10.8359 -10.8359 -10.8359 -7.9434 -7.9434 -7.9434 -7.9434 -6.3634 -6.3634 -6.3632 -6.3632 -4.5128 -4.5128 -4.5124 -4.5124 -4.0749 -4.0749 -4.0746 -4.0746 -3.5523 -3.5523 -3.5515 -3.5515 -3.0826 -3.0826 -3.0824 -3.0824 -2.7002 -2.7002 -2.6995 -2.6995 -2.4445 -2.4445 -2.4444 -2.4444 0.4817 0.4817 0.4872 0.4872 0.6149 0.6149 0.6172 0.6172 0.6425 0.6425 0.6496 0.6496 0.7702 0.7702 0.7767 0.7767 1.2083 1.2083 1.2091 1.2091 1.3933 1.3933 1.3971 1.3971 1.5932 1.5932 1.5956 1.5956 1.8945 1.8945 1.8954 1.8954 6.1278 6.1278 6.1279 6.1279 7.0711 7.0711 7.0711 7.0711 9.3305 9.3305 9.3309 9.3309 9.5069 9.5069 9.5069 9.5069 9.6791 9.6791 9.6795 9.6795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0607 ev ! total energy = -509.18252694 Ry Harris-Foulkes estimate = -509.18252694 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -269.95877940 Ry hartree contribution = 175.74270652 Ry xc contribution = -121.01740926 Ry ewald contribution = -293.94904481 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file CaxCOx4.save init_run : 7.97s CPU 8.21s WALL ( 1 calls) electrons : 560.70s CPU 566.67s WALL ( 1 calls) Called by init_run: wfcinit : 7.46s CPU 7.61s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 491.90s CPU 497.04s WALL ( 24 calls) sum_band : 66.68s CPU 67.45s WALL ( 24 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 25 calls) v_h : 0.02s CPU 0.03s WALL ( 25 calls) v_xc : 0.28s CPU 0.28s WALL ( 25 calls) newd : 1.46s CPU 1.47s WALL ( 25 calls) mix_rho : 0.22s CPU 0.23s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.69s WALL ( 1960 calls) cegterg : 485.22s CPU 489.83s WALL ( 960 calls) Called by sum_band: sum_band:bec : 4.44s CPU 4.47s WALL ( 960 calls) addusdens : 1.02s CPU 1.03s WALL ( 24 calls) Called by *egterg: h_psi : 298.49s CPU 302.81s WALL ( 4147 calls) s_psi : 15.70s CPU 15.54s WALL ( 4147 calls) g_psi : 0.31s CPU 0.31s WALL ( 3147 calls) cdiaghg : 132.23s CPU 132.44s WALL ( 4107 calls) cegterg:over : 18.74s CPU 18.86s WALL ( 3147 calls) cegterg:upda : 11.21s CPU 11.29s WALL ( 3147 calls) cegterg:last : 4.61s CPU 4.70s WALL ( 1000 calls) cdiaghg:chol : 5.74s CPU 5.70s WALL ( 4107 calls) cdiaghg:inve : 4.29s CPU 4.31s WALL ( 4107 calls) cdiaghg:para : 9.47s CPU 9.46s WALL ( 8214 calls) Called by h_psi: h_psi:vloc : 260.23s CPU 264.48s WALL ( 4147 calls) h_psi:vnl : 37.75s CPU 37.75s WALL ( 4147 calls) add_vuspsi : 17.93s CPU 17.86s WALL ( 4147 calls) General routines calbec : 27.16s CPU 27.24s WALL ( 5107 calls) fft : 0.73s CPU 0.79s WALL ( 759 calls) ffts : 0.08s CPU 0.08s WALL ( 196 calls) fftw : 296.26s CPU 300.83s WALL ( 1488836 calls) interpolate : 0.27s CPU 0.28s WALL ( 196 calls) Parallel routines fft_scatter : 205.29s CPU 208.39s WALL ( 1489791 calls) PWSCF : 9m41.85s CPU 9m53.06s WALL This run was terminated on: 4:35:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=