Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 44 25 7 2492 1077 163 Max 45 26 8 2497 1102 169 Sum 3191 1827 523 179519 78277 11927 bravais-lattice index = 14 lattice parameter (alat) = 9.8916 a.u. unit-cell volume = 1797.6095 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 9.891582 celldm(2)= 1.250191 celldm(3)= 1.545927 celldm(4)= 0.276476 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 1.250191 0.000000 ) a(3) = ( 0.000000 0.427412 1.485668 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.799878 -0.230117 ) b(3) = ( 0.000000 0.000000 0.673098 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 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) Ba 10.00 137.32700 Ba( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2243660), wk = 0.0416667 k( 3) = ( 0.0000000 0.1999694 -0.0575292), wk = 0.0416667 k( 4) = ( 0.0000000 0.1999694 0.1668368), wk = 0.0416667 k( 5) = ( 0.0000000 0.1999694 -0.2818952), wk = 0.0416667 k( 6) = ( 0.0000000 -0.3999389 0.1150584), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3999389 0.3394244), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2243660), wk = 0.0833333 k( 10) = ( 0.2500000 0.1999694 -0.0575292), wk = 0.0833333 k( 11) = ( 0.2500000 0.1999694 0.1668368), wk = 0.0833333 k( 12) = ( 0.2500000 0.1999694 -0.2818952), wk = 0.0833333 k( 13) = ( 0.2500000 -0.3999389 0.1150584), wk = 0.0416667 k( 14) = ( 0.2500000 -0.3999389 0.3394244), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2243660), wk = 0.0416667 k( 17) = ( -0.5000000 0.1999694 -0.0575292), wk = 0.0416667 k( 18) = ( -0.5000000 0.1999694 0.1668368), wk = 0.0416667 k( 19) = ( -0.5000000 0.1999694 -0.2818952), wk = 0.0416667 k( 20) = ( -0.5000000 -0.3999389 0.1150584), wk = 0.0208333 k( 21) = ( -0.5000000 -0.3999389 0.3394244), 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 = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 179519 G-vectors FFT dimensions: ( 60, 72, 90) Smooth grid: 78277 G-vectors FFT dimensions: ( 45, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 286, 154) NL pseudopotentials 0.79 Mb ( 143, 362) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2494) G-vector shells 0.02 Mb ( 2452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 286, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.70 Mb ( 362, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 127.95603, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 76.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 33.0 secs total energy = -714.05777668 Ry Harris-Foulkes estimate = -716.71679531 Ry estimated scf accuracy < 3.74197251 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 4.7 total cpu time spent up to now is 54.0 secs total energy = -715.06607433 Ry Harris-Foulkes estimate = -717.10691471 Ry estimated scf accuracy < 4.31992007 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 1.1 total cpu time spent up to now is 63.6 secs total energy = -715.08626268 Ry Harris-Foulkes estimate = -715.44588601 Ry estimated scf accuracy < 0.58711445 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 6.0 total cpu time spent up to now is 91.1 secs total energy = -715.94403603 Ry Harris-Foulkes estimate = -716.32718881 Ry estimated scf accuracy < 1.37338316 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 101.2 secs total energy = -715.84235416 Ry Harris-Foulkes estimate = -715.97886825 Ry estimated scf accuracy < 0.59203352 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -715.93276622 Ry Harris-Foulkes estimate = -715.93843396 Ry estimated scf accuracy < 0.06100072 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.77E-05, avg # of iterations = 3.3 total cpu time spent up to now is 126.7 secs total energy = -715.92820031 Ry Harris-Foulkes estimate = -715.93795177 Ry estimated scf accuracy < 0.04398731 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 5.0 total cpu time spent up to now is 140.4 secs total energy = -715.92501537 Ry Harris-Foulkes estimate = -715.93083080 Ry estimated scf accuracy < 0.01797853 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 7.5 total cpu time spent up to now is 169.1 secs total energy = -715.93056678 Ry Harris-Foulkes estimate = -715.93062691 Ry estimated scf accuracy < 0.00040601 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 2.5 total cpu time spent up to now is 181.6 secs total energy = -715.93052581 Ry Harris-Foulkes estimate = -715.93060701 Ry estimated scf accuracy < 0.00033637 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 1.7 total cpu time spent up to now is 192.3 secs total energy = -715.93049349 Ry Harris-Foulkes estimate = -715.93054193 Ry estimated scf accuracy < 0.00016712 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 205.7 secs total energy = -715.93050769 Ry Harris-Foulkes estimate = -715.93051773 Ry estimated scf accuracy < 0.00003400 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 3.1 total cpu time spent up to now is 219.6 secs total energy = -715.93051008 Ry Harris-Foulkes estimate = -715.93051269 Ry estimated scf accuracy < 0.00000785 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 3.6 total cpu time spent up to now is 237.2 secs total energy = -715.93051252 Ry Harris-Foulkes estimate = -715.93051361 Ry estimated scf accuracy < 0.00000257 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.3 total cpu time spent up to now is 249.1 secs total energy = -715.93051255 Ry Harris-Foulkes estimate = -715.93051282 Ry estimated scf accuracy < 0.00000054 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 4.0 total cpu time spent up to now is 268.4 secs total energy = -715.93051284 Ry Harris-Foulkes estimate = -715.93051287 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 279.8 secs total energy = -715.93051282 Ry Harris-Foulkes estimate = -715.93051285 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 291.3 secs total energy = -715.93051282 Ry Harris-Foulkes estimate = -715.93051283 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 3.9 total cpu time spent up to now is 308.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9809 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5942 -19.5942 -19.5339 -19.5339 -16.4035 -16.4035 -16.3568 -16.3568 -16.2681 -16.2681 -16.2647 -16.2647 -14.1823 -14.1823 -14.0812 -14.0812 -13.9961 -13.9961 -13.8102 -13.8102 -13.6155 -13.6155 -13.6093 -13.6093 -13.0442 -13.0442 -13.0223 -13.0223 -12.9899 -12.9899 -12.9225 -12.9225 -12.7312 -12.7312 -12.6988 -12.6988 -12.6310 -12.6310 -12.5274 -12.5274 -6.2110 -6.2110 -6.2020 -6.2020 -4.3747 -4.3747 -4.3278 -4.3278 -4.2484 -4.2484 -4.1976 -4.1976 -2.3551 -2.3551 -1.9919 -1.9919 -1.9377 -1.9377 -1.7686 -1.7686 -0.6936 -0.6936 -0.5807 -0.5807 -0.4778 -0.4778 -0.4035 -0.4035 -0.3908 -0.3908 -0.2234 -0.2234 -0.1700 -0.1700 -0.1672 -0.1672 -0.0760 -0.0760 0.0910 0.0910 0.0958 0.0958 0.4318 0.4318 3.0066 3.0066 3.1244 3.1244 3.2482 3.2482 3.5363 3.5363 3.6070 3.6070 3.6507 3.6507 3.7428 3.7428 3.8298 3.8298 3.8794 3.8794 3.9590 3.9590 4.0088 4.0088 4.1049 4.1049 4.2088 4.2088 4.2716 4.2716 4.3420 4.3420 4.3872 4.3872 5.2184 5.2184 5.3475 5.3475 5.4749 5.4749 5.5948 5.5948 10.6564 10.6564 10.9255 10.9255 10.9597 10.9597 11.1978 11.1978 11.4219 11.4219 11.4689 11.4689 12.0466 12.0466 12.3135 12.3135 12.4445 12.4445 12.6206 12.6206 12.7526 12.7526 12.8569 12.8569 12.9374 12.9375 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2244 ( 9774 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5937 -19.5937 -19.5348 -19.5348 -16.4027 -16.4027 -16.3558 -16.3558 -16.2666 -16.2666 -16.2648 -16.2648 -14.1807 -14.1807 -14.0842 -14.0842 -13.9944 -13.9944 -13.8196 -13.8196 -13.6242 -13.6242 -13.6125 -13.6125 -13.0305 -13.0305 -13.0055 -13.0055 -12.9740 -12.9740 -12.9324 -12.9324 -12.7306 -12.7306 -12.7209 -12.7209 -12.6509 -12.6509 -12.5021 -12.5021 -6.2145 -6.2145 -6.2021 -6.2021 -4.3846 -4.3846 -4.3336 -4.3336 -4.2508 -4.2508 -4.1991 -4.1991 -2.3322 -2.3322 -1.9859 -1.9859 -1.9231 -1.9231 -1.8067 -1.8067 -0.6532 -0.6532 -0.5361 -0.5361 -0.5006 -0.5006 -0.3973 -0.3973 -0.3198 -0.3198 -0.2598 -0.2598 -0.1821 -0.1821 -0.1310 -0.1310 -0.0720 -0.0720 0.0210 0.0210 0.1286 0.1286 0.3259 0.3259 3.0267 3.0267 3.2454 3.2454 3.4018 3.4018 3.4658 3.4658 3.5823 3.5823 3.6401 3.6401 3.7027 3.7027 3.7468 3.7468 3.8448 3.8448 3.9547 3.9547 3.9936 3.9936 4.1478 4.1478 4.1938 4.1938 4.2623 4.2623 4.3312 4.3312 4.3752 4.3752 5.2231 5.2231 5.3609 5.3609 5.5030 5.5030 5.5656 5.5656 10.6026 10.6026 10.7556 10.7556 11.1484 11.1484 11.2690 11.2690 11.5771 11.5771 11.6900 11.6900 12.0342 12.0342 12.4284 12.4284 12.4543 12.4543 12.6984 12.6984 12.7736 12.7737 12.7984 12.7984 12.9309 12.9309 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0575 ( 9771 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5832 -19.5832 -19.5405 -19.5405 -16.4302 -16.4302 -16.3809 -16.3809 -16.2827 -16.2827 -16.2776 -16.2776 -14.1377 -14.1377 -13.9913 -13.9913 -13.8892 -13.8892 -13.7723 -13.7723 -13.6022 -13.6022 -13.5740 -13.5740 -13.0651 -13.0651 -13.0169 -13.0169 -12.9808 -12.9808 -12.9581 -12.9581 -12.8307 -12.8307 -12.7920 -12.7920 -12.6797 -12.6797 -12.5169 -12.5169 -6.2356 -6.2356 -6.1948 -6.1948 -4.3834 -4.3834 -4.3220 -4.3220 -4.2984 -4.2984 -4.1937 -4.1937 -2.2867 -2.2867 -2.0259 -2.0259 -1.8815 -1.8815 -1.7085 -1.7085 -0.7063 -0.7063 -0.5843 -0.5843 -0.5210 -0.5210 -0.3902 -0.3902 -0.2508 -0.2508 -0.2332 -0.2332 -0.1739 -0.1739 -0.1158 -0.1158 -0.0713 -0.0713 0.0360 0.0360 0.1828 0.1828 0.3034 0.3034 2.9758 2.9758 3.2315 3.2315 3.3055 3.3055 3.5153 3.5153 3.5538 3.5538 3.6489 3.6489 3.7593 3.7593 3.8133 3.8133 3.8235 3.8235 3.8917 3.8917 3.9269 3.9269 4.1221 4.1221 4.2158 4.2158 4.2971 4.2971 4.3505 4.3505 4.3657 4.3657 5.0272 5.0272 5.2996 5.2996 5.4986 5.4986 5.6741 5.6741 10.7810 10.7810 10.8336 10.8336 11.0165 11.0165 11.3564 11.3564 11.4271 11.4271 11.5199 11.5199 12.0418 12.0418 12.2588 12.2588 12.4885 12.4886 12.6524 12.6524 12.8649 12.8650 12.9058 12.9058 13.0378 13.0379 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1668 ( 9787 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5832 -19.5832 -19.5409 -19.5409 -16.4282 -16.4282 -16.3808 -16.3808 -16.2852 -16.2852 -16.2741 -16.2741 -14.1400 -14.1400 -13.9937 -13.9937 -13.8949 -13.8949 -13.7714 -13.7714 -13.6079 -13.6079 -13.5696 -13.5696 -13.0362 -13.0362 -13.0299 -13.0299 -12.9930 -12.9930 -12.9609 -12.9609 -12.8238 -12.8238 -12.8126 -12.8126 -12.6535 -12.6535 -12.5205 -12.5205 -6.2363 -6.2363 -6.1979 -6.1979 -4.3920 -4.3920 -4.3306 -4.3306 -4.3005 -4.3005 -4.1953 -4.1953 -2.2392 -2.2392 -2.0090 -2.0090 -1.9093 -1.9093 -1.7452 -1.7452 -0.5709 -0.5709 -0.4949 -0.4949 -0.4864 -0.4864 -0.4274 -0.4274 -0.3292 -0.3292 -0.2114 -0.2114 -0.1972 -0.1972 -0.1750 -0.1750 -0.0568 -0.0568 -0.0034 -0.0034 0.1650 0.1650 0.2612 0.2612 2.9776 2.9776 3.2508 3.2508 3.4174 3.4174 3.5386 3.5386 3.5798 3.5798 3.6154 3.6154 3.6962 3.6962 3.8144 3.8144 3.8348 3.8348 3.8466 3.8466 3.9605 3.9605 4.1214 4.1214 4.1481 4.1481 4.2967 4.2967 4.3380 4.3380 4.3768 4.3768 5.0191 5.0191 5.3469 5.3469 5.4451 5.4451 5.6937 5.6937 10.6970 10.6970 10.7733 10.7733 11.0799 11.0799 11.3233 11.3233 11.4396 11.4396 11.7334 11.7334 12.1041 12.1041 12.3242 12.3242 12.5578 12.5578 12.7290 12.7290 12.8941 12.8941 12.9082 12.9084 13.0029 13.0029 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.2819 ( 9797 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5826 -19.5826 -19.5415 -19.5415 -16.4288 -16.4288 -16.3803 -16.3803 -16.2847 -16.2847 -16.2746 -16.2746 -14.1344 -14.1344 -13.9960 -13.9960 -13.8922 -13.8922 -13.7787 -13.7787 -13.6100 -13.6100 -13.5761 -13.5761 -13.0279 -13.0279 -13.0159 -13.0159 -12.9731 -12.9731 -12.9681 -12.9681 -12.8382 -12.8382 -12.8027 -12.8027 -12.6937 -12.6937 -12.5009 -12.5009 -6.2375 -6.2375 -6.1966 -6.1966 -4.3920 -4.3920 -4.3296 -4.3296 -4.3004 -4.3004 -4.1962 -4.1962 -2.2629 -2.2629 -1.9431 -1.9431 -1.9217 -1.9217 -1.7720 -1.7720 -0.6788 -0.6788 -0.5004 -0.5004 -0.4782 -0.4782 -0.3871 -0.3871 -0.2799 -0.2799 -0.2576 -0.2576 -0.1968 -0.1968 -0.1349 -0.1349 -0.0758 -0.0758 0.0628 0.0628 0.1633 0.1633 0.2425 0.2425 3.0208 3.0208 3.3379 3.3379 3.4213 3.4213 3.4579 3.4579 3.4878 3.4878 3.6371 3.6371 3.6488 3.6488 3.7160 3.7160 3.8622 3.8622 3.9236 3.9236 3.9704 3.9704 4.1204 4.1204 4.2171 4.2171 4.2917 4.2917 4.3268 4.3268 4.3562 4.3562 5.0692 5.0692 5.2287 5.2287 5.5527 5.5527 5.6662 5.6662 10.6364 10.6364 10.7483 10.7483 11.1829 11.1829 11.2486 11.2486 11.6861 11.6861 11.8409 11.8409 12.1150 12.1150 12.3102 12.3102 12.5346 12.5346 12.7163 12.7163 12.7966 12.7966 12.8325 12.8325 12.9936 12.9936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3999 0.1151 ( 9764 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5601 -19.5601 -19.5591 -19.5591 -16.4551 -16.4551 -16.4047 -16.4047 -16.2974 -16.2974 -16.2899 -16.2899 -14.1126 -14.1126 -13.9398 -13.9398 -13.7604 -13.7604 -13.6968 -13.6968 -13.4980 -13.4980 -13.4378 -13.4378 -13.2164 -13.2164 -13.1685 -13.1685 -13.0145 -13.0145 -12.9659 -12.9659 -12.8681 -12.8681 -12.8570 -12.8570 -12.7110 -12.7110 -12.5075 -12.5075 -6.2517 -6.2517 -6.1967 -6.1967 -4.3925 -4.3925 -4.3343 -4.3343 -4.3236 -4.3236 -4.1926 -4.1926 -2.1514 -2.1514 -2.1379 -2.1379 -1.8105 -1.8105 -1.6583 -1.6583 -0.8138 -0.8138 -0.5613 -0.5613 -0.4312 -0.4312 -0.3141 -0.3141 -0.3060 -0.3060 -0.1825 -0.1825 -0.0845 -0.0845 -0.0757 -0.0757 -0.0605 -0.0605 0.0215 0.0215 0.1282 0.1282 0.2155 0.2155 2.9480 2.9480 3.3048 3.3048 3.4763 3.4763 3.4866 3.4866 3.5561 3.5561 3.5726 3.5726 3.5813 3.5813 3.7678 3.7678 3.7915 3.7915 3.8367 3.8367 3.8743 3.8743 4.2323 4.2323 4.2531 4.2531 4.2913 4.2913 4.3283 4.3283 4.3705 4.3705 4.9009 4.9009 5.3505 5.3505 5.3521 5.3521 5.7602 5.7602 10.8204 10.8204 10.8708 10.8708 11.0080 11.0080 11.2631 11.2631 11.5550 11.5550 11.7287 11.7287 11.9144 11.9144 12.4566 12.4566 12.6595 12.6595 12.8120 12.8120 12.8264 12.8264 13.0657 13.0658 13.0782 13.0783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3999 0.3394 ( 9768 PWs) bands (ev): -32.5092 -32.5092 -32.4999 -32.4999 -19.5604 -19.5604 -19.5593 -19.5593 -16.4528 -16.4528 -16.4047 -16.4047 -16.3002 -16.3002 -16.2863 -16.2863 -14.1172 -14.1172 -13.9368 -13.9368 -13.7697 -13.7697 -13.7004 -13.7004 -13.5010 -13.5010 -13.4365 -13.4365 -13.1915 -13.1915 -13.1546 -13.1546 -13.0301 -13.0301 -12.9952 -12.9952 -12.8763 -12.8763 -12.8621 -12.8621 -12.6671 -12.6671 -12.5166 -12.5166 -6.2522 -6.2522 -6.2000 -6.2000 -4.3984 -4.3984 -4.3389 -4.3389 -4.3330 -4.3330 -4.1948 -4.1948 -2.1229 -2.1229 -2.0556 -2.0556 -1.8620 -1.8620 -1.7278 -1.7278 -0.6582 -0.6582 -0.4881 -0.4881 -0.4197 -0.4197 -0.3514 -0.3514 -0.2913 -0.2913 -0.2580 -0.2580 -0.1513 -0.1513 -0.0871 -0.0871 -0.0655 -0.0655 -0.0240 -0.0240 0.1004 0.1004 0.2491 0.2491 2.9917 2.9917 3.2589 3.2589 3.4115 3.4115 3.5010 3.5010 3.5299 3.5299 3.5945 3.5945 3.6953 3.6953 3.7661 3.7661 3.7838 3.7838 3.8683 3.8683 3.9208 3.9208 4.1664 4.1664 4.2310 4.2310 4.2739 4.2739 4.3376 4.3376 4.3461 4.3461 4.9313 4.9313 5.1790 5.1790 5.5321 5.5321 5.7325 5.7325 10.6051 10.6051 10.9572 10.9572 11.0801 11.0801 11.1396 11.1396 11.6609 11.6609 11.7548 11.7548 12.1653 12.1653 12.4943 12.4943 12.6596 12.6596 12.8414 12.8414 12.9231 12.9231 12.9701 12.9701 13.0368 13.0368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9782 PWs) bands (ev): -32.5078 -32.5078 -32.5012 -32.5012 -19.5774 -19.5774 -19.5345 -19.5345 -16.3965 -16.3965 -16.3647 -16.3647 -16.2715 -16.2715 -16.2693 -16.2693 -14.1629 -14.1629 -14.1034 -14.1034 -13.9406 -13.9406 -13.8161 -13.8161 -13.7683 -13.7683 -13.6500 -13.6500 -13.0727 -13.0727 -13.0288 -13.0288 -12.8841 -12.8841 -12.8557 -12.8557 -12.7817 -12.7817 -12.6592 -12.6592 -12.6242 -12.6242 -12.5771 -12.5771 -6.2014 -6.2014 -6.1848 -6.1848 -4.3238 -4.3238 -4.3100 -4.3100 -4.2302 -4.2302 -4.2140 -4.2140 -2.1360 -2.1360 -1.9518 -1.9518 -1.7780 -1.7780 -1.7534 -1.7534 -0.7131 -0.7131 -0.5531 -0.5531 -0.4969 -0.4969 -0.4358 -0.4358 -0.3435 -0.3435 -0.2551 -0.2551 -0.2253 -0.2253 -0.2046 -0.2046 -0.0554 -0.0554 0.0957 0.0957 0.1472 0.1472 0.2988 0.2988 3.0974 3.0974 3.1963 3.1963 3.3800 3.3800 3.5597 3.5597 3.6017 3.6017 3.6413 3.6413 3.6653 3.6653 3.7197 3.7197 3.8074 3.8074 3.8757 3.8757 3.8919 3.8919 3.9829 3.9829 4.0993 4.0993 4.2277 4.2277 4.3190 4.3190 4.3391 4.3391 5.1042 5.1042 5.3108 5.3108 5.3772 5.3772 5.3823 5.3823 10.9369 10.9369 11.0143 11.0143 11.1682 11.1682 11.4708 11.4708 11.5007 11.5007 11.5272 11.5272 12.0797 12.0797 12.3174 12.3174 12.5718 12.5718 12.6874 12.6874 12.7795 12.7795 12.8425 12.8425 12.9182 12.9182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2244 ( 9769 PWs) bands (ev): -32.5078 -32.5078 -32.5012 -32.5012 -19.5771 -19.5771 -19.5352 -19.5352 -16.3957 -16.3957 -16.3620 -16.3620 -16.2729 -16.2729 -16.2696 -16.2696 -14.1676 -14.1676 -14.1023 -14.1023 -13.9450 -13.9450 -13.8127 -13.8127 -13.7669 -13.7669 -13.6488 -13.6488 -13.0804 -13.0804 -13.0147 -13.0147 -12.9120 -12.9120 -12.8333 -12.8333 -12.7700 -12.7700 -12.6552 -12.6552 -12.6320 -12.6320 -12.5849 -12.5849 -6.2026 -6.2026 -6.1844 -6.1844 -4.3298 -4.3298 -4.3091 -4.3091 -4.2288 -4.2288 -4.2129 -4.2129 -2.1624 -2.1624 -1.9262 -1.9262 -1.7827 -1.7827 -1.7609 -1.7609 -0.6723 -0.6723 -0.5407 -0.5407 -0.4871 -0.4871 -0.4588 -0.4588 -0.4027 -0.4027 -0.3057 -0.3057 -0.2148 -0.2148 -0.1474 -0.1474 -0.0062 -0.0062 0.0812 0.0812 0.1684 0.1684 0.2608 0.2608 3.0834 3.0834 3.3350 3.3350 3.4111 3.4111 3.5109 3.5109 3.6018 3.6018 3.6247 3.6247 3.6773 3.6773 3.6949 3.6949 3.7820 3.7820 3.8107 3.8107 3.9566 3.9566 4.0341 4.0341 4.0752 4.0752 4.1933 4.1933 4.2740 4.2740 4.3406 4.3406 5.1392 5.1392 5.2518 5.2518 5.3842 5.3842 5.4018 5.4018 10.8296 10.8296 10.9992 10.9992 11.2490 11.2490 11.3989 11.3989 11.7397 11.7397 11.8466 11.8466 12.0964 12.0964 12.3382 12.3382 12.4768 12.4768 12.7046 12.7046 12.7812 12.7812 12.8005 12.8005 12.8932 12.8933 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2000-0.0575 ( 9788 PWs) bands (ev): -32.5078 -32.5078 -32.5012 -32.5012 -19.5688 -19.5688 -19.5384 -19.5384 -16.4209 -16.4209 -16.3925 -16.3925 -16.2902 -16.2902 -16.2773 -16.2773 -14.0985 -14.0985 -14.0307 -14.0307 -13.8879 -13.8879 -13.7527 -13.7527 -13.7125 -13.7125 -13.6217 -13.6217 -13.0772 -13.0772 -13.0163 -13.0163 -12.9715 -12.9715 -12.9361 -12.9361 -12.7892 -12.7892 -12.7226 -12.7226 -12.6614 -12.6614 -12.5912 -12.5912 -6.2196 -6.2196 -6.1851 -6.1851 -4.3493 -4.3493 -4.2950 -4.2950 -4.2712 -4.2712 -4.2140 -4.2140 -2.0688 -2.0688 -1.9055 -1.9055 -1.7656 -1.7656 -1.7107 -1.7107 -0.7007 -0.7007 -0.5868 -0.5868 -0.4879 -0.4879 -0.4125 -0.4125 -0.3368 -0.3368 -0.2509 -0.2509 -0.2139 -0.2139 -0.1220 -0.1220 -0.0441 -0.0441 0.0417 0.0417 0.2065 0.2065 0.2144 0.2144 3.0362 3.0362 3.2201 3.2201 3.4070 3.4070 3.4228 3.4228 3.5461 3.5461 3.5985 3.5985 3.6868 3.6868 3.7675 3.7675 3.8337 3.8337 3.8919 3.8919 3.9497 3.9497 3.9650 3.9650 4.0990 4.0990 4.1874 4.1874 4.3217 4.3217 4.3689 4.3689 5.0426 5.0426 5.1509 5.1509 5.2947 5.2947 5.5298 5.5298 10.8713 10.8713 11.0778 11.0778 11.0978 11.0978 11.4565 11.4565 11.5857 11.5857 11.7062 11.7062 12.0931 12.0931 12.3769 12.3769 12.6168 12.6168 12.7366 12.7366 12.8549 12.8549 12.9431 12.9432 12.9602 12.9602 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2000 0.1668 ( 9776 PWs) bands (ev): -32.5078 -32.5078 -32.5012 -32.5012 -19.5688 -19.5688 -19.5387 -19.5387 -16.4209 -16.4209 -16.3880 -16.3880 -16.2886 -16.2886 -16.2816 -16.2816 -14.1007 -14.1007 -14.0335 -14.0335 -13.8915 -13.8915 -13.7500 -13.7500 -13.7110 -13.7110 -13.6211 -13.6211 -13.0763 -13.0763 -13.0086 -13.0086 -12.9727 -12.9727 -12.9356 -12.9356 -12.7854 -12.7854 -12.7337 -12.7337 -12.6512 -12.6512 -12.5995 -12.5995 -6.2191 -6.2191 -6.1866 -6.1866 -4.3545 -4.3545 -4.2958 -4.2958 -4.2695 -4.2695 -4.2139 -4.2139 -2.0867 -2.0867 -1.8896 -1.8896 -1.7647 -1.7647 -1.7126 -1.7126 -0.6312 -0.6312 -0.5754 -0.5754 -0.4570 -0.4570 -0.4349 -0.4349 -0.3643 -0.3643 -0.2908 -0.2908 -0.2381 -0.2381 -0.1560 -0.1560 -0.0338 -0.0338 0.0863 0.0863 0.1682 0.1682 0.2402 0.2402 3.0207 3.0207 3.2585 3.2585 3.3891 3.3891 3.4611 3.4611 3.5610 3.5610 3.6312 3.6312 3.6795 3.6795 3.7520 3.7520 3.8369 3.8369 3.8805 3.8805 3.9188 3.9188 3.9926 3.9926 4.0362 4.0362 4.1790 4.1790 4.3415 4.3415 4.3691 4.3691 5.0151 5.0151 5.2265 5.2265 5.2597 5.2597 5.5191 5.5191 10.8568 10.8568 10.9986 10.9986 11.2299 11.2299 11.3519 11.3519 11.5855 11.5855 11.7937 11.7937 12.1875 12.1875 12.3904 12.3904 12.5880 12.5880 12.7504 12.7504 12.8485 12.8485 12.9114 12.9114 13.0184 13.0184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2000-0.2819 ( 9790 PWs) bands (ev): -32.5078 -32.5078 -32.5012 -32.5012 -19.5684 -19.5684 -19.5391 -19.5391 -16.4203 -16.4203 -16.3897 -16.3897 -16.2897 -16.2897 -16.2795 -16.2795 -14.1030 -14.1030 -14.0308 -14.0308 -13.8903 -13.8903 -13.7511 -13.7511 -13.7099 -13.7099 -13.6226 -13.6226 -13.0554 -13.0554 -13.0384 -13.0384 -12.9823 -12.9823 -12.9217 -12.9217 -12.7855 -12.7855 -12.7143 -12.7143 -12.6648 -12.6648 -12.6008 -12.6008 -6.2201 -6.2201 -6.1854 -6.1854 -4.3533 -4.3533 -4.2964 -4.2964 -4.2696 -4.2696 -4.2137 -4.2137 -2.0845 -2.0845 -1.8958 -1.8958 -1.7631 -1.7631 -1.7169 -1.7169 -0.6626 -0.6626 -0.5619 -0.5619 -0.4582 -0.4582 -0.4291 -0.4291 -0.3952 -0.3952 -0.2599 -0.2599 -0.2054 -0.2054 -0.1774 -0.1774 -0.0777 -0.0777 0.1194 0.1194 0.1827 0.1827 0.2516 0.2516 3.0304 3.0304 3.3212 3.3212 3.3824 3.3824 3.4970 3.4970 3.5257 3.5257 3.5680 3.5680 3.6382 3.6382 3.7292 3.7292 3.7811 3.7811 3.9395 3.9395 3.9724 3.9724 4.0324 4.0324 4.0768 4.0768 4.1320 4.1320 4.3248 4.3248 4.3487 4.3487 4.9973 4.9973 5.1771 5.1771 5.3627 5.3627 5.4840 5.4840 10.8860 10.8860 10.9292 10.9292 11.1691 11.1691 11.3814 11.3814 11.8280 11.8280 12.0383 12.0383 12.1495 12.1495 12.3284 12.3284 12.5531 12.5531 12.6718 12.6718 12.7745 12.7745 12.8901 12.8901 12.9696 12.9696 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3999 0.1151 ( 9776 PWs) bands (ev): -32.5077 -32.5077 -32.5012 -32.5012 -19.5516 -19.5516 -19.5508 -19.5508 -16.4442 -16.4442 -16.4187 -16.4187 -16.3058 -16.3058 -16.2884 -16.2884 -14.0627 -14.0627 -13.9884 -13.9884 -13.8416 -13.8416 -13.7002 -13.7002 -13.5026 -13.5026 -13.4448 -13.4448 -13.2524 -13.2524 -13.1873 -13.1873 -13.0178 -13.0178 -13.0035 -13.0035 -12.8010 -12.8010 -12.7278 -12.7278 -12.6878 -12.6878 -12.5983 -12.5983 -6.2336 -6.2336 -6.1902 -6.1902 -4.3680 -4.3680 -4.3136 -4.3136 -4.2798 -4.2798 -4.2168 -4.2168 -1.9743 -1.9743 -1.9033 -1.9033 -1.7347 -1.7347 -1.6796 -1.6796 -0.6790 -0.6790 -0.6641 -0.6641 -0.4747 -0.4747 -0.3520 -0.3520 -0.3161 -0.3161 -0.2171 -0.2171 -0.1865 -0.1865 -0.1049 -0.1049 -0.0390 -0.0390 0.0727 0.0727 0.1468 0.1468 0.1921 0.1921 2.9859 2.9859 3.1887 3.1887 3.3340 3.3340 3.4050 3.4050 3.5558 3.5558 3.5667 3.5667 3.6110 3.6110 3.8276 3.8276 3.8908 3.8908 3.9150 3.9150 3.9364 3.9364 3.9721 3.9721 4.0817 4.0817 4.1680 4.1680 4.3213 4.3213 4.4308 4.4308 4.9444 4.9444 5.1602 5.1602 5.1759 5.1759 5.5767 5.5767 10.8615 10.8615 10.9483 10.9483 11.1845 11.1845 11.3867 11.3867 11.7178 11.7178 11.8820 11.8820 11.9829 11.9829 12.5137 12.5137 12.7847 12.7847 12.8184 12.8184 12.9359 12.9359 12.9700 12.9700 13.1691 13.1691 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3999 0.3394 ( 9759 PWs) bands (ev): -32.5077 -32.5077 -32.5012 -32.5012 -19.5518 -19.5518 -19.5510 -19.5510 -16.4444 -16.4444 -16.4143 -16.4143 -16.3039 -16.3039 -16.2927 -16.2927 -14.0636 -14.0636 -13.9916 -13.9916 -13.8454 -13.8454 -13.6994 -13.6994 -13.5043 -13.5043 -13.4417 -13.4417 -13.2410 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3.9761 3.9761 3.9761 3.9761 4.0378 4.0378 4.0378 4.0378 4.3333 4.3333 4.3333 4.3333 5.0630 5.0630 5.0630 5.0630 5.3181 5.3181 5.3181 5.3181 10.9648 10.9648 10.9648 10.9648 11.5320 11.5320 11.5320 11.5320 11.8083 11.8083 11.8083 11.8083 12.3185 12.3185 12.3186 12.3186 12.6571 12.6571 12.6571 12.6571 12.7627 12.7627 12.7628 12.7628 12.9336 12.9336 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 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12.4800 12.4863 12.4863 12.6713 12.6713 12.6806 12.6806 12.8805 12.8806 12.8918 12.8918 12.9718 12.9719 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 1.0000 1.0000 1.0000 1.0000 1.0000 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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3.1678 3.1751 3.1751 3.2665 3.2665 3.2706 3.2706 3.5555 3.5555 3.5558 3.5558 3.7071 3.7071 3.7108 3.7108 3.7430 3.7430 3.7505 3.7505 3.9664 3.9664 3.9896 3.9896 4.0775 4.0775 4.0849 4.0849 4.3685 4.3685 4.3745 4.3745 5.0615 5.0615 5.0624 5.0624 5.2361 5.2361 5.2390 5.2390 11.0266 11.0266 11.0312 11.0312 11.4161 11.4161 11.4227 11.4227 11.7460 11.7460 11.7540 11.7540 12.3257 12.3257 12.3352 12.3352 12.6424 12.6425 12.6477 12.6477 12.9200 12.9200 12.9245 12.9245 13.0465 13.0468 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 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bands (ev): -32.5044 -32.5044 -32.5044 -32.5044 -19.5427 -19.5427 -19.5427 -19.5427 -16.4474 -16.4474 -16.4474 -16.4474 -16.2829 -16.2829 -16.2829 -16.2829 -14.0941 -14.0941 -14.0941 -14.0941 -13.7482 -13.7482 -13.7482 -13.7482 -13.4773 -13.4773 -13.4773 -13.4773 -13.1633 -13.1633 -13.1633 -13.1633 -13.0132 -13.0132 -13.0132 -13.0132 -12.8732 -12.8732 -12.8732 -12.8732 -12.5734 -12.5734 -12.5734 -12.5734 -6.1995 -6.1995 -6.1995 -6.1995 -4.3262 -4.3262 -4.3262 -4.3262 -4.2217 -4.2217 -4.2217 -4.2217 -1.8655 -1.8655 -1.8655 -1.8655 -1.4849 -1.4849 -1.4849 -1.4849 -0.7676 -0.7676 -0.7676 -0.7676 -0.4581 -0.4581 -0.4581 -0.4581 -0.2273 -0.2273 -0.2273 -0.2273 -0.1312 -0.1312 -0.1312 -0.1312 -0.0496 -0.0496 -0.0496 -0.0496 0.1937 0.1937 0.1937 0.1937 3.0252 3.0252 3.0252 3.0252 3.3207 3.3207 3.3207 3.3207 3.4959 3.4959 3.4959 3.4959 3.6650 3.6650 3.6650 3.6650 3.7168 3.7168 3.7168 3.7168 4.0975 4.0975 4.0975 4.0975 4.1258 4.1258 4.1258 4.1258 4.3837 4.3837 4.3837 4.3837 4.9835 4.9835 4.9835 4.9835 5.2307 5.2307 5.2307 5.2307 10.8563 10.8563 10.8563 10.8563 11.5024 11.5024 11.5024 11.5024 11.8807 11.8807 11.8807 11.8807 12.5289 12.5289 12.5289 12.5289 12.6577 12.6577 12.6577 12.6577 12.9179 12.9179 12.9180 12.9180 13.1985 13.1985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3999 0.3394 ( 9776 PWs) bands (ev): -32.5044 -32.5044 -32.5044 -32.5044 -19.5429 -19.5429 -19.5429 -19.5429 -16.4346 -16.4346 -16.4346 -16.4346 -16.2978 -16.2978 -16.2978 -16.2978 -14.0856 -14.0856 -14.0848 -14.0848 -13.7378 -13.7378 -13.7363 -13.7363 -13.4746 -13.4746 -13.4739 -13.4739 -13.1843 -13.1843 -13.1836 -13.1836 -13.0343 -13.0343 -13.0323 -13.0323 -12.8751 -12.8751 -12.8748 -12.8748 -12.5523 -12.5523 -12.5514 -12.5514 -6.1999 -6.1999 -6.1997 -6.1997 -4.3309 -4.3309 -4.3294 -4.3294 -4.2190 -4.2190 -4.2180 -4.2180 -1.8195 -1.8195 -1.8186 -1.8186 -1.5341 -1.5341 -1.5336 -1.5336 -0.7079 -0.7079 -0.7076 -0.7076 -0.5256 -0.5256 -0.5249 -0.5249 -0.3127 -0.3127 -0.3114 -0.3114 -0.1376 -0.1376 -0.1365 -0.1365 -0.0092 -0.0092 -0.0080 -0.0080 0.2548 0.2548 0.2585 0.2585 3.0508 3.0508 3.0511 3.0511 3.2847 3.2847 3.2850 3.2850 3.5664 3.5664 3.5674 3.5674 3.6569 3.6569 3.6578 3.6578 3.7233 3.7233 3.7257 3.7257 3.9756 3.9756 3.9886 3.9886 4.1495 4.1495 4.1507 4.1507 4.4055 4.4055 4.4120 4.4120 5.0243 5.0243 5.0260 5.0260 5.1945 5.1945 5.1965 5.1965 11.0033 11.0033 11.0039 11.0039 11.3452 11.3452 11.3532 11.3532 11.7444 11.7444 11.7566 11.7566 12.4380 12.4380 12.4487 12.4487 12.6985 12.6986 12.7005 12.7005 12.8499 12.8499 12.8518 12.8518 13.2408 13.2410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5426 ev ! total energy = -715.93051282 Ry Harris-Foulkes estimate = -715.93051283 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -259.31876017 Ry hartree contribution = 196.80088534 Ry xc contribution = -174.10058228 Ry ewald contribution = -479.31205572 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file BaCaxCO3x2.save init_run : 4.84s CPU 5.07s WALL ( 1 calls) electrons : 295.75s CPU 299.01s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 4.30s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 261.52s CPU 264.25s WALL ( 19 calls) sum_band : 31.45s CPU 31.89s WALL ( 19 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.14s CPU 0.16s WALL ( 20 calls) newd : 2.46s CPU 2.52s WALL ( 20 calls) mix_rho : 0.15s CPU 0.14s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.35s WALL ( 819 calls) cegterg : 257.18s CPU 259.68s WALL ( 399 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.11s WALL ( 399 calls) addusdens : 1.81s CPU 1.82s WALL ( 19 calls) Called by *egterg: h_psi : 129.96s CPU 132.10s WALL ( 1821 calls) s_psi : 13.18s CPU 13.25s WALL ( 1821 calls) g_psi : 0.22s CPU 0.17s WALL ( 1401 calls) cdiaghg : 89.53s CPU 89.86s WALL ( 1800 calls) cegterg:over : 11.64s CPU 11.65s WALL ( 1401 calls) cegterg:upda : 7.40s CPU 7.35s WALL ( 1401 calls) cegterg:last : 2.85s CPU 2.87s WALL ( 402 calls) cdiaghg:chol : 3.98s CPU 3.99s WALL ( 1800 calls) cdiaghg:inve : 3.11s CPU 3.15s WALL ( 1800 calls) cdiaghg:para : 6.63s CPU 6.70s WALL ( 3600 calls) Called by h_psi: h_psi:vloc : 104.54s CPU 106.48s WALL ( 1821 calls) h_psi:vnl : 25.14s CPU 25.34s WALL ( 1821 calls) add_vuspsi : 12.32s CPU 12.30s WALL ( 1821 calls) General routines calbec : 17.56s CPU 17.85s WALL ( 2220 calls) fft : 0.47s CPU 0.48s WALL ( 604 calls) ffts : 0.07s CPU 0.07s WALL ( 156 calls) fftw : 119.61s CPU 121.67s WALL ( 774640 calls) interpolate : 0.22s CPU 0.22s WALL ( 156 calls) Parallel routines fft_scatter : 85.20s CPU 86.99s WALL ( 775400 calls) PWSCF : 5m11.80s CPU 5m19.06s WALL This run was terminated on: 4:29:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=