Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:10 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 38 11 3570 2640 405 Max 48 39 12 3580 2661 413 Sum 1697 1393 397 128627 95397 14675 bravais-lattice index = 14 lattice parameter (alat) = 9.9437 a.u. unit-cell volume = 1288.0001 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 67.0000 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)= 9.943738 celldm(2)= 0.661726 celldm(3)= 1.982516 celldm(4)= 0.053730 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 0.661726 0.000000 ) a(3) = ( 0.000000 0.106521 1.979652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.511200 -0.081315 ) b(3) = ( 0.000000 0.000000 0.505139 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 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) Na 9.00 22.98980 Na( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0532605 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9898262 ) 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 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0532605 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9898262 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1683797), wk = 0.0277778 k( 3) = ( 0.0000000 0.2518667 -0.0135524), wk = 0.0277778 k( 4) = ( 0.0000000 0.2518667 0.1548273), wk = 0.0277778 k( 5) = ( 0.0000000 0.2518667 -0.1819322), wk = 0.0277778 k( 6) = ( 0.0000000 0.5037335 -0.0271049), wk = 0.0277778 k( 7) = ( 0.0000000 0.5037335 0.1412748), wk = 0.0277778 k( 8) = ( 0.0000000 0.5037335 -0.1954846), wk = 0.0277778 k( 9) = ( 0.0000000 -0.7556002 0.0406573), wk = 0.0138889 k( 10) = ( 0.0000000 -0.7556002 0.2090371), wk = 0.0277778 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.2500000 -0.0000000 0.1683797), wk = 0.0555556 k( 13) = ( 0.2500000 0.2518667 -0.0135524), wk = 0.0555556 k( 14) = ( 0.2500000 0.2518667 0.1548273), wk = 0.0555556 k( 15) = ( 0.2500000 0.2518667 -0.1819322), wk = 0.0555556 k( 16) = ( 0.2500000 0.5037335 -0.0271049), wk = 0.0555556 k( 17) = ( 0.2500000 0.5037335 0.1412748), wk = 0.0555556 k( 18) = ( 0.2500000 0.5037335 -0.1954846), wk = 0.0555556 k( 19) = ( 0.2500000 -0.7556002 0.0406573), wk = 0.0277778 k( 20) = ( 0.2500000 -0.7556002 0.2090371), wk = 0.0555556 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 22) = ( -0.5000000 0.0000000 0.1683797), wk = 0.0277778 k( 23) = ( -0.5000000 0.2518667 -0.0135524), wk = 0.0277778 k( 24) = ( -0.5000000 0.2518667 0.1548273), wk = 0.0277778 k( 25) = ( -0.5000000 0.2518667 -0.1819322), wk = 0.0277778 k( 26) = ( -0.5000000 0.5037335 -0.0271049), wk = 0.0277778 k( 27) = ( -0.5000000 0.5037335 0.1412748), wk = 0.0277778 k( 28) = ( -0.5000000 0.5037335 -0.1954846), wk = 0.0277778 k( 29) = ( -0.5000000 -0.7556002 0.0406573), wk = 0.0138889 k( 30) = ( -0.5000000 -0.7556002 0.2090371), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0555556 k( 14) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0555556 k( 15) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 18) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0555556 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 22) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 23) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0277778 k( 24) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0277778 k( 25) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0277778 k( 26) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0277778 k( 27) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0277778 k( 28) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0277778 k( 29) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 128627 G-vectors FFT dimensions: ( 60, 40, 120) Smooth grid: 95397 G-vectors FFT dimensions: ( 54, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 690, 120) NL pseudopotentials 1.18 Mb ( 345, 224) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3580) G-vector shells 0.03 Mb ( 3524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 690, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.82 Mb ( 224, 2, 120) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 99.97466, renormalised to 100.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 24.1 secs total energy = -697.62613742 Ry Harris-Foulkes estimate = -699.43279356 Ry estimated scf accuracy < 2.51028281 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 4.2 total cpu time spent up to now is 44.2 secs total energy = -697.84658437 Ry Harris-Foulkes estimate = -700.01758159 Ry estimated scf accuracy < 5.11392582 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 4.1 total cpu time spent up to now is 59.9 secs total energy = -698.73359460 Ry Harris-Foulkes estimate = -698.77000781 Ry estimated scf accuracy < 0.07595912 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.8 total cpu time spent up to now is 81.7 secs total energy = -698.83936058 Ry Harris-Foulkes estimate = -698.84889783 Ry estimated scf accuracy < 0.02506408 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.5 total cpu time spent up to now is 93.7 secs total energy = -698.84034385 Ry Harris-Foulkes estimate = -698.84269645 Ry estimated scf accuracy < 0.00715346 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 4.0 total cpu time spent up to now is 111.1 secs total energy = -698.84291022 Ry Harris-Foulkes estimate = -698.84296088 Ry estimated scf accuracy < 0.00015472 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 3.8 total cpu time spent up to now is 128.7 secs total energy = -698.84296216 Ry Harris-Foulkes estimate = -698.84296164 Ry estimated scf accuracy < 0.00001112 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.3 total cpu time spent up to now is 145.4 secs total energy = -698.84296414 Ry Harris-Foulkes estimate = -698.84296618 Ry estimated scf accuracy < 0.00000511 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 156.1 secs total energy = -698.84296466 Ry Harris-Foulkes estimate = -698.84296475 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 4.0 total cpu time spent up to now is 177.8 secs total energy = -698.84296516 Ry Harris-Foulkes estimate = -698.84296533 Ry estimated scf accuracy < 0.00000068 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 189.1 secs total energy = -698.84296505 Ry Harris-Foulkes estimate = -698.84296518 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.1 total cpu time spent up to now is 206.3 secs total energy = -698.84296516 Ry Harris-Foulkes estimate = -698.84296521 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 total cpu time spent up to now is 217.2 secs total energy = -698.84296515 Ry Harris-Foulkes estimate = -698.84296516 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 233.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11961 PWs) bands (ev): -46.2884 -46.2884 -46.2872 -46.2872 -46.2860 -46.2860 -46.2849 -46.2849 -18.4965 -18.4965 -18.3902 -18.3902 -18.3832 -18.3832 -18.3532 -18.3532 -18.2972 -18.2972 -18.2308 -18.2308 -18.2170 -18.2170 -18.2070 -18.2070 -18.1883 -18.1883 -18.1706 -18.1706 -18.1659 -18.1659 -18.1560 -18.1560 -18.0955 -18.0955 -17.8349 -17.8349 -17.1871 -17.1871 -17.1387 -17.1387 -15.7053 -15.7053 -15.6894 -15.6894 -15.2242 -15.2242 -15.1788 -15.1788 -8.2161 -8.2161 -8.0910 -8.0910 -4.2393 -4.2393 -4.1201 -4.1201 -3.6955 -3.6955 -3.5896 -3.5896 -2.9526 -2.9526 -2.7811 -2.7811 -2.1356 -2.1356 -1.9903 -1.9903 -1.9721 -1.9721 -1.8393 -1.8393 -1.0353 -1.0353 -0.8858 -0.8858 0.5996 0.5996 0.7301 0.7301 1.0256 1.0256 1.1808 1.1808 1.2423 1.2423 1.3208 1.3208 1.5865 1.5865 1.7269 1.7269 1.7359 1.7359 1.9416 1.9416 2.1814 2.1814 2.3267 2.3267 5.1241 5.1241 5.2748 5.2748 8.2889 8.2889 8.6776 8.6776 8.7854 8.7854 9.3851 9.3851 9.6870 9.6870 11.6094 11.6094 12.3878 12.3878 12.5962 12.5962 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 0.1684 ( 11946 PWs) bands (ev): -46.2881 -46.2881 -46.2876 -46.2876 -46.2856 -46.2856 -46.2851 -46.2851 -18.4705 -18.4705 -18.4139 -18.4139 -18.3782 -18.3782 -18.3668 -18.3668 -18.2932 -18.2932 -18.2728 -18.2728 -18.2149 -18.2149 -18.2133 -18.2133 -18.1810 -18.1810 -18.1766 -18.1766 -18.1616 -18.1616 -18.1541 -18.1541 -18.0065 -18.0065 -17.8866 -17.8866 -17.1730 -17.1730 -17.1491 -17.1491 -15.7013 -15.7013 -15.6933 -15.6933 -15.2128 -15.2128 -15.1901 -15.1901 -8.1858 -8.1858 -8.1232 -8.1232 -4.2054 -4.2054 -4.1458 -4.1458 -3.6716 -3.6716 -3.6187 -3.6187 -2.9124 -2.9124 -2.8265 -2.8265 -2.1317 -2.1317 -2.0598 -2.0598 -1.9065 -1.9065 -1.8389 -1.8389 -0.9980 -0.9980 -0.9229 -0.9229 0.6449 0.6449 0.7243 0.7243 0.9813 0.9813 1.0663 1.0663 1.3221 1.3221 1.3666 1.3666 1.5944 1.5944 1.6807 1.6807 1.8063 1.8063 1.9202 1.9202 2.2088 2.2088 2.2877 2.2877 5.1608 5.1608 5.2360 5.2360 8.3692 8.3692 8.5752 8.5752 8.8246 8.8246 8.9922 8.9922 10.4159 10.4159 11.3774 11.3774 12.0525 12.0525 12.5500 12.5500 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 0.2519-0.0136 ( 11933 PWs) bands (ev): -46.2877 -46.2877 -46.2868 -46.2868 -46.2855 -46.2855 -46.2846 -46.2846 -18.4991 -18.4991 -18.3978 -18.3978 -18.3885 -18.3885 -18.3706 -18.3706 -18.3031 -18.3031 -18.2565 -18.2565 -18.2347 -18.2347 -18.2100 -18.2100 -18.1941 -18.1941 -18.1807 -18.1807 -18.1745 -18.1745 -18.1574 -18.1574 -17.9744 -17.9744 -17.7954 -17.7954 -17.1516 -17.1516 -17.1260 -17.1260 -15.7034 -15.7034 -15.6853 -15.6853 -15.2285 -15.2285 -15.1862 -15.1862 -8.1966 -8.1966 -8.1018 -8.1018 -4.2217 -4.2217 -4.1556 -4.1556 -3.6343 -3.6343 -3.5395 -3.5395 -2.9424 -2.9424 -2.8653 -2.8653 -2.4221 -2.4221 -2.3306 -2.3306 -2.0763 -2.0763 -1.9837 -1.9837 -1.0014 -1.0014 -0.8488 -0.8488 0.6241 0.6241 0.6625 0.6625 0.9354 0.9354 0.9428 0.9428 1.2666 1.2666 1.3575 1.3575 1.6428 1.6428 1.6473 1.6473 1.6957 1.6957 1.8616 1.8616 2.2054 2.2054 2.2938 2.2938 5.1479 5.1479 5.3160 5.3160 8.7459 8.7459 8.7936 8.7936 8.8245 8.8245 9.5191 9.5191 10.3086 10.3086 11.9699 11.9699 12.4344 12.4344 12.6733 12.6733 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 0.2519 0.1548 ( 11908 PWs) bands (ev): -46.2876 -46.2876 -46.2870 -46.2870 -46.2853 -46.2853 -46.2847 -46.2847 -18.4891 -18.4891 -18.4156 -18.4156 -18.3862 -18.3862 -18.3708 -18.3708 -18.2994 -18.2994 -18.2645 -18.2645 -18.2336 -18.2336 -18.2070 -18.2070 -18.1935 -18.1935 -18.1826 -18.1826 -18.1735 -18.1735 -18.1576 -18.1576 -17.9478 -17.9478 -17.8165 -17.8165 -17.1592 -17.1592 -17.1173 -17.1173 -15.6973 -15.6973 -15.6912 -15.6912 -15.2206 -15.2206 -15.1942 -15.1942 -8.1927 -8.1927 -8.1060 -8.1060 -4.2369 -4.2369 -4.1363 -4.1363 -3.6132 -3.6132 -3.5613 -3.5613 -2.9618 -2.9618 -2.8280 -2.8280 -2.4694 -2.4694 -2.3437 -2.3437 -2.0539 -2.0539 -1.9629 -1.9629 -0.9886 -0.9886 -0.8683 -0.8683 0.5737 0.5737 0.7488 0.7488 0.8735 0.8735 1.0727 1.0727 1.1645 1.1645 1.4169 1.4169 1.4886 1.4886 1.6507 1.6507 1.7087 1.7087 1.9461 1.9461 2.1840 2.1840 2.3123 2.3123 5.1930 5.1930 5.2691 5.2691 8.7463 8.7463 8.7974 8.7974 8.9659 8.9659 9.1273 9.1273 11.1107 11.1107 11.4058 11.4058 12.1465 12.1465 12.7265 12.7265 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 0.2519-0.1819 ( 11929 PWs) bands (ev): -46.2875 -46.2875 -46.2872 -46.2872 -46.2851 -46.2851 -46.2848 -46.2848 -18.4690 -18.4690 -18.4335 -18.4335 -18.3894 -18.3894 -18.3716 -18.3716 -18.3052 -18.3052 -18.2688 -18.2688 -18.2362 -18.2362 -18.2059 -18.2059 -18.1896 -18.1896 -18.1815 -18.1815 -18.1735 -18.1735 -18.1585 -18.1585 -17.9014 -17.9014 -17.8555 -17.8555 -17.1458 -17.1458 -17.1292 -17.1292 -15.7003 -15.7003 -15.6883 -15.6883 -15.2153 -15.2153 -15.1994 -15.1994 -8.1539 -8.1539 -8.1459 -8.1459 -4.2013 -4.2013 -4.1665 -4.1665 -3.6122 -3.6122 -3.5688 -3.5688 -2.9210 -2.9210 -2.8683 -2.8683 -2.4315 -2.4315 -2.4009 -2.4009 -2.0010 -2.0010 -1.9980 -1.9980 -0.9440 -0.9440 -0.9109 -0.9109 0.6043 0.6043 0.7418 0.7418 0.8461 0.8461 1.0320 1.0320 1.1977 1.1977 1.3651 1.3651 1.5485 1.5485 1.6368 1.6368 1.7754 1.7754 1.9007 1.9007 2.2258 2.2258 2.2670 2.2670 5.1856 5.1856 5.2775 5.2775 8.7288 8.7288 8.7649 8.7649 8.7819 8.7819 9.5925 9.5925 10.4288 10.4288 11.9150 11.9150 12.5639 12.5639 12.5924 12.5924 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 0.5037-0.0271 ( 11913 PWs) bands (ev): -46.2865 -46.2865 -46.2859 -46.2859 -46.2845 -46.2845 -46.2839 -46.2839 -18.5031 -18.5031 -18.4560 -18.4560 -18.4108 -18.4108 -18.3817 -18.3817 -18.3002 -18.3002 -18.2652 -18.2652 -18.2426 -18.2426 -18.2196 -18.2196 -18.1984 -18.1984 -18.1828 -18.1828 -18.1732 -18.1732 -18.1618 -18.1618 -17.8098 -17.8098 -17.7148 -17.7148 -17.1082 -17.1082 -17.0871 -17.0871 -15.7005 -15.7005 -15.6772 -15.6772 -15.2369 -15.2369 -15.2020 -15.2020 -8.1615 -8.1615 -8.1291 -8.1291 -4.2272 -4.2272 -4.1782 -4.1782 -3.5140 -3.5140 -3.4380 -3.4380 -3.2081 -3.2081 -2.9935 -2.9935 -2.9295 -2.9295 -2.8555 -2.8555 -1.9934 -1.9934 -1.9882 -1.9882 -1.1275 -1.1275 -0.9676 -0.9676 0.5270 0.5270 0.5712 0.5712 0.7339 0.7339 0.7632 0.7632 1.1047 1.1047 1.3583 1.3583 1.5350 1.5350 1.6060 1.6060 1.6958 1.6958 1.8236 1.8236 2.2301 2.2301 2.2637 2.2637 5.0879 5.0879 5.3110 5.3110 8.8175 8.8175 8.9409 8.9409 9.9467 9.9467 10.2355 10.2355 11.4321 11.4321 12.4111 12.4111 12.5633 12.5633 12.7199 12.7200 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 0.5037 0.1413 ( 11890 PWs) bands (ev): -46.2864 -46.2864 -46.2859 -46.2859 -46.2844 -46.2844 -46.2839 -46.2839 -18.5067 -18.5067 -18.4598 -18.4598 -18.3956 -18.3956 -18.3896 -18.3896 -18.2946 -18.2946 -18.2691 -18.2691 -18.2388 -18.2388 -18.2274 -18.2274 -18.1951 -18.1951 -18.1807 -18.1807 -18.1749 -18.1749 -18.1615 -18.1615 -17.8063 -17.8063 -17.7206 -17.7206 -17.1072 -17.1072 -17.0873 -17.0873 -15.6928 -15.6928 -15.6844 -15.6844 -15.2311 -15.2311 -15.2080 -15.2080 -8.1736 -8.1736 -8.1171 -8.1171 -4.2219 -4.2219 -4.1782 -4.1782 -3.4823 -3.4823 -3.4697 -3.4697 -3.1911 -3.1911 -3.0073 -3.0073 -2.9731 -2.9731 -2.8423 -2.8423 -2.0062 -2.0062 -1.9435 -1.9435 -1.1024 -1.1024 -1.0068 -1.0068 0.5079 0.5079 0.6122 0.6122 0.6982 0.6982 0.8080 0.8080 1.1155 1.1155 1.3310 1.3310 1.5202 1.5202 1.5868 1.5868 1.6972 1.6972 1.8386 1.8386 2.2191 2.2191 2.2785 2.2785 5.1487 5.1487 5.2524 5.2524 8.8701 8.8701 8.8945 8.8945 9.8537 9.8537 10.3072 10.3072 11.7400 11.7400 12.0623 12.0623 12.4296 12.4296 12.7697 12.7697 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 0.5037-0.1955 ( 11898 PWs) bands (ev): -46.2863 -46.2863 -46.2862 -46.2862 -46.2842 -46.2842 -46.2841 -46.2841 -18.4906 -18.4906 -18.4679 -18.4679 -18.4149 -18.4149 -18.3813 -18.3813 -18.2979 -18.2979 -18.2665 -18.2665 -18.2452 -18.2452 -18.2182 -18.2182 -18.1991 -18.1991 -18.1811 -18.1811 -18.1731 -18.1731 -18.1620 -18.1620 -17.7677 -17.7677 -17.7551 -17.7551 -17.1179 -17.1179 -17.0768 -17.0768 -15.6962 -15.6962 -15.6812 -15.6812 -15.2254 -15.2254 -15.2136 -15.2136 -8.1575 -8.1575 -8.1334 -8.1334 -4.2444 -4.2444 -4.1506 -4.1506 -3.5183 -3.5183 -3.4547 -3.4547 -3.1217 -3.1217 -3.0734 -3.0734 -2.9220 -2.9220 -2.8840 -2.8840 -2.0058 -2.0058 -1.9422 -1.9422 -1.0859 -1.0859 -1.0205 -1.0205 0.5016 0.5016 0.6602 0.6602 0.6846 0.6846 0.7604 0.7604 1.2301 1.2301 1.2745 1.2745 1.4258 1.4258 1.5953 1.5953 1.6683 1.6683 1.9206 1.9206 2.1980 2.1980 2.2947 2.2947 5.1414 5.1414 5.2605 5.2605 8.8268 8.8268 8.9262 8.9262 9.7697 9.7697 10.6768 10.6768 11.0756 11.0756 12.4071 12.4071 12.6163 12.6163 12.8940 12.8941 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 = 0.0000-0.7556 0.0407 ( 11876 PWs) bands (ev): -46.2858 -46.2858 -46.2854 -46.2854 -46.2840 -46.2840 -46.2836 -46.2836 -18.5050 -18.5050 -18.4793 -18.4793 -18.4358 -18.4358 -18.3873 -18.3873 -18.2904 -18.2904 -18.2614 -18.2614 -18.2515 -18.2515 -18.2277 -18.2277 -18.1925 -18.1925 -18.1792 -18.1792 -18.1681 -18.1681 -18.1655 -18.1655 -17.7344 -17.7344 -17.6729 -17.6729 -17.1042 -17.1042 -17.0578 -17.0578 -15.6995 -15.6995 -15.6731 -15.6731 -15.2412 -15.2412 -15.2103 -15.2103 -8.1461 -8.1461 -8.1458 -8.1458 -4.2675 -4.2675 -4.1527 -4.1527 -3.4911 -3.4911 -3.4171 -3.4171 -3.3813 -3.3813 -3.2494 -3.2494 -2.9396 -2.9396 -2.9300 -2.9300 -1.9949 -1.9949 -1.9522 -1.9522 -1.2133 -1.2133 -1.0524 -1.0524 0.4469 0.4469 0.4482 0.4482 0.6603 0.6603 0.7337 0.7337 1.0554 1.0554 1.2869 1.2869 1.5667 1.5667 1.5865 1.5865 1.5946 1.5946 1.8848 1.8848 2.1958 2.1958 2.2949 2.2949 5.0227 5.0227 5.2744 5.2744 8.8117 8.8117 8.9843 8.9843 10.7689 10.7689 11.1189 11.1189 11.6045 11.6045 12.0283 12.0283 12.4520 12.4520 12.8089 12.8089 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 = 0.0000-0.7556 0.2090 ( 11887 PWs) bands (ev): -46.2857 -46.2857 -46.2855 -46.2855 -46.2839 -46.2839 -46.2837 -46.2837 -18.5037 -18.5037 -18.4920 -18.4920 -18.4169 -18.4169 -18.3942 -18.3942 -18.2844 -18.2844 -18.2708 -18.2708 -18.2448 -18.2448 -18.2340 -18.2340 -18.1878 -18.1878 -18.1797 -18.1797 -18.1688 -18.1688 -18.1661 -18.1661 -17.7206 -17.7206 -17.6898 -17.6898 -17.0917 -17.0917 -17.0685 -17.0685 -15.6927 -15.6927 -15.6795 -15.6795 -15.2335 -15.2335 -15.2180 -15.2180 -8.1463 -8.1463 -8.1461 -8.1461 -4.2345 -4.2345 -4.1760 -4.1760 -3.4902 -3.4902 -3.4297 -3.4297 -3.3550 -3.3550 -3.2736 -3.2736 -2.9517 -2.9517 -2.9436 -2.9436 -1.9637 -1.9637 -1.9445 -1.9445 -1.1816 -1.1816 -1.1004 -1.1004 0.4592 0.4592 0.4663 0.4663 0.6478 0.6478 0.6998 0.6998 1.1318 1.1318 1.2387 1.2387 1.5304 1.5304 1.5541 1.5541 1.6995 1.6995 1.8299 1.8299 2.2220 2.2220 2.2723 2.2723 5.0878 5.0878 5.2136 5.2136 8.8573 8.8573 8.9435 8.9435 10.8157 10.8157 10.9690 10.9690 11.7978 11.7978 11.9958 11.9958 12.5430 12.5430 12.7202 12.7202 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 = 0.2500-0.0000-0.0000 ( 11952 PWs) bands (ev): -46.2882 -46.2882 -46.2874 -46.2874 -46.2858 -46.2858 -46.2851 -46.2851 -18.5381 -18.5381 -18.4567 -18.4567 -18.3991 -18.3991 -18.3795 -18.3795 -18.2801 -18.2801 -18.2616 -18.2616 -18.2376 -18.2376 -18.2197 -18.2197 -18.1777 -18.1777 -18.1718 -18.1718 -18.1535 -18.1535 -18.1521 -18.1521 -17.9287 -17.9287 -17.7928 -17.7928 -17.1377 -17.1377 -17.1040 -17.1040 -15.7645 -15.7645 -15.7550 -15.7550 -15.2401 -15.2401 -15.2085 -15.2085 -8.1686 -8.1686 -8.0793 -8.0793 -4.2274 -4.2274 -4.1158 -4.1158 -3.5364 -3.5364 -3.4101 -3.4101 -2.9676 -2.9676 -2.8701 -2.8701 -2.1965 -2.1965 -2.0804 -2.0804 -1.9284 -1.9284 -1.8417 -1.8417 -1.0380 -1.0380 -0.9164 -0.9164 0.5811 0.5811 0.6745 0.6745 1.0298 1.0298 1.1829 1.1829 1.2605 1.2605 1.3682 1.3682 1.5145 1.5145 1.5603 1.5603 1.6349 1.6349 1.8196 1.8196 2.3411 2.3411 2.4089 2.4089 5.0917 5.0917 5.2026 5.2026 8.5111 8.5111 8.6605 8.6605 8.9035 8.9035 9.6837 9.6837 9.9464 9.9464 10.7810 10.7810 11.6606 11.6606 12.2149 12.2149 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 = 0.2500-0.0000 0.1684 ( 11939 PWs) bands (ev): -46.2880 -46.2880 -46.2877 -46.2877 -46.2856 -46.2856 -46.2852 -46.2852 -18.5187 -18.5187 -18.4764 -18.4764 -18.3983 -18.3983 -18.3866 -18.3866 -18.2785 -18.2785 -18.2677 -18.2677 -18.2339 -18.2339 -18.2231 -18.2231 -18.1759 -18.1759 -18.1666 -18.1666 -18.1582 -18.1582 -18.1518 -18.1518 -17.8903 -17.8903 -17.8227 -17.8227 -17.1297 -17.1297 -17.1128 -17.1128 -15.7614 -15.7614 -15.7567 -15.7567 -15.2325 -15.2325 -15.2167 -15.2167 -8.1468 -8.1468 -8.1021 -8.1021 -4.1980 -4.1980 -4.1420 -4.1420 -3.5093 -3.5093 -3.4470 -3.4470 -2.9411 -2.9411 -2.8932 -2.8932 -2.1588 -2.1588 -2.0837 -2.0837 -1.9385 -1.9385 -1.8721 -1.8721 -1.0024 -1.0024 -0.9420 -0.9420 0.6096 0.6096 0.6621 0.6621 1.0190 1.0190 1.0805 1.0805 1.3114 1.3114 1.3660 1.3660 1.5576 1.5576 1.5860 1.5860 1.6635 1.6635 1.7762 1.7762 2.3550 2.3550 2.3930 2.3930 5.1187 5.1187 5.1741 5.1741 8.5427 8.5427 8.6187 8.6187 8.9837 8.9837 9.2559 9.2559 10.5405 10.5405 10.9756 10.9756 11.2906 11.2906 11.8290 11.8290 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 0.2519-0.0136 ( 11943 PWs) bands (ev): -46.2876 -46.2876 -46.2869 -46.2869 -46.2854 -46.2854 -46.2847 -46.2847 -18.5167 -18.5167 -18.4435 -18.4435 -18.3939 -18.3939 -18.3785 -18.3785 -18.2894 -18.2894 -18.2638 -18.2638 -18.2380 -18.2380 -18.2158 -18.2158 -18.1882 -18.1882 -18.1827 -18.1827 -18.1664 -18.1664 -18.1570 -18.1570 -17.9018 -17.9018 -17.7700 -17.7700 -17.1318 -17.1318 -17.1004 -17.1004 -15.7574 -15.7574 -15.7220 -15.7220 -15.2361 -15.2361 -15.2045 -15.2045 -8.1618 -8.1618 -8.0926 -8.0926 -4.2080 -4.2080 -4.1133 -4.1133 -3.5101 -3.5101 -3.3729 -3.3729 -2.9838 -2.9838 -2.9022 -2.9022 -2.4304 -2.4304 -2.4000 -2.4000 -2.0785 -2.0785 -2.0136 -2.0136 -1.0025 -1.0025 -0.8736 -0.8736 0.5798 0.5798 0.5890 0.5890 0.9313 0.9313 1.0277 1.0277 1.2682 1.2682 1.3555 1.3555 1.4650 1.4650 1.5124 1.5124 1.6395 1.6395 1.7843 1.7843 2.3478 2.3478 2.3870 2.3870 5.1269 5.1269 5.2533 5.2533 8.6982 8.6982 8.7931 8.7931 9.1552 9.1552 9.8299 9.8299 10.5831 10.5831 11.1178 11.1178 11.7926 11.7926 12.4838 12.4838 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 0.2519 0.1548 ( 11936 PWs) bands (ev): -46.2875 -46.2875 -46.2871 -46.2871 -46.2852 -46.2852 -46.2848 -46.2848 -18.5107 -18.5107 -18.4479 -18.4479 -18.3963 -18.3963 -18.3801 -18.3801 -18.2919 -18.2919 -18.2636 -18.2636 -18.2358 -18.2358 -18.2156 -18.2156 -18.1933 -18.1933 -18.1807 -18.1807 -18.1647 -18.1647 -18.1565 -18.1565 -17.8861 -17.8861 -17.7819 -17.7819 -17.1356 -17.1356 -17.0977 -17.0977 -15.7560 -15.7560 -15.7222 -15.7222 -15.2316 -15.2316 -15.2096 -15.2096 -8.1593 -8.1593 -8.0953 -8.0953 -4.2125 -4.2125 -4.1045 -4.1045 -3.4961 -3.4961 -3.3948 -3.3948 -2.9903 -2.9903 -2.8896 -2.8896 -2.4376 -2.4376 -2.3729 -2.3729 -2.1215 -2.1215 -2.0006 -2.0006 -0.9861 -0.9861 -0.8837 -0.8837 0.5543 0.5543 0.6550 0.6550 0.8699 0.8699 1.0681 1.0681 1.2110 1.2110 1.3723 1.3723 1.4857 1.4857 1.5358 1.5358 1.5845 1.5845 1.8287 1.8287 2.3286 2.3286 2.3961 2.3961 5.1574 5.1574 5.2212 5.2212 8.6895 8.6895 8.7985 8.7985 9.2679 9.2679 9.5272 9.5272 11.1453 11.1453 11.2620 11.2620 11.3180 11.3180 12.1578 12.1578 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 0.2519-0.1819 ( 11949 PWs) bands (ev): -46.2874 -46.2874 -46.2872 -46.2872 -46.2851 -46.2851 -46.2849 -46.2849 -18.4969 -18.4969 -18.4605 -18.4605 -18.3970 -18.3970 -18.3831 -18.3831 -18.2905 -18.2905 -18.2684 -18.2684 -18.2387 -18.2387 -18.2157 -18.2157 -18.1880 -18.1880 -18.1783 -18.1783 -18.1669 -18.1669 -18.1574 -18.1574 -17.8682 -17.8682 -17.7955 -17.7955 -17.1316 -17.1316 -17.1020 -17.1020 -15.7562 -15.7562 -15.7218 -15.7218 -15.2289 -15.2289 -15.2124 -15.2124 -8.1360 -8.1360 -8.1192 -8.1192 -4.1916 -4.1916 -4.1250 -4.1250 -3.5013 -3.5013 -3.3930 -3.3930 -2.9771 -2.9771 -2.9008 -2.9008 -2.4338 -2.4338 -2.3725 -2.3725 -2.0819 -2.0819 -2.0460 -2.0460 -0.9549 -0.9549 -0.9110 -0.9110 0.5545 0.5545 0.6661 0.6661 0.8365 0.8365 1.0639 1.0639 1.2539 1.2539 1.3556 1.3556 1.4371 1.4371 1.5244 1.5244 1.6925 1.6925 1.7781 1.7781 2.3418 2.3418 2.3858 2.3858 5.1541 5.1541 5.2260 5.2260 8.6900 8.6900 8.7916 8.7916 9.0984 9.0984 9.8777 9.8777 10.6083 10.6083 11.3544 11.3544 11.6986 11.6986 12.0465 12.0465 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 0.5037-0.0271 ( 11913 PWs) bands (ev): -46.2864 -46.2864 -46.2860 -46.2860 -46.2844 -46.2844 -46.2840 -46.2840 -18.4780 -18.4780 -18.4393 -18.4393 -18.3960 -18.3960 -18.3793 -18.3793 -18.2977 -18.2977 -18.2668 -18.2668 -18.2335 -18.2335 -18.2166 -18.2166 -18.1995 -18.1995 -18.1864 -18.1864 -18.1748 -18.1748 -18.1644 -18.1644 -17.8373 -17.8373 -17.7386 -17.7386 -17.1263 -17.1263 -17.0964 -17.0964 -15.7174 -15.7174 -15.6790 -15.6790 -15.2263 -15.2263 -15.1999 -15.1999 -8.1519 -8.1519 -8.1239 -8.1239 -4.1763 -4.1763 -4.1086 -4.1086 -3.4618 -3.4618 -3.3165 -3.3165 -3.1192 -3.1192 -3.0579 -3.0579 -2.9307 -2.9307 -2.9136 -2.9136 -2.0744 -2.0744 -2.0046 -2.0046 -1.1135 -1.1135 -0.9778 -0.9778 0.3971 0.3971 0.5619 0.5619 0.7473 0.7473 0.7864 0.7864 1.0844 1.0844 1.2548 1.2548 1.3896 1.3896 1.5314 1.5314 1.7203 1.7203 1.7750 1.7750 2.3140 2.3140 2.3702 2.3702 5.0939 5.0939 5.2581 5.2581 8.8246 8.8246 8.9166 8.9166 10.2295 10.2295 10.5587 10.5587 11.5763 11.5763 11.9963 11.9963 12.2383 12.2383 12.7055 12.7055 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 0.5037 0.1413 ( 11922 PWs) bands (ev): -46.2864 -46.2864 -46.2860 -46.2860 -46.2844 -46.2844 -46.2840 -46.2840 -18.4825 -18.4825 -18.4383 -18.4383 -18.3914 -18.3914 -18.3823 -18.3823 -18.2938 -18.2938 -18.2647 -18.2647 -18.2307 -18.2307 -18.2226 -18.2226 -18.1992 -18.1992 -18.1868 -18.1868 -18.1754 -18.1754 -18.1644 -18.1644 -17.8340 -17.8340 -17.7426 -17.7426 -17.1249 -17.1249 -17.0979 -17.0979 -15.7155 -15.7155 -15.6799 -15.6799 -15.2230 -15.2230 -15.2036 -15.2036 -8.1596 -8.1596 -8.1164 -8.1164 -4.1770 -4.1770 -4.1028 -4.1028 -3.4552 -3.4552 -3.3384 -3.3384 -3.1168 -3.1168 -3.0175 -3.0175 -2.9977 -2.9977 -2.8741 -2.8741 -2.0986 -2.0986 -1.9947 -1.9947 -1.0866 -1.0866 -0.9975 -0.9975 0.4670 0.4670 0.5328 0.5328 0.7013 0.7013 0.7285 0.7285 1.1701 1.1701 1.2769 1.2769 1.3978 1.3978 1.5228 1.5228 1.6649 1.6649 1.7844 1.7844 2.3262 2.3262 2.3587 2.3587 5.1379 5.1379 5.2153 5.2153 8.8401 8.8401 8.9066 8.9066 10.1816 10.1816 10.6143 10.6143 11.6819 11.6819 11.9315 11.9315 12.2225 12.2225 12.4691 12.4691 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 0.5037-0.1955 ( 11906 PWs) bands (ev): -46.2862 -46.2862 -46.2861 -46.2861 -46.2842 -46.2842 -46.2842 -46.2842 -18.4734 -18.4734 -18.4376 -18.4376 -18.4029 -18.4029 -18.3803 -18.3803 -18.2969 -18.2969 -18.2659 -18.2659 -18.2374 -18.2374 -18.2170 -18.2170 -18.2003 -18.2003 -18.1877 -18.1877 -18.1729 -18.1729 -18.1632 -18.1632 -17.8194 -17.8194 -17.7524 -17.7524 -17.1318 -17.1318 -17.0922 -17.0922 -15.7159 -15.7159 -15.6794 -15.6794 -15.2203 -15.2203 -15.2064 -15.2064 -8.1497 -8.1497 -8.1264 -8.1264 -4.1847 -4.1847 -4.0925 -4.0925 -3.4743 -3.4743 -3.3199 -3.3199 -3.1007 -3.1007 -3.0709 -3.0709 -2.9426 -2.9426 -2.8905 -2.8905 -2.0835 -2.0835 -2.0164 -2.0164 -1.0695 -1.0695 -1.0111 -1.0111 0.4395 0.4395 0.5950 0.5950 0.6533 0.6533 0.7518 0.7518 1.1850 1.1850 1.2353 1.2353 1.4111 1.4111 1.4852 1.4852 1.6781 1.6781 1.8227 1.8227 2.3014 2.3014 2.3742 2.3742 5.1329 5.1329 5.2217 5.2217 8.8304 8.8304 8.9104 8.9104 10.0978 10.0978 10.8298 10.8298 11.4263 11.4263 12.0545 12.0545 12.1064 12.1064 12.6683 12.6683 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 = 0.2500-0.7556 0.0407 ( 11914 PWs) bands (ev): -46.2857 -46.2857 -46.2855 -46.2855 -46.2840 -46.2840 -46.2837 -46.2837 -18.4621 -18.4621 -18.4435 -18.4435 -18.4103 -18.4103 -18.3828 -18.3828 -18.2901 -18.2901 -18.2598 -18.2598 -18.2391 -18.2391 -18.2215 -18.2215 -18.1983 -18.1983 -18.1824 -18.1824 -18.1729 -18.1729 -18.1647 -18.1647 -17.7881 -17.7881 -17.7381 -17.7381 -17.1289 -17.1289 -17.0942 -17.0942 -15.6858 -15.6858 -15.6677 -15.6677 -15.2205 -15.2205 -15.1993 -15.1993 -8.1458 -8.1458 -8.1452 -8.1452 -4.1693 -4.1693 -4.1029 -4.1029 -3.5075 -3.5075 -3.3590 -3.3590 -3.2791 -3.2791 -3.1977 -3.1977 -2.9839 -2.9839 -2.9561 -2.9561 -2.0589 -2.0589 -2.0054 -2.0054 -1.1913 -1.1913 -1.0576 -1.0576 0.2947 0.2947 0.5076 0.5076 0.6317 0.6317 0.7375 0.7375 0.9870 0.9870 1.1449 1.1449 1.4158 1.4158 1.5638 1.5638 1.7156 1.7156 1.8208 1.8208 2.2812 2.2812 2.3678 2.3678 5.0415 5.0415 5.2263 5.2263 8.8510 8.8510 8.9510 8.9510 11.1247 11.1247 11.4087 11.4087 11.7213 11.7213 11.9418 11.9418 12.6340 12.6340 12.6647 12.6647 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 = 0.2500-0.7556 0.2090 ( 11908 PWs) bands (ev): -46.2857 -46.2857 -46.2855 -46.2855 -46.2839 -46.2839 -46.2837 -46.2837 -18.4653 -18.4653 -18.4474 -18.4474 -18.4023 -18.4023 -18.3853 -18.3853 -18.2845 -18.2845 -18.2601 -18.2601 -18.2386 -18.2386 -18.2252 -18.2252 -18.1936 -18.1936 -18.1828 -18.1828 -18.1744 -18.1744 -18.1676 -18.1676 -17.7763 -17.7763 -17.7510 -17.7510 -17.1201 -17.1201 -17.1027 -17.1027 -15.6809 -15.6809 -15.6717 -15.6717 -15.2154 -15.2154 -15.2048 -15.2048 -8.1458 -8.1458 -8.1455 -8.1455 -4.1500 -4.1500 -4.1155 -4.1155 -3.4908 -3.4908 -3.4172 -3.4172 -3.2483 -3.2483 -3.1931 -3.1931 -2.9846 -2.9846 -2.9535 -2.9535 -2.0563 -2.0563 -2.0210 -2.0210 -1.1532 -1.1532 -1.0867 -1.0867 0.3599 0.3599 0.5243 0.5243 0.5535 0.5535 0.6371 0.6371 1.1074 1.1074 1.1599 1.1599 1.4583 1.4583 1.5281 1.5281 1.7128 1.7128 1.7706 1.7706 2.3053 2.3053 2.3485 2.3485 5.0896 5.0896 5.1819 5.1819 8.8780 8.8780 8.9280 8.9280 11.1598 11.1598 11.2829 11.2829 11.8509 11.8509 11.9444 11.9444 12.6452 12.6452 12.7238 12.7238 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 0.0000 0.0000 ( 11942 PWs) bands (ev): -46.2878 -46.2878 -46.2878 -46.2878 -46.2855 -46.2855 -46.2855 -46.2855 -18.5469 -18.5469 -18.5469 -18.5469 -18.3993 -18.3993 -18.3993 -18.3993 -18.2664 -18.2664 -18.2664 -18.2664 -18.2379 -18.2379 -18.2379 -18.2379 -18.1716 -18.1716 -18.1716 -18.1716 -18.1514 -18.1514 -18.1514 -18.1514 -17.7784 -17.7784 -17.7784 -17.7784 -17.0794 -17.0794 -17.0794 -17.0794 -15.8233 -15.8233 -15.8233 -15.8233 -15.2490 -15.2490 -15.2490 -15.2490 -8.0953 -8.0953 -8.0953 -8.0953 -4.1272 -4.1272 -4.1272 -4.1272 -3.2088 -3.2088 -3.2088 -3.2088 -3.1514 -3.1514 -3.1514 -3.1514 -2.1392 -2.1392 -2.1392 -2.1392 -1.8822 -1.8822 -1.8822 -1.8822 -0.9878 -0.9878 -0.9878 -0.9878 0.5969 0.5969 0.5969 0.5969 1.0732 1.0732 1.0732 1.0732 1.3697 1.3697 1.3697 1.3697 1.4543 1.4543 1.4543 1.4543 1.5943 1.5943 1.5943 1.5943 2.4735 2.4735 2.4735 2.4735 5.0953 5.0953 5.0953 5.0953 8.6461 8.6461 8.6461 8.6461 9.6401 9.6401 9.6401 9.6401 10.4408 10.4408 10.4408 10.4408 10.9457 10.9457 10.9457 10.9457 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 0.0000 0.1684 ( 11936 PWs) bands (ev): -46.2878 -46.2878 -46.2878 -46.2878 -46.2855 -46.2855 -46.2855 -46.2855 -18.5459 -18.5459 -18.5389 -18.5389 -18.4076 -18.4076 -18.4065 -18.4065 -18.2687 -18.2687 -18.2626 -18.2626 -18.2428 -18.2428 -18.2354 -18.2354 -18.1707 -18.1707 -18.1643 -18.1643 -18.1559 -18.1559 -18.1507 -18.1507 -17.7785 -17.7785 -17.7714 -17.7714 -17.0824 -17.0824 -17.0819 -17.0819 -15.8221 -15.8221 -15.8217 -15.8217 -15.2497 -15.2497 -15.2496 -15.2496 -8.0953 -8.0953 -8.0953 -8.0953 -4.1281 -4.1281 -4.1279 -4.1279 -3.2027 -3.2027 -3.2025 -3.2025 -3.1580 -3.1580 -3.1579 -3.1579 -2.1018 -2.1018 -2.1011 -2.1011 -1.9253 -1.9253 -1.9245 -1.9245 -0.9805 -0.9805 -0.9797 -0.9797 0.5936 0.5936 0.5940 0.5940 1.0737 1.0737 1.0743 1.0743 1.3710 1.3710 1.3725 1.3725 1.4208 1.4208 1.4213 1.4213 1.6214 1.6214 1.6248 1.6248 2.4789 2.4789 2.4797 2.4797 5.0944 5.0944 5.0945 5.0945 8.6461 8.6461 8.6463 8.6463 9.7457 9.7457 9.7463 9.7463 10.0730 10.0730 10.0735 10.0735 11.3947 11.3947 11.3949 11.3949 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 0.2519-0.0136 ( 11952 PWs) bands (ev): -46.2873 -46.2873 -46.2873 -46.2873 -46.2850 -46.2850 -46.2850 -46.2850 -18.5078 -18.5078 -18.5071 -18.5071 -18.3925 -18.3925 -18.3917 -18.3917 -18.2794 -18.2794 -18.2681 -18.2681 -18.2383 -18.2383 -18.2266 -18.2266 -18.1824 -18.1824 -18.1823 -18.1823 -18.1600 -18.1600 -18.1591 -18.1591 -17.7893 -17.7893 -17.7881 -17.7881 -17.0936 -17.0936 -17.0934 -17.0934 -15.7853 -15.7853 -15.7845 -15.7845 -15.2346 -15.2346 -15.2339 -15.2339 -8.1058 -8.1058 -8.1057 -8.1057 -4.1130 -4.1130 -4.1128 -4.1128 -3.2273 -3.2273 -3.2272 -3.2272 -3.1055 -3.1055 -3.1055 -3.1055 -2.4277 -2.4277 -2.4273 -2.4273 -2.0516 -2.0516 -2.0510 -2.0510 -0.9457 -0.9457 -0.9453 -0.9453 0.5612 0.5612 0.5618 0.5618 1.0114 1.0114 1.0120 1.0120 1.2159 1.2159 1.2169 1.2169 1.4046 1.4046 1.4072 1.4072 1.6458 1.6458 1.6484 1.6484 2.4653 2.4653 2.4653 2.4653 5.1539 5.1539 5.1543 5.1543 8.7321 8.7321 8.7327 8.7327 9.9423 9.9423 9.9431 9.9431 10.7424 10.7424 10.7433 10.7433 11.4095 11.4095 11.4096 11.4096 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 0.2519 0.1548 ( 11938 PWs) bands (ev): -46.2872 -46.2872 -46.2872 -46.2872 -46.2850 -46.2850 -46.2850 -46.2850 -18.5100 -18.5100 -18.5002 -18.5002 -18.3964 -18.3964 -18.3946 -18.3946 -18.2831 -18.2831 -18.2639 -18.2639 -18.2331 -18.2331 -18.2320 -18.2320 -18.1871 -18.1871 -18.1802 -18.1802 -18.1592 -18.1592 -18.1572 -18.1572 -17.7896 -17.7896 -17.7834 -17.7834 -17.0953 -17.0953 -17.0951 -17.0951 -15.7844 -15.7844 -15.7833 -15.7833 -15.2350 -15.2350 -15.2345 -15.2345 -8.1059 -8.1059 -8.1059 -8.1059 -4.1116 -4.1116 -4.1114 -4.1114 -3.2226 -3.2226 -3.2223 -3.2223 -3.1148 -3.1148 -3.1146 -3.1146 -2.4011 -2.4011 -2.3999 -2.3999 -2.0830 -2.0830 -2.0827 -2.0827 -0.9374 -0.9374 -0.9367 -0.9367 0.5661 0.5661 0.5664 0.5664 0.9886 0.9886 0.9897 0.9897 1.2298 1.2298 1.2299 1.2299 1.4021 1.4021 1.4044 1.4044 1.6572 1.6572 1.6615 1.6615 2.4599 2.4599 2.4608 2.4608 5.1525 5.1525 5.1530 5.1530 8.7333 8.7333 8.7338 8.7338 10.1331 10.1331 10.1338 10.1338 10.3255 10.3255 10.3258 10.3258 11.8242 11.8242 11.8244 11.8244 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 0.2519-0.1819 ( 11950 PWs) bands (ev): -46.2873 -46.2873 -46.2873 -46.2873 -46.2850 -46.2850 -46.2850 -46.2850 -18.5063 -18.5063 -18.4967 -18.4967 -18.4012 -18.4012 -18.3994 -18.3994 -18.2787 -18.2787 -18.2704 -18.2704 -18.2386 -18.2386 -18.2295 -18.2295 -18.1826 -18.1826 -18.1762 -18.1762 -18.1614 -18.1614 -18.1580 -18.1580 -17.7885 -17.7885 -17.7811 -17.7811 -17.0964 -17.0964 -17.0960 -17.0960 -15.7837 -15.7837 -15.7834 -15.7834 -15.2349 -15.2349 -15.2347 -15.2347 -8.1059 -8.1059 -8.1058 -8.1058 -4.1138 -4.1138 -4.1134 -4.1134 -3.2282 -3.2282 -3.2280 -3.2280 -3.1059 -3.1059 -3.1057 -3.1057 -2.3941 -2.3941 -2.3934 -2.3934 -2.0917 -2.0917 -2.0907 -2.0907 -0.9365 -0.9365 -0.9354 -0.9354 0.5636 0.5636 0.5639 0.5639 1.0015 1.0015 1.0024 1.0024 1.1832 1.1832 1.1835 1.1835 1.4593 1.4593 1.4600 1.4600 1.6322 1.6322 1.6346 1.6346 2.4658 2.4658 2.4666 2.4666 5.1539 5.1539 5.1540 5.1540 8.7315 8.7315 8.7315 8.7315 9.9396 9.9396 9.9400 9.9400 10.6340 10.6340 10.6357 10.6357 11.6205 11.6205 11.6207 11.6207 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 0.5037-0.0271 ( 11936 PWs) bands (ev): -46.2862 -46.2862 -46.2862 -46.2862 -46.2842 -46.2842 -46.2842 -46.2842 -18.4346 -18.4346 -18.4325 -18.4325 -18.3844 -18.3844 -18.3814 -18.3814 -18.2842 -18.2842 -18.2781 -18.2781 -18.2259 -18.2259 -18.2174 -18.2174 -18.1955 -18.1955 -18.1947 -18.1947 -18.1710 -18.1710 -18.1704 -18.1704 -17.8145 -17.8145 -17.8132 -17.8132 -17.1249 -17.1249 -17.1247 -17.1247 -15.7075 -15.7075 -15.7066 -15.7066 -15.2073 -15.2073 -15.2065 -15.2065 -8.1306 -8.1306 -8.1305 -8.1305 -4.0788 -4.0788 -4.0787 -4.0787 -3.2720 -3.2720 -3.2719 -3.2719 -3.0942 -3.0942 -3.0939 -3.0939 -2.9631 -2.9631 -2.9628 -2.9628 -2.1010 -2.1010 -2.1007 -2.1007 -1.0366 -1.0366 -1.0362 -1.0362 0.4599 0.4599 0.4606 0.4606 0.8176 0.8176 0.8184 0.8184 0.9770 0.9770 0.9787 0.9787 1.4276 1.4276 1.4300 1.4300 1.6990 1.6990 1.7009 1.7009 2.4340 2.4340 2.4342 2.4342 5.1686 5.1686 5.1690 5.1690 8.8510 8.8510 8.8514 8.8514 10.8284 10.8284 10.8296 10.8296 11.4924 11.4924 11.4934 11.4934 12.3833 12.3833 12.3838 12.3838 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 0.5037 0.1413 ( 11954 PWs) bands (ev): -46.2862 -46.2862 -46.2862 -46.2862 -46.2842 -46.2842 -46.2842 -46.2842 -18.4446 -18.4446 -18.4252 -18.4252 -18.3853 -18.3853 -18.3793 -18.3793 -18.2930 -18.2930 -18.2618 -18.2618 -18.2201 -18.2201 -18.2160 -18.2160 -18.2047 -18.2047 -18.1971 -18.1971 -18.1723 -18.1723 -18.1715 -18.1715 -17.8161 -17.8161 -17.8104 -17.8104 -17.1256 -17.1256 -17.1254 -17.1254 -15.7072 -15.7072 -15.7054 -15.7054 -15.2079 -15.2079 -15.2067 -15.2067 -8.1308 -8.1308 -8.1307 -8.1307 -4.0790 -4.0790 -4.0789 -4.0789 -3.2449 -3.2449 -3.2445 -3.2445 -3.1504 -3.1504 -3.1496 -3.1496 -2.9221 -2.9221 -2.9205 -2.9205 -2.1241 -2.1241 -2.1234 -2.1234 -1.0252 -1.0252 -1.0242 -1.0242 0.4830 0.4830 0.4831 0.4831 0.7214 0.7214 0.7216 0.7216 1.0695 1.0695 1.0711 1.0711 1.4215 1.4215 1.4219 1.4219 1.6880 1.6880 1.6910 1.6910 2.4313 2.4313 2.4317 2.4317 5.1674 5.1674 5.1683 5.1683 8.8527 8.8527 8.8539 8.8539 11.0097 11.0097 11.0099 11.0099 11.1882 11.1882 11.1900 11.1900 12.5319 12.5319 12.5325 12.5325 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 0.5037-0.1955 ( 11942 PWs) bands (ev): -46.2862 -46.2862 -46.2862 -46.2862 -46.2842 -46.2842 -46.2842 -46.2842 -18.4396 -18.4396 -18.4185 -18.4185 -18.3902 -18.3902 -18.3836 -18.3836 -18.2924 -18.2924 -18.2671 -18.2671 -18.2247 -18.2247 -18.2234 -18.2234 -18.2010 -18.2010 -18.1956 -18.1956 -18.1690 -18.1690 -18.1685 -18.1685 -17.8144 -17.8144 -17.8075 -17.8075 -17.1265 -17.1265 -17.1265 -17.1265 -15.7066 -15.7066 -15.7057 -15.7057 -15.2076 -15.2076 -15.2072 -15.2072 -8.1307 -8.1307 -8.1307 -8.1307 -4.0799 -4.0799 -4.0795 -4.0795 -3.2648 -3.2648 -3.2644 -3.2644 -3.1156 -3.1156 -3.1147 -3.1147 -2.9343 -2.9343 -2.9326 -2.9326 -2.1273 -2.1273 -2.1264 -2.1264 -1.0253 -1.0253 -1.0239 -1.0239 0.4837 0.4837 0.4846 0.4846 0.7403 0.7403 0.7404 0.7404 1.0249 1.0249 1.0274 1.0274 1.4546 1.4546 1.4562 1.4562 1.6840 1.6840 1.6851 1.6851 2.4275 2.4275 2.4280 2.4280 5.1687 5.1687 5.1693 5.1693 8.8514 8.8514 8.8523 8.8523 10.8038 10.8038 10.8045 10.8045 11.5514 11.5514 11.5542 11.5542 12.2711 12.2711 12.2719 12.2719 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 =-0.5000-0.7556 0.0407 ( 11916 PWs) bands (ev): -46.2856 -46.2856 -46.2856 -46.2856 -46.2838 -46.2838 -46.2838 -46.2838 -18.4107 -18.4107 -18.4107 -18.4107 -18.3786 -18.3786 -18.3786 -18.3786 -18.2684 -18.2684 -18.2684 -18.2684 -18.2143 -18.2143 -18.2143 -18.2143 -18.2066 -18.2066 -18.2066 -18.2066 -18.1682 -18.1682 -18.1682 -18.1682 -17.8303 -17.8303 -17.8303 -17.8303 -17.1423 -17.1423 -17.1423 -17.1423 -15.6674 -15.6674 -15.6674 -15.6674 -15.1945 -15.1945 -15.1945 -15.1945 -8.1450 -8.1450 -8.1450 -8.1450 -4.0585 -4.0585 -4.0585 -4.0585 -3.4038 -3.4038 -3.4038 -3.4038 -3.1724 -3.1724 -3.1724 -3.1724 -2.9929 -2.9929 -2.9929 -2.9929 -2.1171 -2.1171 -2.1171 -2.1171 -1.1060 -1.1060 -1.1060 -1.1060 0.3847 0.3847 0.3847 0.3847 0.7299 0.7299 0.7299 0.7299 0.8668 0.8668 0.8668 0.8668 1.4742 1.4742 1.4742 1.4742 1.7171 1.7171 1.7171 1.7171 2.4115 2.4115 2.4115 2.4115 5.1398 5.1398 5.1398 5.1398 8.8882 8.8882 8.8882 8.8882 11.5102 11.5102 11.5102 11.5102 12.1461 12.1461 12.1461 12.1461 12.5746 12.5746 12.5746 12.5746 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 =-0.5000-0.7556 0.2090 ( 11898 PWs) bands (ev): -46.2856 -46.2856 -46.2856 -46.2856 -46.2838 -46.2838 -46.2838 -46.2838 -18.4224 -18.4224 -18.3978 -18.3978 -18.3852 -18.3852 -18.3764 -18.3764 -18.2810 -18.2810 -18.2421 -18.2421 -18.2240 -18.2240 -18.2120 -18.2120 -18.2015 -18.2015 -18.1971 -18.1971 -18.1777 -18.1777 -18.1770 -18.1770 -17.8327 -17.8327 -17.8264 -17.8264 -17.1431 -17.1431 -17.1428 -17.1428 -15.6676 -15.6676 -15.6658 -15.6658 -15.1955 -15.1955 -15.1944 -15.1944 -8.1452 -8.1452 -8.1451 -8.1451 -4.0620 -4.0620 -4.0617 -4.0617 -3.3836 -3.3836 -3.3835 -3.3835 -3.2032 -3.2032 -3.2028 -3.2028 -2.9672 -2.9672 -2.9662 -2.9662 -2.1410 -2.1410 -2.1402 -2.1402 -1.0938 -1.0938 -1.0926 -1.0926 0.4187 0.4187 0.4192 0.4192 0.6039 0.6039 0.6039 0.6039 0.9735 0.9735 0.9757 0.9757 1.4817 1.4817 1.4825 1.4825 1.6889 1.6889 1.6904 1.6904 2.4132 2.4132 2.4134 2.4134 5.1394 5.1394 5.1404 5.1404 8.8883 8.8883 8.8896 8.8896 11.5267 11.5267 11.5290 11.5290 12.1155 12.1155 12.1164 12.1164 12.6268 12.6268 12.6277 12.6277 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 3.6655 ev ! total energy = -698.84296516 Ry Harris-Foulkes estimate = -698.84296517 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -420.91220743 Ry hartree contribution = 253.14633766 Ry xc contribution = -137.18079497 Ry ewald contribution = -393.89630043 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaCO2.save init_run : 5.15s CPU 5.25s WALL ( 1 calls) electrons : 218.10s CPU 227.26s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 4.48s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 193.88s CPU 202.51s WALL ( 14 calls) sum_band : 23.54s CPU 23.80s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.09s WALL ( 15 calls) newd : 0.44s CPU 0.43s WALL ( 15 calls) mix_rho : 0.10s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.69s WALL ( 870 calls) cegterg : 188.62s CPU 196.01s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.75s WALL ( 420 calls) addusdens : 0.34s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 111.12s CPU 112.41s WALL ( 1795 calls) s_psi : 8.99s CPU 8.94s WALL ( 1795 calls) g_psi : 0.34s CPU 0.36s WALL ( 1345 calls) cdiaghg : 41.38s CPU 41.79s WALL ( 1765 calls) cegterg:over : 11.33s CPU 11.35s WALL ( 1345 calls) cegterg:upda : 10.08s CPU 10.04s WALL ( 1345 calls) cegterg:last : 3.59s CPU 3.57s WALL ( 420 calls) cdiaghg:chol : 2.65s CPU 2.59s WALL ( 1765 calls) cdiaghg:inve : 1.81s CPU 1.88s WALL ( 1765 calls) cdiaghg:para : 3.33s CPU 3.46s WALL ( 3530 calls) Called by h_psi: h_psi:vloc : 92.41s CPU 93.57s WALL ( 1795 calls) h_psi:vnl : 18.11s CPU 18.17s WALL ( 1795 calls) add_vuspsi : 8.21s CPU 8.26s WALL ( 1795 calls) General routines calbec : 13.43s CPU 13.47s WALL ( 2215 calls) fft : 0.20s CPU 0.19s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 102.87s CPU 104.04s WALL ( 654192 calls) interpolate : 0.09s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 35.62s CPU 36.48s WALL ( 654757 calls) PWSCF : 3m50.28s CPU 4m 4.79s WALL This run was terminated on: 17:12:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=