Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:36 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 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 39 22 6 2667 1106 168 Max 40 23 7 2676 1136 177 Sum 2851 1599 449 192367 81095 12245 bravais-lattice index = 14 lattice parameter (alat) = 7.4153 a.u. unit-cell volume = 1926.3913 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 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)= 7.415285 celldm(2)= 1.985984 celldm(3)= 2.378950 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.985984 0.000000 ) a(3) = ( 0.000000 0.000000 2.378950 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.503529 -0.000000 ) b(3) = ( 0.000000 0.000000 0.420354 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1894750 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1894750 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1401178), wk = 0.0238095 k( 3) = ( 0.0000000 0.1258822 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1258822 0.1401178), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2517644 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2517644 0.1401178), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1401178), wk = 0.0238095 k( 9) = ( 0.1428571 0.1258822 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1258822 0.1401178), wk = 0.0476190 k( 11) = ( 0.1428571 -0.2517644 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2517644 0.1401178), wk = 0.0238095 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1401178), wk = 0.0238095 k( 15) = ( 0.2857143 0.1258822 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1258822 0.1401178), wk = 0.0476190 k( 17) = ( 0.2857143 -0.2517644 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2517644 0.1401178), wk = 0.0238095 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1401178), wk = 0.0238095 k( 21) = ( 0.4285714 0.1258822 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1258822 0.1401178), wk = 0.0476190 k( 23) = ( 0.4285714 -0.2517644 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2517644 0.1401178), wk = 0.0238095 k( 25) = ( -0.1428571 0.0000000 0.1401178), wk = 0.0238095 k( 26) = ( -0.1428571 -0.1258822 0.1401178), wk = 0.0476190 k( 27) = ( -0.1428571 0.2517644 0.1401178), wk = 0.0238095 k( 28) = ( -0.2857143 0.0000000 0.1401178), wk = 0.0238095 k( 29) = ( -0.2857143 -0.1258822 0.1401178), wk = 0.0476190 k( 30) = ( -0.2857143 0.2517644 0.1401178), wk = 0.0238095 k( 31) = ( -0.4285714 0.0000000 0.1401178), wk = 0.0238095 k( 32) = ( -0.4285714 -0.1258822 0.1401178), wk = 0.0476190 k( 33) = ( -0.4285714 0.2517644 0.1401178), wk = 0.0238095 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0238095 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0476190 k( 11) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0238095 k( 13) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0238095 k( 15) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0476190 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0238095 k( 19) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0238095 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0476190 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0238095 k( 25) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0238095 k( 26) = ( -0.1428571 -0.2500000 0.3333333), wk = 0.0476190 k( 27) = ( -0.1428571 0.5000000 0.3333333), wk = 0.0238095 k( 28) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0238095 k( 29) = ( -0.2857143 -0.2500000 0.3333333), wk = 0.0476190 k( 30) = ( -0.2857143 0.5000000 0.3333333), wk = 0.0238095 k( 31) = ( -0.4285714 -0.0000000 0.3333333), wk = 0.0238095 k( 32) = ( -0.4285714 -0.2500000 0.3333333), wk = 0.0476190 k( 33) = ( -0.4285714 0.5000000 0.3333333), wk = 0.0238095 Dense grid: 192367 G-vectors FFT dimensions: ( 45, 90, 108) Smooth grid: 81095 G-vectors FFT dimensions: ( 36, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 312, 96) NL pseudopotentials 0.82 Mb ( 156, 344) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2669) G-vector shells 0.01 Mb ( 1354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 312, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.01 Mb ( 344, 2, 96) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.99970, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 25.9 secs total energy = -335.91163055 Ry Harris-Foulkes estimate = -336.38742368 Ry estimated scf accuracy < 0.88303615 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.3 total cpu time spent up to now is 43.8 secs total energy = -336.01824609 Ry Harris-Foulkes estimate = -336.25396810 Ry estimated scf accuracy < 0.41730779 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -336.12824139 Ry Harris-Foulkes estimate = -336.15238397 Ry estimated scf accuracy < 0.05350114 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs total energy = -336.13920935 Ry Harris-Foulkes estimate = -336.13957948 Ry estimated scf accuracy < 0.00100791 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.3 total cpu time spent up to now is 99.6 secs total energy = -336.13947540 Ry Harris-Foulkes estimate = -336.13947954 Ry estimated scf accuracy < 0.00004831 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 116.1 secs total energy = -336.13948478 Ry Harris-Foulkes estimate = -336.13948491 Ry estimated scf accuracy < 0.00000189 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 132.7 secs total energy = -336.13948537 Ry Harris-Foulkes estimate = -336.13948527 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-11, avg # of iterations = 2.1 total cpu time spent up to now is 150.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10085 PWs) bands (ev): -15.0642 -15.0642 -14.8300 -14.8300 -14.7714 -14.7714 -14.7660 -14.7660 -13.1714 -13.1714 -12.9127 -12.9127 -12.8119 -12.8119 -12.7471 -12.7471 -8.8251 -8.8251 -8.3535 -8.3535 -8.0708 -8.0708 -7.8899 -7.8899 -4.0366 -4.0366 -4.0309 -4.0309 -3.8737 -3.8737 -3.5993 -3.5993 -3.4639 -3.4639 -3.4452 -3.4452 -3.3190 -3.3190 -3.2938 -3.2938 -3.2754 -3.2754 -2.8126 -2.8126 -2.7169 -2.7169 -2.5310 -2.5310 -0.7338 -0.7338 -0.5255 -0.5255 -0.5043 -0.5043 -0.2930 -0.2930 -0.1909 -0.1909 -0.0611 -0.0611 0.0303 0.0303 0.0358 0.0358 0.4189 0.4189 0.4747 0.4747 0.6685 0.6685 0.7490 0.7490 0.8820 0.8820 0.9451 0.9451 1.0117 1.0117 1.3031 1.3031 6.4503 6.4503 6.5216 6.5216 6.7043 6.7043 6.8803 6.8803 7.3422 7.3422 7.6777 7.6777 7.7650 7.7650 7.9059 7.9059 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 0.0000 0.0000 0.0000 0.0000 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 0.1401 ( 10116 PWs) bands (ev): -15.0131 -15.0131 -14.8973 -14.8973 -14.7700 -14.7700 -14.7673 -14.7673 -13.0586 -13.0586 -12.8889 -12.8889 -12.8479 -12.8479 -12.8386 -12.8386 -8.7120 -8.7120 -8.4767 -8.4767 -8.0230 -8.0230 -7.9327 -7.9327 -4.0752 -4.0752 -3.9574 -3.9574 -3.8762 -3.8762 -3.7305 -3.7305 -3.5640 -3.5640 -3.3145 -3.3145 -3.2932 -3.2932 -3.2925 -3.2925 -2.9787 -2.9787 -2.8412 -2.8412 -2.8193 -2.8193 -2.6596 -2.6596 -0.6853 -0.6853 -0.5766 -0.5766 -0.3631 -0.3631 -0.2864 -0.2864 -0.1184 -0.1184 -0.0827 -0.0827 -0.0672 -0.0672 -0.0373 -0.0373 0.3619 0.3619 0.5870 0.5870 0.6168 0.6168 0.6815 0.6815 0.9510 0.9510 0.9951 0.9951 1.0132 1.0132 1.2040 1.2040 6.4680 6.4680 6.5720 6.5720 6.6951 6.6951 7.0196 7.0196 7.1483 7.1483 7.2739 7.2739 7.9603 7.9603 7.9953 7.9953 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 0.0000 0.0000 0.0000 0.0000 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 0.1259-0.0000 ( 10112 PWs) bands (ev): -15.0317 -15.0317 -14.8443 -14.8443 -14.8128 -14.8128 -14.7480 -14.7480 -13.1432 -13.1432 -12.9725 -12.9725 -12.7810 -12.7810 -12.7474 -12.7474 -8.7280 -8.7280 -8.2747 -8.2747 -8.2060 -8.2060 -7.9353 -7.9353 -4.0574 -4.0574 -3.9674 -3.9674 -3.9535 -3.9535 -3.5709 -3.5709 -3.5091 -3.5091 -3.4198 -3.4198 -3.3357 -3.3357 -3.2948 -3.2948 -3.2030 -3.2030 -2.9012 -2.9012 -2.6732 -2.6732 -2.5569 -2.5569 -0.6542 -0.6542 -0.4800 -0.4800 -0.3537 -0.3537 -0.2209 -0.2209 -0.1688 -0.1688 -0.1008 -0.1008 -0.0427 -0.0427 0.0165 0.0165 0.2827 0.2827 0.3383 0.3383 0.6988 0.6988 0.7322 0.7322 0.9182 0.9182 0.9738 0.9738 1.0613 1.0613 1.2669 1.2669 6.3926 6.3926 6.4515 6.4515 6.7277 6.7277 7.0326 7.0326 7.1609 7.1609 7.6605 7.6605 7.8082 7.8082 7.8812 7.8812 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 0.0000 0.0000 0.0000 0.0000 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 0.1259 0.1401 ( 10108 PWs) bands (ev): -14.9835 -14.9835 -14.8751 -14.8751 -14.8215 -14.8215 -14.7734 -14.7734 -13.0386 -13.0386 -12.9247 -12.9247 -12.8418 -12.8418 -12.8291 -12.8291 -8.6194 -8.6194 -8.3934 -8.3934 -8.1382 -8.1382 -8.0031 -8.0031 -4.0364 -4.0364 -3.9717 -3.9717 -3.8633 -3.8633 -3.7484 -3.7484 -3.5464 -3.5464 -3.3514 -3.3514 -3.3081 -3.3081 -3.2896 -3.2896 -2.9738 -2.9738 -2.8961 -2.8961 -2.7755 -2.7755 -2.6857 -2.6857 -0.5999 -0.5999 -0.4580 -0.4580 -0.3945 -0.3945 -0.2136 -0.2136 -0.1736 -0.1736 -0.0921 -0.0921 -0.0373 -0.0373 -0.0322 -0.0322 0.3356 0.3356 0.4680 0.4680 0.6194 0.6194 0.6774 0.6774 0.9492 0.9492 1.0087 1.0087 1.0202 1.0202 1.1734 1.1734 6.4624 6.4624 6.6008 6.6008 6.6155 6.6155 7.0052 7.0052 7.1464 7.1464 7.4270 7.4270 7.7334 7.7334 8.0044 8.0044 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2518 0.0000 ( 10100 PWs) bands (ev): -14.9467 -14.9467 -14.9466 -14.9466 -14.7742 -14.7742 -14.7742 -14.7742 -13.0681 -13.0681 -13.0681 -13.0681 -12.7546 -12.7546 -12.7545 -12.7545 -8.4816 -8.4816 -8.4816 -8.4816 -8.0929 -8.0929 -8.0929 -8.0929 -4.0526 -4.0526 -4.0526 -4.0526 -3.7768 -3.7768 -3.7768 -3.7768 -3.3973 -3.3973 -3.3973 -3.3973 -3.3477 -3.3477 -3.3476 -3.3476 -3.0535 -3.0535 -3.0535 -3.0535 -2.6151 -2.6151 -2.6151 -2.6151 -0.4974 -0.4974 -0.4973 -0.4973 -0.2012 -0.2012 -0.2012 -0.2012 -0.0609 -0.0609 -0.0609 -0.0609 -0.0073 -0.0073 -0.0073 -0.0073 0.0741 0.0741 0.0741 0.0741 0.7122 0.7122 0.7122 0.7122 0.9719 0.9719 0.9719 0.9719 1.1701 1.1701 1.1701 1.1701 6.3628 6.3628 6.3628 6.3628 6.8693 6.8693 6.8694 6.8694 7.3537 7.3537 7.3538 7.3538 8.0592 8.0592 8.0593 8.0593 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2518 0.1401 ( 10120 PWs) bands (ev): -14.9077 -14.9077 -14.9076 -14.9076 -14.8220 -14.8220 -14.8219 -14.8219 -12.9867 -12.9867 -12.9866 -12.9866 -12.8305 -12.8305 -12.8304 -12.8304 -8.3880 -8.3880 -8.3878 -8.3878 -8.1942 -8.1942 -8.1939 -8.1939 -3.9941 -3.9941 -3.9874 -3.9874 -3.8160 -3.8160 -3.8049 -3.8049 -3.4684 -3.4684 -3.4544 -3.4544 -3.3054 -3.3054 -3.2981 -3.2981 -2.9483 -2.9483 -2.9453 -2.9453 -2.7366 -2.7366 -2.7303 -2.7303 -0.4492 -0.4492 -0.4356 -0.4356 -0.3150 -0.3150 -0.3136 -0.3136 -0.0943 -0.0943 -0.0835 -0.0835 -0.0228 -0.0228 -0.0212 -0.0212 0.3078 0.3078 0.3154 0.3154 0.6371 0.6371 0.6415 0.6415 0.9731 0.9731 0.9796 0.9796 1.0906 1.0906 1.0970 1.0970 6.4944 6.4944 6.4952 6.4952 6.7475 6.7475 6.7492 6.7492 7.4327 7.4327 7.4345 7.4345 7.7551 7.7551 7.7568 7.7568 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 10106 PWs) bands (ev): -15.0171 -15.0171 -14.7965 -14.7965 -14.7433 -14.7433 -14.7421 -14.7421 -13.1532 -13.1532 -12.9128 -12.9128 -12.8280 -12.8280 -12.7678 -12.7678 -8.7811 -8.7811 -8.3279 -8.3279 -8.0729 -8.0729 -7.9401 -7.9401 -4.0702 -4.0702 -3.9523 -3.9523 -3.8818 -3.8818 -3.7506 -3.7506 -3.6279 -3.6279 -3.4681 -3.4681 -3.3949 -3.3949 -3.3538 -3.3538 -3.2680 -3.2680 -2.9957 -2.9957 -2.8324 -2.8324 -2.6170 -2.6170 -0.6416 -0.6416 -0.5509 -0.5509 -0.4004 -0.4004 -0.1762 -0.1762 -0.1414 -0.1414 -0.0675 -0.0675 -0.0079 -0.0079 0.0221 0.0221 0.3856 0.3856 0.4941 0.4941 0.6226 0.6226 0.6753 0.6753 0.8033 0.8033 0.8599 0.8599 0.9056 0.9056 1.2378 1.2378 6.4344 6.4344 6.5204 6.5204 6.6536 6.6536 6.9264 6.9264 7.2193 7.2193 7.7396 7.7396 7.8390 7.8390 7.9568 7.9568 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.1401 ( 10146 PWs) bands (ev): -14.9686 -14.9686 -14.8594 -14.8594 -14.7428 -14.7428 -14.7422 -14.7422 -13.0507 -13.0507 -12.8934 -12.8934 -12.8586 -12.8586 -12.8505 -12.8505 -8.6727 -8.6727 -8.4466 -8.4466 -8.0380 -8.0380 -7.9717 -7.9717 -4.1090 -4.1090 -3.9764 -3.9764 -3.9017 -3.9017 -3.6552 -3.6552 -3.5885 -3.5885 -3.4755 -3.4755 -3.4507 -3.4507 -3.3639 -3.3639 -3.0127 -3.0127 -3.0020 -3.0020 -2.9385 -2.9385 -2.7306 -2.7306 -0.5930 -0.5930 -0.5322 -0.5322 -0.3217 -0.3217 -0.2852 -0.2852 -0.2067 -0.2067 -0.0663 -0.0663 0.0088 0.0088 0.0753 0.0753 0.2881 0.2881 0.5070 0.5070 0.6165 0.6165 0.6748 0.6748 0.8754 0.8754 0.8858 0.8858 0.9497 0.9497 1.1210 1.1210 6.4499 6.4499 6.5439 6.5439 6.6459 6.6459 7.0748 7.0748 7.1329 7.1329 7.3593 7.3593 8.0026 8.0026 8.0209 8.0209 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1259-0.0000 ( 10136 PWs) bands (ev): -14.9867 -14.9867 -14.8127 -14.8127 -14.7808 -14.7808 -14.7228 -14.7228 -13.1273 -13.1273 -12.9694 -12.9694 -12.7987 -12.7987 -12.7682 -12.7682 -8.6911 -8.6911 -8.2579 -8.2579 -8.2059 -8.2059 -7.9678 -7.9678 -4.0785 -4.0785 -3.9809 -3.9809 -3.9366 -3.9366 -3.7386 -3.7386 -3.5587 -3.5587 -3.4282 -3.4282 -3.3878 -3.3878 -3.3384 -3.3384 -3.2899 -3.2899 -3.0617 -3.0617 -2.7904 -2.7904 -2.6445 -2.6445 -0.6116 -0.6116 -0.4134 -0.4134 -0.3933 -0.3933 -0.1851 -0.1851 -0.0924 -0.0924 -0.0778 -0.0778 -0.0484 -0.0484 0.0146 0.0146 0.3091 0.3091 0.3374 0.3374 0.6356 0.6356 0.6579 0.6579 0.8439 0.8439 0.8953 0.8953 0.9695 0.9695 1.1987 1.1987 6.4253 6.4253 6.4962 6.4962 6.6473 6.6473 6.9788 6.9788 7.1941 7.1941 7.7225 7.7225 7.8216 7.8216 8.0659 8.0659 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1259 0.1401 ( 10135 PWs) bands (ev): -14.9411 -14.9411 -14.8391 -14.8391 -14.7912 -14.7912 -14.7463 -14.7463 -13.0326 -13.0326 -12.9263 -12.9263 -12.8563 -12.8563 -12.8387 -12.8387 -8.5877 -8.5877 -8.3717 -8.3717 -8.1467 -8.1467 -8.0277 -8.0277 -4.0966 -4.0966 -3.9928 -3.9928 -3.9076 -3.9076 -3.6575 -3.6575 -3.6026 -3.6026 -3.4925 -3.4925 -3.4088 -3.4088 -3.3312 -3.3312 -3.0673 -3.0673 -3.0028 -3.0028 -2.9026 -2.9026 -2.7618 -2.7618 -0.5587 -0.5587 -0.4255 -0.4255 -0.3405 -0.3405 -0.2756 -0.2756 -0.1794 -0.1794 -0.0936 -0.0936 0.0084 0.0084 0.0686 0.0686 0.2449 0.2449 0.4840 0.4840 0.5438 0.5438 0.6599 0.6599 0.8483 0.8483 0.9399 0.9399 0.9840 0.9840 1.1151 1.1151 6.4494 6.4494 6.5502 6.5502 6.6136 6.6136 6.9601 6.9601 7.2436 7.2436 7.4923 7.4923 7.8737 7.8737 8.0013 8.0013 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2518 0.0000 ( 10164 PWs) bands (ev): -14.9076 -14.9076 -14.9076 -14.9076 -14.7459 -14.7459 -14.7459 -14.7459 -13.0580 -13.0580 -13.0580 -13.0580 -12.7747 -12.7747 -12.7747 -12.7747 -8.4633 -8.4633 -8.4629 -8.4629 -8.0989 -8.0989 -8.0986 -8.0986 -4.0764 -4.0764 -4.0729 -4.0729 -3.8324 -3.8324 -3.8244 -3.8244 -3.4740 -3.4740 -3.4674 -3.4674 -3.3369 -3.3369 -3.3250 -3.3250 -3.2109 -3.2109 -3.2070 -3.2070 -2.7173 -2.7173 -2.7116 -2.7116 -0.4776 -0.4776 -0.4697 -0.4697 -0.2487 -0.2487 -0.2411 -0.2411 -0.1006 -0.1006 -0.0922 -0.0922 0.0781 0.0781 0.0855 0.0855 0.1166 0.1166 0.1432 0.1432 0.6342 0.6342 0.6416 0.6416 0.8908 0.8908 0.9101 0.9101 1.0880 1.0880 1.1028 1.1028 6.4466 6.4466 6.4484 6.4484 6.7576 6.7576 6.7628 6.7628 7.4617 7.4617 7.4695 7.4695 7.9993 7.9993 8.0005 8.0005 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.2518 0.1401 ( 10136 PWs) bands (ev): -14.8738 -14.8738 -14.8678 -14.8678 -14.7938 -14.7938 -14.7869 -14.7869 -12.9928 -12.9928 -12.9758 -12.9758 -12.8514 -12.8514 -12.8348 -12.8348 -8.3854 -8.3854 -8.3657 -8.3657 -8.2032 -8.2032 -8.1844 -8.1844 -4.0899 -4.0899 -3.9843 -3.9843 -3.9363 -3.9363 -3.6609 -3.6609 -3.6050 -3.6050 -3.4675 -3.4675 -3.4188 -3.4188 -3.2898 -3.2898 -3.1121 -3.1121 -3.0091 -3.0091 -2.8614 -2.8614 -2.8091 -2.8091 -0.4536 -0.4536 -0.4024 -0.4024 -0.3324 -0.3324 -0.2849 -0.2849 -0.1255 -0.1255 -0.0730 -0.0730 -0.0413 -0.0413 0.0852 0.0852 0.1605 0.1605 0.4397 0.4397 0.4909 0.4909 0.6425 0.6425 0.8450 0.8450 0.9913 0.9913 1.0131 1.0131 1.0957 1.0957 6.4472 6.4472 6.5765 6.5765 6.5976 6.5976 6.8034 6.8034 7.4079 7.4079 7.6718 7.6718 7.7440 7.7440 7.8956 7.8956 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 10130 PWs) bands (ev): -14.8971 -14.8971 -14.7158 -14.7158 -14.6988 -14.6988 -14.6755 -14.6755 -13.1045 -13.1045 -12.9145 -12.9145 -12.8773 -12.8773 -12.8217 -12.8217 -8.6593 -8.6593 -8.2628 -8.2628 -8.0862 -8.0862 -8.0802 -8.0802 -4.1139 -4.1139 -4.0015 -4.0015 -3.8951 -3.8951 -3.8876 -3.8876 -3.8047 -3.8047 -3.7981 -3.7981 -3.5769 -3.5769 -3.3507 -3.3507 -3.3130 -3.3130 -3.2196 -3.2196 -3.0141 -3.0141 -2.8340 -2.8340 -0.5010 -0.5010 -0.4517 -0.4517 -0.3031 -0.3031 -0.2641 -0.2641 -0.1640 -0.1640 -0.1011 -0.1011 -0.0086 -0.0086 0.1570 0.1570 0.3276 0.3276 0.5100 0.5100 0.5483 0.5483 0.5991 0.5991 0.6434 0.6434 0.6765 0.6765 0.7027 0.7027 1.0275 1.0275 6.4153 6.4153 6.5431 6.5431 6.6066 6.6066 7.0006 7.0006 7.1228 7.1228 7.7888 7.7888 7.8860 7.8860 7.9581 7.9581 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.1401 ( 10153 PWs) bands (ev): -14.8565 -14.8565 -14.7666 -14.7666 -14.6927 -14.6927 -14.6809 -14.6809 -13.0293 -13.0293 -12.9073 -12.9073 -12.8871 -12.8871 -12.8869 -12.8869 -8.5648 -8.5648 -8.3670 -8.3670 -8.0846 -8.0846 -8.0817 -8.0817 -4.1856 -4.1856 -4.1426 -4.1426 -3.8396 -3.8396 -3.8284 -3.8284 -3.7696 -3.7696 -3.5901 -3.5901 -3.5620 -3.5620 -3.4559 -3.4559 -3.2693 -3.2693 -3.1701 -3.1701 -3.0456 -3.0456 -2.9060 -2.9060 -0.5387 -0.5387 -0.5087 -0.5087 -0.3718 -0.3718 -0.2401 -0.2401 -0.1273 -0.1273 -0.0862 -0.0862 0.0735 0.0735 0.1043 0.1043 0.3315 0.3315 0.4204 0.4204 0.5088 0.5088 0.5476 0.5476 0.6873 0.6873 0.8107 0.8107 0.8349 0.8349 0.9045 0.9045 6.4982 6.4982 6.5485 6.5485 6.6239 6.6239 6.9733 6.9733 7.2728 7.2728 7.4909 7.4909 7.8943 7.8943 7.9510 7.9510 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1259-0.0000 ( 10168 PWs) bands (ev): -14.8737 -14.8737 -14.7425 -14.7425 -14.7049 -14.7049 -14.6673 -14.6673 -13.0854 -13.0854 -12.9644 -12.9644 -12.8489 -12.8489 -12.8230 -12.8230 -8.5912 -8.5912 -8.2235 -8.2235 -8.2167 -8.2167 -8.0494 -8.0494 -4.1654 -4.1654 -4.1101 -4.1101 -3.9699 -3.9699 -3.9118 -3.9118 -3.6604 -3.6604 -3.6406 -3.6406 -3.5573 -3.5573 -3.3668 -3.3668 -3.3070 -3.3070 -3.2399 -3.2399 -2.9925 -2.9925 -2.8536 -2.8536 -0.5683 -0.5683 -0.4366 -0.4366 -0.3377 -0.3377 -0.3153 -0.3153 -0.1451 -0.1451 -0.1264 -0.1264 0.0613 0.0613 0.1611 0.1611 0.2843 0.2843 0.4439 0.4439 0.5134 0.5134 0.5445 0.5445 0.6806 0.6806 0.7235 0.7235 0.8165 0.8165 1.0412 1.0412 6.4606 6.4606 6.5246 6.5246 6.6232 6.6232 6.8783 6.8783 7.3187 7.3187 7.8309 7.8309 7.8590 7.8590 7.9408 7.9408 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1259 0.1401 ( 10160 PWs) bands (ev): -14.8356 -14.8356 -14.7519 -14.7519 -14.7241 -14.7241 -14.6864 -14.6864 -13.0168 -13.0168 -12.9344 -12.9344 -12.8907 -12.8907 -12.8720 -12.8720 -8.5023 -8.5023 -8.3155 -8.3155 -8.1809 -8.1809 -8.0939 -8.0939 -4.2020 -4.2020 -4.1436 -4.1436 -4.0009 -4.0009 -3.8755 -3.8755 -3.6162 -3.6162 -3.5272 -3.5272 -3.4939 -3.4939 -3.4490 -3.4490 -3.2805 -3.2805 -3.1403 -3.1403 -3.0708 -3.0708 -2.9352 -2.9352 -0.5927 -0.5927 -0.4893 -0.4893 -0.3413 -0.3413 -0.2505 -0.2505 -0.1909 -0.1909 -0.1354 -0.1354 0.0566 0.0566 0.1228 0.1228 0.2990 0.2990 0.4314 0.4314 0.4907 0.4907 0.5610 0.5610 0.7024 0.7024 0.8133 0.8133 0.8783 0.8783 0.9457 0.9457 6.4809 6.4809 6.5536 6.5536 6.6327 6.6327 6.9140 6.9140 7.4015 7.4015 7.5872 7.5872 7.9046 7.9046 7.9189 7.9189 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2518-0.0000 ( 10150 PWs) bands (ev): -14.8135 -14.8135 -14.8134 -14.8134 -14.6814 -14.6814 -14.6813 -14.6813 -13.0332 -13.0332 -13.0331 -13.0331 -12.8295 -12.8295 -12.8295 -12.8295 -8.4201 -8.4201 -8.4195 -8.4195 -8.1171 -8.1171 -8.1165 -8.1165 -4.1979 -4.1979 -4.1932 -4.1932 -3.9639 -3.9639 -3.9576 -3.9576 -3.5511 -3.5511 -3.5369 -3.5369 -3.4652 -3.4652 -3.4580 -3.4580 -3.2965 -3.2965 -3.2840 -3.2840 -2.9212 -2.9212 -2.9170 -2.9170 -0.5070 -0.5070 -0.5005 -0.5005 -0.3975 -0.3975 -0.3952 -0.3952 -0.1546 -0.1546 -0.1404 -0.1404 0.1876 0.1876 0.1937 0.1937 0.2773 0.2773 0.2879 0.2879 0.4965 0.4965 0.5138 0.5138 0.7126 0.7126 0.7408 0.7408 0.9738 0.9738 0.9959 0.9959 6.5487 6.5487 6.5533 6.5533 6.6592 6.6592 6.6626 6.6626 7.6411 7.6411 7.6482 7.6482 7.9137 7.9137 7.9172 7.9172 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.2518 0.1401 ( 10174 PWs) bands (ev): -14.7870 -14.7870 -14.7786 -14.7786 -14.7216 -14.7216 -14.7123 -14.7123 -12.9913 -12.9913 -12.9689 -12.9689 -12.8895 -12.8895 -12.8675 -12.8675 -8.3608 -8.3608 -8.3340 -8.3340 -8.2089 -8.2089 -8.1834 -8.1834 -4.2163 -4.2163 -4.1390 -4.1390 -4.0809 -4.0809 -3.9187 -3.9187 -3.5382 -3.5382 -3.4532 -3.4532 -3.4475 -3.4475 -3.4144 -3.4144 -3.3279 -3.3279 -3.1268 -3.1268 -3.0542 -3.0542 -2.9889 -2.9889 -0.5972 -0.5972 -0.4468 -0.4468 -0.3793 -0.3793 -0.3382 -0.3382 -0.2489 -0.2489 -0.0718 -0.0718 0.0351 0.0351 0.1197 0.1197 0.2671 0.2671 0.3912 0.3912 0.5028 0.5028 0.5658 0.5658 0.7253 0.7253 0.8326 0.8326 0.9182 0.9182 0.9772 0.9772 6.4908 6.4908 6.5445 6.5445 6.6387 6.6387 6.8448 6.8448 7.5508 7.5508 7.7433 7.7433 7.7958 7.7958 7.9173 7.9173 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 10190 PWs) bands (ev): -14.7645 -14.7645 -14.6907 -14.6907 -14.6410 -14.6410 -14.6257 -14.6257 -13.0350 -13.0350 -12.9532 -12.9532 -12.9105 -12.9105 -12.8801 -12.8801 -8.4824 -8.4824 -8.2766 -8.2766 -8.1857 -8.1857 -8.1227 -8.1227 -4.1557 -4.1557 -4.1341 -4.1341 -4.0847 -4.0847 -4.0781 -4.0781 -3.8126 -3.8126 -3.7128 -3.7128 -3.6685 -3.6685 -3.5785 -3.5785 -3.3994 -3.3994 -3.1347 -3.1347 -3.1158 -3.1158 -3.0663 -3.0663 -0.4568 -0.4568 -0.4224 -0.4224 -0.3361 -0.3361 -0.2453 -0.2453 -0.1852 -0.1852 -0.1695 -0.1695 0.1258 0.1258 0.2384 0.2384 0.3950 0.3950 0.4477 0.4477 0.4641 0.4641 0.5096 0.5096 0.5310 0.5310 0.5530 0.5530 0.6212 0.6212 0.7090 0.7090 6.4676 6.4676 6.5220 6.5220 6.6679 6.6679 6.8027 6.8027 7.4161 7.4161 7.6952 7.6952 7.8441 7.8441 7.9227 7.9227 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1401 ( 10166 PWs) bands (ev): -14.7357 -14.7357 -14.6747 -14.6747 -14.6743 -14.6743 -14.6421 -14.6421 -12.9941 -12.9941 -12.9421 -12.9421 -12.9219 -12.9219 -12.9157 -12.9157 -8.4113 -8.4113 -8.2632 -8.2632 -8.2395 -8.2395 -8.1626 -8.1626 -4.2261 -4.2261 -4.2204 -4.2204 -4.1154 -4.1154 -4.1081 -4.1081 -3.6926 -3.6926 -3.6106 -3.6106 -3.5989 -3.5989 -3.5231 -3.5231 -3.3203 -3.3203 -3.2067 -3.2067 -3.1258 -3.1258 -3.1081 -3.1081 -0.5427 -0.5427 -0.5331 -0.5331 -0.4060 -0.4060 -0.3915 -0.3915 -0.0551 -0.0551 0.0661 0.0661 0.0816 0.0816 0.1141 0.1141 0.3519 0.3519 0.3704 0.3704 0.4111 0.4111 0.5137 0.5137 0.6114 0.6114 0.6678 0.6678 0.6829 0.6829 0.7619 0.7619 6.5699 6.5699 6.6248 6.6248 6.6454 6.6454 6.8008 6.8008 7.4267 7.4267 7.6326 7.6326 7.6740 7.6740 7.7934 7.7934 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1259-0.0000 ( 10154 PWs) bands (ev): -14.7542 -14.7542 -14.7024 -14.7024 -14.6374 -14.6374 -14.6261 -14.6261 -13.0270 -13.0270 -12.9723 -12.9723 -12.9019 -12.9019 -12.8835 -12.8835 -8.4526 -8.4526 -8.3095 -8.3095 -8.1692 -8.1692 -8.1219 -8.1219 -4.2786 -4.2786 -4.2676 -4.2676 -4.0640 -4.0640 -4.0451 -4.0451 -3.7370 -3.7370 -3.6529 -3.6529 -3.5936 -3.5936 -3.4949 -3.4949 -3.3737 -3.3737 -3.1647 -3.1647 -3.1061 -3.1061 -3.0771 -3.0771 -0.5648 -0.5648 -0.4825 -0.4825 -0.4217 -0.4217 -0.3619 -0.3619 -0.2141 -0.2141 -0.1954 -0.1954 0.2299 0.2299 0.2879 0.2879 0.3049 0.3049 0.3621 0.3621 0.4528 0.4528 0.5175 0.5175 0.5548 0.5548 0.5944 0.5944 0.7540 0.7540 0.8453 0.8453 6.4904 6.4904 6.4926 6.4926 6.7071 6.7071 6.7719 6.7719 7.5299 7.5299 7.7448 7.7448 7.8503 7.8503 7.8940 7.8940 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1259 0.1401 ( 10166 PWs) bands (ev): -14.7269 -14.7269 -14.6838 -14.6838 -14.6688 -14.6688 -14.6456 -14.6456 -12.9896 -12.9896 -12.9536 -12.9536 -12.9222 -12.9222 -12.9142 -12.9142 -8.3850 -8.3850 -8.2645 -8.2645 -8.2435 -8.2435 -8.1705 -8.1705 -4.2855 -4.2855 -4.2400 -4.2400 -4.1833 -4.1833 -4.1231 -4.1231 -3.5970 -3.5970 -3.5865 -3.5865 -3.5135 -3.5135 -3.4621 -3.4621 -3.3174 -3.3174 -3.2100 -3.2100 -3.1414 -3.1414 -3.1259 -3.1259 -0.6469 -0.6469 -0.5442 -0.5442 -0.5026 -0.5026 -0.4270 -0.4270 -0.0780 -0.0780 -0.0493 -0.0493 0.1215 0.1215 0.1434 0.1434 0.3339 0.3339 0.4145 0.4145 0.4780 0.4780 0.5076 0.5076 0.6264 0.6264 0.6779 0.6779 0.7498 0.7498 0.7822 0.7822 6.5475 6.5475 6.6172 6.6172 6.6814 6.6814 6.8047 6.8047 7.5478 7.5478 7.6645 7.6645 7.7583 7.7583 7.8034 7.8034 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2518-0.0000 ( 10160 PWs) bands (ev): -14.7289 -14.7289 -14.7288 -14.7288 -14.6303 -14.6303 -14.6302 -14.6302 -13.0039 -13.0039 -13.0039 -13.0039 -12.8915 -12.8915 -12.8914 -12.8914 -8.3823 -8.3823 -8.3815 -8.3815 -8.1380 -8.1380 -8.1373 -8.1373 -4.3450 -4.3450 -4.3395 -4.3395 -4.0837 -4.0837 -4.0778 -4.0778 -3.5687 -3.5687 -3.5608 -3.5608 -3.5579 -3.5579 -3.5436 -3.5436 -3.2577 -3.2577 -3.2495 -3.2495 -3.0997 -3.0997 -3.0835 -3.0835 -0.6151 -0.6151 -0.5880 -0.5880 -0.5014 -0.5014 -0.4662 -0.4662 -0.2396 -0.2396 -0.2192 -0.2192 0.2808 0.2808 0.2939 0.2939 0.3405 0.3405 0.3529 0.3529 0.4809 0.4809 0.5048 0.5048 0.5521 0.5521 0.5601 0.5601 0.8941 0.8941 0.9132 0.9132 6.5105 6.5105 6.5130 6.5130 6.7113 6.7113 6.7152 6.7152 7.7553 7.7553 7.7585 7.7585 7.8331 7.8331 7.8368 7.8368 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.2518 0.1401 ( 10176 PWs) bands (ev): -14.7075 -14.7075 -14.7033 -14.7033 -14.6584 -14.6584 -14.6540 -14.6540 -12.9797 -12.9797 -12.9692 -12.9692 -12.9235 -12.9235 -12.9131 -12.9131 -8.3300 -8.3300 -8.3172 -8.3172 -8.2077 -8.2077 -8.1955 -8.1955 -4.3241 -4.3241 -4.2813 -4.2813 -4.2159 -4.2159 -4.1504 -4.1504 -3.5072 -3.5072 -3.4906 -3.4906 -3.4698 -3.4698 -3.4396 -3.4396 -3.3047 -3.3047 -3.2119 -3.2119 -3.1761 -3.1761 -3.1425 -3.1425 -0.7116 -0.7116 -0.6060 -0.6060 -0.5638 -0.5638 -0.4998 -0.4998 -0.1290 -0.1290 -0.0345 -0.0345 0.1355 0.1355 0.1656 0.1656 0.3748 0.3748 0.3796 0.3796 0.4887 0.4887 0.5393 0.5393 0.6432 0.6432 0.6606 0.6606 0.8038 0.8038 0.8203 0.8203 6.5414 6.5414 6.6331 6.6331 6.6879 6.6879 6.8112 6.8112 7.6784 7.6785 7.7432 7.7432 7.7668 7.7668 7.8220 7.8220 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.0000 0.1401 ( 10146 PWs) bands (ev): -14.9686 -14.9686 -14.8594 -14.8594 -14.7428 -14.7428 -14.7422 -14.7422 -13.0507 -13.0507 -12.8934 -12.8934 -12.8585 -12.8585 -12.8505 -12.8505 -8.6727 -8.6727 -8.4466 -8.4466 -8.0380 -8.0380 -7.9717 -7.9717 -4.1090 -4.1090 -3.9764 -3.9764 -3.9017 -3.9017 -3.6552 -3.6552 -3.5885 -3.5885 -3.4755 -3.4755 -3.4507 -3.4507 -3.3639 -3.3639 -3.0127 -3.0127 -3.0020 -3.0020 -2.9385 -2.9385 -2.7305 -2.7305 -0.5930 -0.5930 -0.5322 -0.5322 -0.3218 -0.3218 -0.2852 -0.2852 -0.2066 -0.2066 -0.0662 -0.0662 0.0088 0.0088 0.0752 0.0752 0.2881 0.2881 0.5070 0.5070 0.6165 0.6165 0.6748 0.6748 0.8755 0.8755 0.8858 0.8858 0.9497 0.9497 1.1211 1.1211 6.4500 6.4500 6.5439 6.5439 6.6459 6.6459 7.0748 7.0748 7.1329 7.1329 7.3593 7.3593 8.0026 8.0026 8.0209 8.0209 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.1259 0.1401 ( 10135 PWs) bands (ev): -14.9411 -14.9411 -14.8391 -14.8391 -14.7912 -14.7912 -14.7463 -14.7463 -13.0326 -13.0326 -12.9263 -12.9263 -12.8563 -12.8563 -12.8387 -12.8387 -8.5877 -8.5877 -8.3717 -8.3717 -8.1467 -8.1467 -8.0277 -8.0277 -4.0966 -4.0966 -3.9929 -3.9929 -3.9076 -3.9076 -3.6575 -3.6575 -3.6026 -3.6026 -3.4925 -3.4925 -3.4088 -3.4088 -3.3312 -3.3312 -3.0673 -3.0673 -3.0029 -3.0029 -2.9026 -2.9026 -2.7618 -2.7618 -0.5587 -0.5587 -0.4255 -0.4255 -0.3406 -0.3406 -0.2756 -0.2756 -0.1793 -0.1793 -0.0936 -0.0936 0.0084 0.0084 0.0685 0.0685 0.2449 0.2449 0.4840 0.4840 0.5438 0.5438 0.6599 0.6599 0.8483 0.8483 0.9399 0.9399 0.9840 0.9840 1.1151 1.1151 6.4494 6.4494 6.5502 6.5502 6.6136 6.6136 6.9601 6.9601 7.2435 7.2435 7.4923 7.4923 7.8737 7.8737 8.0013 8.0013 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.2518 0.1401 ( 10136 PWs) bands (ev): -14.8738 -14.8738 -14.8678 -14.8678 -14.7938 -14.7938 -14.7869 -14.7869 -12.9928 -12.9928 -12.9759 -12.9759 -12.8515 -12.8515 -12.8348 -12.8348 -8.3854 -8.3854 -8.3657 -8.3657 -8.2032 -8.2032 -8.1845 -8.1845 -4.0899 -4.0899 -3.9843 -3.9843 -3.9363 -3.9363 -3.6609 -3.6609 -3.6050 -3.6050 -3.4675 -3.4675 -3.4188 -3.4188 -3.2898 -3.2898 -3.1121 -3.1121 -3.0091 -3.0091 -2.8615 -2.8615 -2.8091 -2.8091 -0.4536 -0.4536 -0.4024 -0.4024 -0.3324 -0.3324 -0.2849 -0.2849 -0.1255 -0.1255 -0.0730 -0.0730 -0.0413 -0.0413 0.0852 0.0852 0.1606 0.1606 0.4397 0.4397 0.4909 0.4909 0.6425 0.6425 0.8450 0.8450 0.9913 0.9913 1.0131 1.0131 1.0957 1.0957 6.4472 6.4472 6.5765 6.5765 6.5976 6.5976 6.8035 6.8035 7.4079 7.4079 7.6718 7.6718 7.7441 7.7441 7.8956 7.8956 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.0000 0.1401 ( 10153 PWs) bands (ev): -14.8565 -14.8565 -14.7666 -14.7666 -14.6927 -14.6927 -14.6808 -14.6808 -13.0293 -13.0293 -12.9073 -12.9073 -12.8871 -12.8871 -12.8868 -12.8868 -8.5648 -8.5648 -8.3670 -8.3670 -8.0847 -8.0847 -8.0817 -8.0817 -4.1856 -4.1856 -4.1426 -4.1426 -3.8397 -3.8397 -3.8284 -3.8284 -3.7696 -3.7696 -3.5901 -3.5901 -3.5620 -3.5620 -3.4559 -3.4559 -3.2693 -3.2693 -3.1702 -3.1702 -3.0456 -3.0456 -2.9060 -2.9060 -0.5387 -0.5387 -0.5087 -0.5087 -0.3718 -0.3718 -0.2401 -0.2401 -0.1273 -0.1273 -0.0862 -0.0862 0.0735 0.0735 0.1043 0.1043 0.3315 0.3315 0.4204 0.4204 0.5088 0.5088 0.5476 0.5476 0.6873 0.6873 0.8107 0.8107 0.8349 0.8349 0.9045 0.9045 6.4983 6.4983 6.5485 6.5485 6.6238 6.6238 6.9733 6.9733 7.2728 7.2728 7.4909 7.4909 7.8943 7.8943 7.9511 7.9511 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2857-0.1259 0.1401 ( 10160 PWs) bands (ev): -14.8356 -14.8356 -14.7519 -14.7519 -14.7241 -14.7241 -14.6864 -14.6864 -13.0168 -13.0168 -12.9344 -12.9344 -12.8907 -12.8907 -12.8720 -12.8720 -8.5023 -8.5023 -8.3155 -8.3155 -8.1809 -8.1809 -8.0939 -8.0939 -4.2020 -4.2020 -4.1436 -4.1436 -4.0009 -4.0009 -3.8755 -3.8755 -3.6162 -3.6162 -3.5272 -3.5272 -3.4939 -3.4939 -3.4490 -3.4490 -3.2805 -3.2805 -3.1403 -3.1403 -3.0708 -3.0708 -2.9352 -2.9352 -0.5927 -0.5927 -0.4893 -0.4893 -0.3413 -0.3413 -0.2505 -0.2505 -0.1909 -0.1909 -0.1354 -0.1354 0.0566 0.0566 0.1228 0.1228 0.2991 0.2991 0.4314 0.4314 0.4907 0.4907 0.5610 0.5610 0.7024 0.7024 0.8133 0.8133 0.8783 0.8783 0.9457 0.9457 6.4810 6.4810 6.5536 6.5536 6.6326 6.6326 6.9140 6.9140 7.4015 7.4015 7.5872 7.5872 7.9046 7.9046 7.9189 7.9189 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2857 0.2518 0.1401 ( 10174 PWs) bands (ev): -14.7870 -14.7870 -14.7786 -14.7786 -14.7217 -14.7217 -14.7122 -14.7122 -12.9913 -12.9913 -12.9689 -12.9689 -12.8895 -12.8895 -12.8674 -12.8674 -8.3608 -8.3608 -8.3340 -8.3340 -8.2089 -8.2089 -8.1835 -8.1835 -4.2163 -4.2163 -4.1390 -4.1390 -4.0809 -4.0809 -3.9187 -3.9187 -3.5382 -3.5382 -3.4532 -3.4532 -3.4475 -3.4475 -3.4144 -3.4144 -3.3279 -3.3279 -3.1269 -3.1269 -3.0542 -3.0542 -2.9889 -2.9889 -0.5972 -0.5972 -0.4468 -0.4468 -0.3794 -0.3794 -0.3382 -0.3382 -0.2488 -0.2488 -0.0718 -0.0718 0.0351 0.0351 0.1197 0.1197 0.2671 0.2671 0.3912 0.3912 0.5028 0.5028 0.5658 0.5658 0.7253 0.7253 0.8325 0.8325 0.9182 0.9182 0.9773 0.9773 6.4908 6.4908 6.5445 6.5445 6.6387 6.6387 6.8448 6.8448 7.5508 7.5508 7.7433 7.7433 7.7958 7.7958 7.9173 7.9173 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4286 0.0000 0.1401 ( 10166 PWs) bands (ev): -14.7357 -14.7357 -14.6747 -14.6747 -14.6743 -14.6743 -14.6421 -14.6421 -12.9941 -12.9941 -12.9421 -12.9421 -12.9220 -12.9220 -12.9156 -12.9156 -8.4113 -8.4113 -8.2632 -8.2632 -8.2395 -8.2395 -8.1626 -8.1626 -4.2260 -4.2260 -4.2204 -4.2204 -4.1155 -4.1155 -4.1080 -4.1080 -3.6926 -3.6926 -3.6106 -3.6106 -3.5989 -3.5989 -3.5231 -3.5231 -3.3202 -3.3202 -3.2067 -3.2067 -3.1258 -3.1258 -3.1081 -3.1081 -0.5427 -0.5427 -0.5331 -0.5331 -0.4060 -0.4060 -0.3915 -0.3915 -0.0551 -0.0551 0.0661 0.0661 0.0817 0.0817 0.1141 0.1141 0.3519 0.3519 0.3704 0.3704 0.4111 0.4111 0.5137 0.5137 0.6114 0.6114 0.6679 0.6679 0.6830 0.6830 0.7618 0.7618 6.5699 6.5699 6.6247 6.6247 6.6454 6.6454 6.8009 6.8009 7.4267 7.4267 7.6326 7.6326 7.6740 7.6740 7.7934 7.7934 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4286-0.1259 0.1401 ( 10166 PWs) bands (ev): -14.7269 -14.7269 -14.6839 -14.6839 -14.6688 -14.6688 -14.6455 -14.6455 -12.9896 -12.9896 -12.9536 -12.9536 -12.9223 -12.9223 -12.9142 -12.9142 -8.3850 -8.3850 -8.2645 -8.2645 -8.2435 -8.2435 -8.1706 -8.1706 -4.2856 -4.2856 -4.2400 -4.2400 -4.1832 -4.1832 -4.1231 -4.1231 -3.5969 -3.5969 -3.5865 -3.5865 -3.5135 -3.5135 -3.4621 -3.4621 -3.3174 -3.3174 -3.2100 -3.2100 -3.1414 -3.1414 -3.1259 -3.1259 -0.6469 -0.6469 -0.5442 -0.5442 -0.5026 -0.5026 -0.4270 -0.4270 -0.0780 -0.0780 -0.0493 -0.0493 0.1215 0.1215 0.1434 0.1434 0.3339 0.3339 0.4145 0.4145 0.4780 0.4780 0.5076 0.5076 0.6264 0.6264 0.6779 0.6779 0.7498 0.7498 0.7821 0.7821 6.5476 6.5476 6.6172 6.6172 6.6814 6.6814 6.8047 6.8047 7.5478 7.5478 7.6645 7.6645 7.7583 7.7583 7.8035 7.8035 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 0.0000 0.0000 0.0000 0.0000 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 =-0.4286 0.2518 0.1401 ( 10176 PWs) bands (ev): -14.7075 -14.7075 -14.7034 -14.7034 -14.6585 -14.6585 -14.6539 -14.6539 -12.9797 -12.9797 -12.9692 -12.9692 -12.9235 -12.9235 -12.9131 -12.9131 -8.3301 -8.3301 -8.3171 -8.3171 -8.2076 -8.2076 -8.1956 -8.1956 -4.3241 -4.3241 -4.2813 -4.2813 -4.2159 -4.2159 -4.1504 -4.1504 -3.5072 -3.5072 -3.4906 -3.4906 -3.4698 -3.4698 -3.4395 -3.4395 -3.3047 -3.3047 -3.2119 -3.2119 -3.1761 -3.1761 -3.1425 -3.1425 -0.7116 -0.7116 -0.6060 -0.6060 -0.5638 -0.5638 -0.4998 -0.4998 -0.1289 -0.1289 -0.0345 -0.0345 0.1355 0.1355 0.1656 0.1656 0.3748 0.3748 0.3796 0.3796 0.4887 0.4887 0.5393 0.5393 0.6433 0.6433 0.6606 0.6606 0.8038 0.8038 0.8203 0.8203 6.5414 6.5414 6.6330 6.6330 6.6879 6.6879 6.8112 6.8112 7.6784 7.6784 7.7433 7.7433 7.7668 7.7668 7.8219 7.8219 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 0.0000 0.0000 0.0000 0.0000 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 2.2970 ev ! total energy = -336.13948540 Ry Harris-Foulkes estimate = -336.13948540 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.87911130 Ry hartree contribution = 65.97904561 Ry xc contribution = -110.38345946 Ry ewald contribution = -221.85596025 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H2CCl2.save init_run : 5.58s CPU 5.78s WALL ( 1 calls) electrons : 140.71s CPU 142.22s WALL ( 1 calls) Called by init_run: wfcinit : 5.13s CPU 5.25s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 121.11s CPU 122.36s WALL ( 8 calls) sum_band : 18.51s CPU 18.68s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 0.97s CPU 1.00s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.26s WALL ( 561 calls) cegterg : 117.63s CPU 118.74s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.62s WALL ( 264 calls) addusdens : 0.35s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 83.08s CPU 84.10s WALL ( 949 calls) s_psi : 6.13s CPU 6.11s WALL ( 949 calls) g_psi : 0.08s CPU 0.08s WALL ( 652 calls) cdiaghg : 21.82s CPU 21.78s WALL ( 916 calls) cegterg:over : 4.85s CPU 4.94s WALL ( 652 calls) cegterg:upda : 2.44s CPU 2.49s WALL ( 652 calls) cegterg:last : 0.97s CPU 1.02s WALL ( 264 calls) cdiaghg:chol : 0.97s CPU 0.90s WALL ( 916 calls) cdiaghg:inve : 0.55s CPU 0.61s WALL ( 916 calls) cdiaghg:para : 1.40s CPU 1.45s WALL ( 1832 calls) Called by h_psi: h_psi:vloc : 71.15s CPU 72.15s WALL ( 949 calls) h_psi:vnl : 11.81s CPU 11.81s WALL ( 949 calls) add_vuspsi : 5.89s CPU 5.92s WALL ( 949 calls) General routines calbec : 8.03s CPU 7.99s WALL ( 1213 calls) fft : 0.23s CPU 0.23s WALL ( 263 calls) ffts : 0.04s CPU 0.05s WALL ( 68 calls) fftw : 81.16s CPU 82.25s WALL ( 345500 calls) interpolate : 0.11s CPU 0.11s WALL ( 68 calls) Parallel routines fft_scatter : 58.68s CPU 58.95s WALL ( 345831 calls) PWSCF : 2m36.75s CPU 2m41.67s WALL This run was terminated on: 6:11:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=