Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:57 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 86 49 14 6808 2955 440 Max 87 50 15 6818 2986 443 Sum 3111 1791 509 245259 106893 15881 bravais-lattice index = 14 lattice parameter (alat) = 11.4376 a.u. unit-cell volume = 2456.3126 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.437594 celldm(2)= 1.000000 celldm(3)= 1.871206 celldm(4)= 0.246908 celldm(5)= 0.246908 celldm(6)= 0.395775 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.395775 0.918348 0.000000 ) a(3) = ( 0.462016 0.303983 1.787609 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.430964 -0.185169 ) b(2) = ( 0.000000 1.088912 -0.185169 ) b(3) = ( 0.000000 0.000000 0.559406 ) 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 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. # 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) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1864688), wk = 0.0416667 k( 3) = ( 0.0000000 0.2722281 -0.0462923), wk = 0.0416667 k( 4) = ( 0.0000000 0.2722281 0.1401765), wk = 0.0416667 k( 5) = ( 0.0000000 0.2722281 -0.2327611), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5444562 0.0925846), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5444562 0.2790534), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1077411 -0.0462923), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1077411 0.1401765), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1077411 -0.2327611), wk = 0.0416667 k( 11) = ( 0.2500000 0.1644870 -0.0925846), wk = 0.0416667 k( 12) = ( 0.2500000 0.1644870 0.0938841), wk = 0.0416667 k( 13) = ( 0.2500000 0.1644870 -0.2790534), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6521973 0.0462923), wk = 0.0416667 k( 15) = ( 0.2500000 -0.6521973 0.2327611), wk = 0.0416667 k( 16) = ( 0.2500000 -0.6521973 -0.1401765), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3799692 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3799692 0.1864688), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3799692 -0.1864688), wk = 0.0416667 k( 20) = ( -0.5000000 0.2154822 0.0925846), wk = 0.0208333 k( 21) = ( -0.5000000 0.2154822 0.2790534), wk = 0.0416667 k( 22) = ( -0.5000000 0.4877103 0.0462923), wk = 0.0416667 k( 23) = ( -0.5000000 0.4877103 0.2327611), wk = 0.0416667 k( 24) = ( -0.5000000 0.4877103 -0.1401765), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3289740 0.1851693), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3289740 0.3716381), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 245259 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 106893 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 758, 116) NL pseudopotentials 1.50 Mb ( 379, 260) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6810) G-vector shells 0.05 Mb ( 6601) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.37 Mb ( 758, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.92 Mb ( 260, 2, 116) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 95.99962, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs total energy = -422.69673409 Ry Harris-Foulkes estimate = -426.64827490 Ry estimated scf accuracy < 5.07671901 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.5 secs total energy = -418.67780796 Ry Harris-Foulkes estimate = -434.69537945 Ry estimated scf accuracy < 66.08150721 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-03, avg # of iterations = 3.3 total cpu time spent up to now is 69.0 secs total energy = -425.20776619 Ry Harris-Foulkes estimate = -425.88990221 Ry estimated scf accuracy < 2.60069955 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 4.2 total cpu time spent up to now is 85.4 secs total energy = -425.31843913 Ry Harris-Foulkes estimate = -425.51690531 Ry estimated scf accuracy < 1.43263177 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 99.1 secs total energy = -425.32570575 Ry Harris-Foulkes estimate = -425.75057117 Ry estimated scf accuracy < 3.70162858 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 112.1 secs total energy = -425.25563307 Ry Harris-Foulkes estimate = -425.38230321 Ry estimated scf accuracy < 1.90856813 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 125.1 secs total energy = -425.31032853 Ry Harris-Foulkes estimate = -425.36095447 Ry estimated scf accuracy < 1.92702149 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 138.1 secs total energy = -425.25064870 Ry Harris-Foulkes estimate = -425.32415084 Ry estimated scf accuracy < 1.51522475 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 151.1 secs total energy = -425.26215848 Ry Harris-Foulkes estimate = -425.32992020 Ry estimated scf accuracy < 1.66814700 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 164.4 secs total energy = -425.29211249 Ry Harris-Foulkes estimate = -425.30317372 Ry estimated scf accuracy < 0.56181414 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 177.6 secs total energy = -425.29836104 Ry Harris-Foulkes estimate = -425.30051876 Ry estimated scf accuracy < 0.01787136 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 4.9 total cpu time spent up to now is 196.2 secs total energy = -425.30233743 Ry Harris-Foulkes estimate = -425.30268807 Ry estimated scf accuracy < 0.00209257 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.5 total cpu time spent up to now is 213.8 secs total energy = -425.30156115 Ry Harris-Foulkes estimate = -425.30379052 Ry estimated scf accuracy < 0.13785365 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 1.3 total cpu time spent up to now is 226.9 secs total energy = -425.30265518 Ry Harris-Foulkes estimate = -425.30275068 Ry estimated scf accuracy < 0.00043028 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 3.8 total cpu time spent up to now is 242.5 secs total energy = -425.30267281 Ry Harris-Foulkes estimate = -425.30280219 Ry estimated scf accuracy < 0.00900649 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 1.0 total cpu time spent up to now is 255.4 secs total energy = -425.30272462 Ry Harris-Foulkes estimate = -425.30273833 Ry estimated scf accuracy < 0.00013084 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.6 total cpu time spent up to now is 269.6 secs total energy = -425.30272789 Ry Harris-Foulkes estimate = -425.30274648 Ry estimated scf accuracy < 0.00046408 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 282.5 secs total energy = -425.30273806 Ry Harris-Foulkes estimate = -425.30273970 Ry estimated scf accuracy < 0.00000774 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 303.4 secs total energy = -425.30274115 Ry Harris-Foulkes estimate = -425.30274199 Ry estimated scf accuracy < 0.00000368 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 1.1 total cpu time spent up to now is 316.3 secs total energy = -425.30274115 Ry Harris-Foulkes estimate = -425.30274135 Ry estimated scf accuracy < 0.00000087 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 4.1 total cpu time spent up to now is 336.5 secs total energy = -425.30274137 Ry Harris-Foulkes estimate = -425.30274153 Ry estimated scf accuracy < 0.00000056 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 2.6 total cpu time spent up to now is 350.7 secs total energy = -425.30274140 Ry Harris-Foulkes estimate = -425.30274145 Ry estimated scf accuracy < 0.00000020 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 4.0 total cpu time spent up to now is 369.7 secs total energy = -425.30274144 Ry Harris-Foulkes estimate = -425.30274147 Ry estimated scf accuracy < 0.00000014 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 382.6 secs total energy = -425.30274145 Ry Harris-Foulkes estimate = -425.30274146 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 4.0 total cpu time spent up to now is 399.5 secs total energy = -425.30274145 Ry Harris-Foulkes estimate = -425.30274146 Ry estimated scf accuracy < 0.00000034 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 412.6 secs total energy = -425.30274146 Ry Harris-Foulkes estimate = -425.30274146 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 1.0 total cpu time spent up to now is 425.6 secs total energy = -425.30274146 Ry Harris-Foulkes estimate = -425.30274146 Ry estimated scf accuracy < 0.00000003 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 438.6 secs total energy = -425.30274146 Ry Harris-Foulkes estimate = -425.30274146 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 451.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13367 PWs) bands (ev): -23.1492 -23.1492 -23.1440 -23.1440 -22.3864 -22.3864 -22.3794 -22.3794 -20.7539 -20.7539 -20.7424 -20.7424 -20.2696 -20.2696 -20.1967 -20.1967 -20.1021 -20.1021 -20.0416 -20.0416 -11.4901 -11.4901 -11.4839 -11.4839 -10.1258 -10.1258 -10.1245 -10.1245 -10.0878 -10.0878 -9.9978 -9.9978 -8.7935 -8.7935 -8.4521 -8.4521 -8.0114 -8.0114 -7.6025 -7.6025 -7.5711 -7.5711 -7.4154 -7.4154 -7.0491 -7.0491 -7.0026 -7.0026 -6.9466 -6.9466 -6.6833 -6.6833 -6.2749 -6.2749 -6.0816 -6.0816 -5.7341 -5.7341 -5.6340 -5.6340 -4.1608 -4.1608 -4.0646 -4.0646 -3.8946 -3.8946 -3.7788 -3.7788 -3.2699 -3.2699 -3.2157 -3.2157 -2.9308 -2.9308 -2.9264 -2.9264 -2.7700 -2.7700 -2.7341 -2.7341 -2.3624 -2.3624 -2.3443 -2.3443 -2.2745 -2.2745 -2.1219 -2.1219 -1.7341 -1.7341 -1.7119 -1.7119 -1.4305 -1.4305 -1.3957 -1.3957 -1.3518 -1.3518 -1.3034 -1.3034 -1.2176 -1.2176 -1.2125 -1.2125 -1.1734 -1.1734 -1.1693 -1.1693 -1.1444 -1.1444 -1.0701 -1.0701 -0.9845 -0.9845 -0.9180 -0.9180 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 0.9861 0.9861 0.8461 0.8461 0.1789 0.1789 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 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 0.1865 ( 13379 PWs) bands (ev): -23.1479 -23.1479 -23.1453 -23.1453 -22.3846 -22.3846 -22.3812 -22.3812 -20.7512 -20.7512 -20.7454 -20.7454 -20.2552 -20.2552 -20.2207 -20.2207 -20.0811 -20.0811 -20.0528 -20.0528 -11.4886 -11.4886 -11.4855 -11.4855 -10.1338 -10.1338 -10.1311 -10.1311 -10.0563 -10.0563 -10.0146 -10.0146 -8.7316 -8.7316 -8.5731 -8.5731 -7.8872 -7.8872 -7.7124 -7.7124 -7.5008 -7.5008 -7.4408 -7.4408 -7.0367 -7.0367 -7.0126 -7.0126 -6.8954 -6.8954 -6.7686 -6.7686 -6.2073 -6.2073 -6.1160 -6.1160 -5.7101 -5.7101 -5.6601 -5.6601 -4.1459 -4.1459 -4.1017 -4.1017 -3.8528 -3.8528 -3.7990 -3.7990 -3.2585 -3.2585 -3.2318 -3.2318 -2.9239 -2.9239 -2.9215 -2.9215 -2.7685 -2.7685 -2.7489 -2.7489 -2.3203 -2.3203 -2.3085 -2.3085 -2.2841 -2.2841 -2.1880 -2.1880 -1.7380 -1.7380 -1.7288 -1.7288 -1.4137 -1.4137 -1.3691 -1.3691 -1.3464 -1.3464 -1.2818 -1.2818 -1.2575 -1.2575 -1.2176 -1.2176 -1.1647 -1.1647 -1.1577 -1.1577 -1.1479 -1.1479 -1.1002 -1.1002 -0.9628 -0.9628 -0.9274 -0.9274 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 0.9536 0.9536 0.4377 0.4377 0.1273 0.1273 0.0013 0.0013 0.0002 0.0002 0.0000 0.0000 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 0.2722-0.0463 ( 13393 PWs) bands (ev): -23.1471 -23.1471 -23.1434 -23.1434 -22.3855 -22.3855 -22.3802 -22.3802 -20.7550 -20.7550 -20.7464 -20.7464 -20.2630 -20.2630 -20.2143 -20.2143 -20.0867 -20.0867 -20.0468 -20.0468 -11.4853 -11.4853 -11.4798 -11.4798 -10.1343 -10.1343 -10.1176 -10.1176 -10.0861 -10.0861 -10.0170 -10.0170 -8.7539 -8.7539 -8.5226 -8.5226 -7.9262 -7.9262 -7.6460 -7.6460 -7.5242 -7.5242 -7.4112 -7.4112 -7.0437 -7.0437 -7.0060 -7.0060 -6.9346 -6.9346 -6.7452 -6.7452 -6.2580 -6.2580 -6.1129 -6.1129 -5.6915 -5.6915 -5.6202 -5.6202 -4.1385 -4.1385 -4.0565 -4.0565 -3.8758 -3.8758 -3.7982 -3.7982 -3.2351 -3.2351 -3.1811 -3.1811 -3.0242 -3.0242 -2.9088 -2.9088 -2.8410 -2.8410 -2.7823 -2.7823 -2.3287 -2.3287 -2.3117 -2.3117 -2.1486 -2.1486 -2.0625 -2.0625 -1.8285 -1.8285 -1.7345 -1.7345 -1.4488 -1.4488 -1.3956 -1.3956 -1.3204 -1.3204 -1.2992 -1.2992 -1.2967 -1.2967 -1.2550 -1.2550 -1.1818 -1.1818 -1.1755 -1.1755 -1.1635 -1.1635 -1.0963 -1.0963 -1.0069 -1.0069 -0.9324 -0.9324 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 0.9963 0.9963 0.8445 0.8445 0.0212 0.0212 0.0045 0.0045 0.0038 0.0038 0.0002 0.0002 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 0.2722 0.1402 ( 13379 PWs) bands (ev): -23.1460 -23.1460 -23.1445 -23.1445 -22.3839 -22.3839 -22.3818 -22.3818 -20.7533 -20.7533 -20.7481 -20.7481 -20.2518 -20.2518 -20.2296 -20.2296 -20.0730 -20.0730 -20.0562 -20.0562 -11.4947 -11.4947 -11.4704 -11.4704 -10.1343 -10.1343 -10.1285 -10.1285 -10.0658 -10.0658 -10.0261 -10.0261 -8.6931 -8.6931 -8.6156 -8.6156 -7.8107 -7.8107 -7.7530 -7.7530 -7.4658 -7.4658 -7.4457 -7.4457 -7.0464 -7.0464 -7.0034 -7.0034 -6.8863 -6.8863 -6.8102 -6.8102 -6.2156 -6.2156 -6.1391 -6.1391 -5.6836 -5.6836 -5.6275 -5.6275 -4.1193 -4.1193 -4.0919 -4.0919 -3.8421 -3.8421 -3.8178 -3.8178 -3.2426 -3.2426 -3.1697 -3.1697 -3.0276 -3.0276 -2.9014 -2.9014 -2.8586 -2.8586 -2.7644 -2.7644 -2.3313 -2.3313 -2.3083 -2.3083 -2.1348 -2.1348 -2.0827 -2.0827 -1.8248 -1.8248 -1.7380 -1.7380 -1.4559 -1.4559 -1.4089 -1.4089 -1.3362 -1.3362 -1.3052 -1.3052 -1.2876 -1.2876 -1.2124 -1.2124 -1.2058 -1.2058 -1.1769 -1.1769 -1.1623 -1.1623 -1.0839 -1.0839 -1.0082 -1.0082 -0.9296 -0.9296 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 0.9978 0.9978 0.9352 0.9352 0.0648 0.0648 0.0070 0.0070 0.0019 0.0019 0.0000 0.0000 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 0.2722-0.2328 ( 13377 PWs) bands (ev): -23.1464 -23.1464 -23.1441 -23.1441 -22.3850 -22.3850 -22.3807 -22.3807 -20.7569 -20.7569 -20.7443 -20.7443 -20.2720 -20.2720 -20.1985 -20.1985 -20.1001 -20.1001 -20.0404 -20.0404 -11.4968 -11.4968 -11.4681 -11.4681 -10.1394 -10.1394 -10.1257 -10.1257 -10.0590 -10.0590 -10.0300 -10.0300 -8.7873 -8.7873 -8.4678 -8.4678 -7.9640 -7.9640 -7.6299 -7.6299 -7.5210 -7.5210 -7.4164 -7.4164 -7.0351 -7.0351 -7.0154 -7.0154 -6.9638 -6.9638 -6.6908 -6.6908 -6.3019 -6.3019 -6.0910 -6.0910 -5.6666 -5.6666 -5.6456 -5.6456 -4.1545 -4.1545 -4.0502 -4.0502 -3.8592 -3.8592 -3.8080 -3.8080 -3.2172 -3.2172 -3.1978 -3.1978 -3.0236 -3.0236 -2.9130 -2.9130 -2.8328 -2.8328 -2.7731 -2.7731 -2.3202 -2.3202 -2.3065 -2.3065 -2.1365 -2.1365 -2.1066 -2.1066 -1.8453 -1.8453 -1.7342 -1.7342 -1.4086 -1.4086 -1.3902 -1.3902 -1.3717 -1.3717 -1.3341 -1.3341 -1.2876 -1.2876 -1.2248 -1.2248 -1.1707 -1.1707 -1.1620 -1.1620 -1.1396 -1.1396 -1.0866 -1.0866 -1.0343 -1.0343 -0.9397 -0.9397 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 0.9339 0.9339 0.7849 0.7849 0.4851 0.4851 0.0560 0.0560 0.0019 0.0019 0.0000 0.0000 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 = 0.0000-0.5445 0.0926 ( 13368 PWs) bands (ev): -23.1443 -23.1443 -23.1435 -23.1435 -22.3846 -22.3846 -22.3810 -22.3810 -20.7562 -20.7562 -20.7501 -20.7501 -20.2475 -20.2475 -20.2385 -20.2385 -20.0646 -20.0646 -20.0608 -20.0608 -11.4816 -11.4816 -11.4749 -11.4749 -10.1287 -10.1287 -10.1021 -10.1021 -10.1009 -10.1009 -10.0430 -10.0430 -8.6515 -8.6515 -8.6471 -8.6471 -7.8044 -7.8044 -7.7240 -7.7240 -7.4642 -7.4642 -7.4278 -7.4278 -7.0455 -7.0455 -7.0049 -7.0049 -6.8805 -6.8805 -6.8465 -6.8465 -6.2429 -6.2429 -6.1450 -6.1450 -5.6400 -5.6400 -5.6140 -5.6140 -4.0859 -4.0859 -4.0849 -4.0849 -3.8439 -3.8439 -3.8204 -3.8204 -3.1846 -3.1846 -3.1682 -3.1682 -3.0848 -3.0848 -2.9202 -2.9202 -2.8872 -2.8872 -2.8065 -2.8065 -2.3174 -2.3174 -2.3171 -2.3171 -2.0733 -2.0733 -1.9194 -1.9194 -1.8977 -1.8977 -1.7567 -1.7567 -1.4405 -1.4405 -1.4286 -1.4286 -1.4165 -1.4165 -1.3554 -1.3554 -1.2722 -1.2722 -1.2377 -1.2377 -1.2087 -1.2087 -1.1902 -1.1902 -1.1466 -1.1466 -1.1338 -1.1338 -1.0597 -1.0597 -0.9301 -0.9301 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 0.9933 0.9933 0.9840 0.9840 0.9619 0.9619 0.2214 0.2214 0.0006 0.0006 0.0000 0.0000 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 = 0.0000-0.5445 0.2791 ( 13343 PWs) bands (ev): -23.1444 -23.1444 -23.1434 -23.1434 -22.3849 -22.3849 -22.3807 -22.3807 -20.7595 -20.7595 -20.7465 -20.7465 -20.2717 -20.2717 -20.2052 -20.2052 -20.0940 -20.0940 -20.0410 -20.0410 -11.4967 -11.4967 -11.4593 -11.4593 -10.1312 -10.1312 -10.1145 -10.1145 -10.0884 -10.0884 -10.0394 -10.0394 -8.7706 -8.7706 -8.4906 -8.4906 -7.9211 -7.9211 -7.6274 -7.6274 -7.5015 -7.5015 -7.4078 -7.4078 -7.0513 -7.0513 -7.0018 -7.0018 -6.9720 -6.9720 -6.7161 -6.7161 -6.3222 -6.3222 -6.1040 -6.1040 -5.6455 -5.6455 -5.6064 -5.6064 -4.1315 -4.1315 -4.0415 -4.0415 -3.8496 -3.8496 -3.8140 -3.8140 -3.2044 -3.2044 -3.1365 -3.1365 -3.0952 -3.0952 -2.9386 -2.9386 -2.8728 -2.8728 -2.7922 -2.7922 -2.3437 -2.3437 -2.2931 -2.2931 -2.0755 -2.0755 -1.9542 -1.9542 -1.8789 -1.8789 -1.7547 -1.7547 -1.4695 -1.4695 -1.4256 -1.4256 -1.3718 -1.3718 -1.3613 -1.3613 -1.2706 -1.2706 -1.2490 -1.2490 -1.2221 -1.2221 -1.2031 -1.2031 -1.1615 -1.1615 -1.0955 -1.0955 -1.0626 -1.0626 -0.9195 -0.9195 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 0.9992 0.9992 0.9801 0.9801 0.4870 0.4870 0.3050 0.3050 0.0006 0.0006 0.0001 0.0001 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 = 0.2500-0.1077-0.0463 ( 13393 PWs) bands (ev): -23.1471 -23.1471 -23.1434 -23.1434 -22.3855 -22.3855 -22.3802 -22.3802 -20.7550 -20.7550 -20.7464 -20.7464 -20.2630 -20.2630 -20.2143 -20.2143 -20.0867 -20.0867 -20.0468 -20.0468 -11.4853 -11.4853 -11.4798 -11.4798 -10.1343 -10.1343 -10.1176 -10.1176 -10.0861 -10.0861 -10.0170 -10.0170 -8.7539 -8.7539 -8.5226 -8.5226 -7.9262 -7.9262 -7.6460 -7.6460 -7.5242 -7.5242 -7.4112 -7.4112 -7.0437 -7.0437 -7.0060 -7.0060 -6.9346 -6.9346 -6.7452 -6.7452 -6.2580 -6.2580 -6.1129 -6.1129 -5.6915 -5.6915 -5.6202 -5.6202 -4.1385 -4.1385 -4.0565 -4.0565 -3.8758 -3.8758 -3.7982 -3.7982 -3.2351 -3.2351 -3.1811 -3.1811 -3.0242 -3.0242 -2.9088 -2.9088 -2.8410 -2.8410 -2.7822 -2.7822 -2.3287 -2.3287 -2.3117 -2.3117 -2.1486 -2.1486 -2.0625 -2.0625 -1.8286 -1.8286 -1.7344 -1.7344 -1.4488 -1.4488 -1.3956 -1.3956 -1.3204 -1.3204 -1.2992 -1.2992 -1.2968 -1.2968 -1.2550 -1.2550 -1.1818 -1.1818 -1.1755 -1.1755 -1.1635 -1.1635 -1.0962 -1.0962 -1.0070 -1.0070 -0.9323 -0.9323 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 0.9963 0.9963 0.8444 0.8444 0.0212 0.0212 0.0045 0.0045 0.0038 0.0038 0.0002 0.0002 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 = 0.2500-0.1077 0.1402 ( 13379 PWs) bands (ev): -23.1460 -23.1460 -23.1445 -23.1445 -22.3839 -22.3839 -22.3818 -22.3818 -20.7533 -20.7533 -20.7481 -20.7481 -20.2518 -20.2518 -20.2296 -20.2296 -20.0730 -20.0730 -20.0562 -20.0562 -11.4947 -11.4947 -11.4704 -11.4704 -10.1343 -10.1343 -10.1285 -10.1285 -10.0658 -10.0658 -10.0261 -10.0261 -8.6931 -8.6931 -8.6156 -8.6156 -7.8107 -7.8107 -7.7530 -7.7530 -7.4658 -7.4658 -7.4457 -7.4457 -7.0464 -7.0464 -7.0034 -7.0034 -6.8863 -6.8863 -6.8102 -6.8102 -6.2156 -6.2156 -6.1391 -6.1391 -5.6836 -5.6836 -5.6275 -5.6275 -4.1193 -4.1193 -4.0919 -4.0919 -3.8421 -3.8421 -3.8178 -3.8178 -3.2426 -3.2426 -3.1697 -3.1697 -3.0276 -3.0276 -2.9014 -2.9014 -2.8587 -2.8587 -2.7644 -2.7644 -2.3313 -2.3313 -2.3083 -2.3083 -2.1348 -2.1348 -2.0827 -2.0827 -1.8248 -1.8248 -1.7379 -1.7379 -1.4558 -1.4558 -1.4089 -1.4089 -1.3362 -1.3362 -1.3051 -1.3051 -1.2877 -1.2877 -1.2124 -1.2124 -1.2058 -1.2058 -1.1769 -1.1769 -1.1623 -1.1623 -1.0839 -1.0839 -1.0083 -1.0083 -0.9295 -0.9295 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 0.9978 0.9978 0.9351 0.9351 0.0648 0.0648 0.0070 0.0070 0.0019 0.0019 0.0000 0.0000 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 = 0.2500-0.1077-0.2328 ( 13377 PWs) bands (ev): -23.1464 -23.1464 -23.1441 -23.1441 -22.3850 -22.3850 -22.3807 -22.3807 -20.7569 -20.7569 -20.7443 -20.7443 -20.2720 -20.2720 -20.1985 -20.1985 -20.1001 -20.1001 -20.0404 -20.0404 -11.4968 -11.4968 -11.4681 -11.4681 -10.1394 -10.1394 -10.1257 -10.1257 -10.0590 -10.0590 -10.0300 -10.0300 -8.7873 -8.7873 -8.4678 -8.4678 -7.9640 -7.9640 -7.6299 -7.6299 -7.5210 -7.5210 -7.4164 -7.4164 -7.0352 -7.0352 -7.0154 -7.0154 -6.9638 -6.9638 -6.6908 -6.6908 -6.3019 -6.3019 -6.0910 -6.0910 -5.6666 -5.6666 -5.6456 -5.6456 -4.1545 -4.1545 -4.0502 -4.0502 -3.8592 -3.8592 -3.8080 -3.8080 -3.2172 -3.2172 -3.1978 -3.1978 -3.0236 -3.0236 -2.9130 -2.9130 -2.8328 -2.8328 -2.7731 -2.7731 -2.3202 -2.3202 -2.3065 -2.3065 -2.1365 -2.1365 -2.1066 -2.1066 -1.8454 -1.8454 -1.7342 -1.7342 -1.4086 -1.4086 -1.3901 -1.3901 -1.3718 -1.3718 -1.3341 -1.3341 -1.2876 -1.2876 -1.2248 -1.2248 -1.1707 -1.1707 -1.1620 -1.1620 -1.1396 -1.1396 -1.0866 -1.0866 -1.0343 -1.0343 -0.9397 -0.9397 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 0.9338 0.9338 0.7844 0.7844 0.4854 0.4854 0.0560 0.0560 0.0019 0.0019 0.0000 0.0000 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 0.1645-0.0926 ( 13371 PWs) bands (ev): -23.1459 -23.1459 -23.1429 -23.1429 -22.3841 -22.3841 -22.3807 -22.3807 -20.7546 -20.7546 -20.7504 -20.7504 -20.2478 -20.2478 -20.2391 -20.2391 -20.0647 -20.0647 -20.0610 -20.0610 -11.4943 -11.4943 -11.4681 -11.4681 -10.1161 -10.1161 -10.1130 -10.1130 -10.0818 -10.0818 -10.0221 -10.0221 -8.6481 -8.6481 -8.6276 -8.6276 -7.7883 -7.7883 -7.7253 -7.7253 -7.4909 -7.4909 -7.4424 -7.4424 -7.0585 -7.0585 -7.0414 -7.0414 -6.8881 -6.8881 -6.8617 -6.8617 -6.2321 -6.2321 -6.1737 -6.1737 -5.6859 -5.6859 -5.6215 -5.6215 -4.0984 -4.0984 -4.0701 -4.0701 -3.8717 -3.8717 -3.8071 -3.8071 -3.1916 -3.1916 -3.1703 -3.1703 -2.9929 -2.9929 -2.9682 -2.9682 -2.8076 -2.8076 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0.0441 0.0441 0.0045 0.0045 0.0005 0.0005 0.0001 0.0001 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 0.1645 0.0939 ( 13377 PWs) bands (ev): -23.1449 -23.1449 -23.1440 -23.1440 -22.3826 -22.3826 -22.3822 -22.3822 -20.7592 -20.7592 -20.7454 -20.7454 -20.2737 -20.2737 -20.2031 -20.2031 -20.0955 -20.0955 -20.0406 -20.0406 -11.5063 -11.5063 -11.4555 -11.4555 -10.1166 -10.1166 -10.1089 -10.1089 -10.0813 -10.0813 -10.0262 -10.0262 -8.7558 -8.7558 -8.4844 -8.4844 -7.8901 -7.8901 -7.6585 -7.6585 -7.4881 -7.4881 -7.4491 -7.4491 -7.0691 -7.0691 -7.0311 -7.0311 -6.9842 -6.9842 -6.7204 -6.7204 -6.3336 -6.3336 -6.1144 -6.1144 -5.6826 -5.6826 -5.6237 -5.6237 -4.1301 -4.1301 -4.0425 -4.0425 -3.8427 -3.8427 -3.8236 -3.8236 -3.2209 -3.2209 -3.1495 -3.1495 -3.0024 -3.0024 -2.9544 -2.9544 -2.8623 -2.8623 -2.7674 -2.7674 -2.3489 -2.3489 -2.3100 -2.3100 -2.1112 -2.1112 -2.0643 -2.0643 -1.8529 -1.8529 -1.7848 -1.7848 -1.4003 -1.4003 -1.3558 -1.3558 -1.3100 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0.1645-0.2791 ( 13368 PWs) bands (ev): -23.1455 -23.1455 -23.1433 -23.1433 -22.3842 -22.3842 -22.3806 -22.3806 -20.7571 -20.7571 -20.7476 -20.7476 -20.2698 -20.2698 -20.2091 -20.2091 -20.0920 -20.0920 -20.0418 -20.0418 -11.4935 -11.4935 -11.4690 -11.4690 -10.1220 -10.1220 -10.1164 -10.1164 -10.0493 -10.0493 -10.0438 -10.0438 -8.7640 -8.7640 -8.4676 -8.4676 -7.9235 -7.9235 -7.6064 -7.6064 -7.5350 -7.5350 -7.4292 -7.4292 -7.0612 -7.0612 -7.0397 -7.0397 -6.9759 -6.9759 -6.7471 -6.7471 -6.2910 -6.2910 -6.1385 -6.1385 -5.6562 -5.6562 -5.6507 -5.6507 -4.1418 -4.1418 -4.0239 -4.0239 -3.8647 -3.8647 -3.8163 -3.8163 -3.2060 -3.2060 -3.1519 -3.1519 -2.9831 -2.9831 -2.9604 -2.9604 -2.8677 -2.8677 -2.7617 -2.7617 -2.3368 -2.3368 -2.3296 -2.3296 -2.1129 -2.1129 -2.0893 -2.0893 -1.8634 -1.8634 -1.7698 -1.7698 -1.3893 -1.3893 -1.3700 -1.3700 -1.3277 -1.3277 -1.3211 -1.3211 -1.2813 -1.2813 -1.2344 -1.2344 -1.1993 -1.1993 -1.1821 -1.1821 -1.1270 -1.1270 -1.1165 -1.1165 -0.9702 -0.9702 -0.9662 -0.9662 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 0.7738 0.7738 0.4527 0.4527 0.0356 0.0356 0.0222 0.0222 0.0012 0.0012 0.0000 0.0000 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 = 0.2500-0.6522 0.0463 ( 13348 PWs) bands (ev): -23.1434 -23.1434 -23.1427 -23.1427 -22.3833 -22.3833 -22.3815 -22.3815 -20.7619 -20.7619 -20.7476 -20.7476 -20.2718 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.8663 0.8663 0.0782 0.0782 0.0081 0.0081 0.0005 0.0005 0.0002 0.0002 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 = 0.2500-0.6522 0.2328 ( 13343 PWs) bands (ev): -23.1433 -23.1433 -23.1428 -23.1428 -22.3835 -22.3835 -22.3812 -22.3812 -20.7624 -20.7624 -20.7470 -20.7470 -20.2778 -20.2778 -20.2007 -20.2007 -20.0976 -20.0976 -20.0377 -20.0377 -11.5002 -11.5002 -11.4528 -11.4528 -10.1093 -10.1093 -10.1051 -10.1051 -10.0791 -10.0791 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9767 0.7608 0.7608 0.3091 0.3091 0.0158 0.0158 0.0005 0.0005 0.0001 0.0001 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 = 0.2500-0.6522-0.1402 ( 13333 PWs) bands (ev): -23.1435 -23.1435 -23.1426 -23.1426 -22.3835 -22.3835 -22.3812 -22.3812 -20.7565 -20.7565 -20.7533 -20.7533 -20.2526 -20.2526 -20.2372 -20.2372 -20.0685 -20.0685 -20.0550 -20.0550 -11.4801 -11.4801 -11.4737 -11.4737 -10.1134 -10.1134 -10.1040 -10.1040 -10.0783 -10.0783 -10.0551 -10.0551 -8.6820 -8.6820 -8.5873 -8.5873 -7.7910 -7.7910 -7.6898 -7.6898 -7.4623 -7.4623 -7.4260 -7.4260 -7.0679 -7.0679 -7.0340 -7.0340 -6.9342 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.9022 0.9022 0.1457 0.1457 0.0403 0.0403 0.0004 0.0004 0.0001 0.0001 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 = 0.2500-0.3800 0.0000 ( 13360 PWs) bands (ev): -23.1450 -23.1450 -23.1428 -23.1428 -22.3846 -22.3846 -22.3810 -22.3810 -20.7607 -20.7607 -20.7452 -20.7452 -20.2762 -20.2762 -20.1966 -20.1966 -20.1008 -20.1008 -20.0384 -20.0384 -11.4942 -11.4942 -11.4616 -11.4616 -10.1270 -10.1270 -10.1129 -10.1129 -10.0861 -10.0861 -10.0493 -10.0493 -8.7778 -8.7778 -8.4656 -8.4656 -7.9589 -7.9589 -7.5904 -7.5904 -7.5304 -7.5304 -7.3833 -7.3833 -7.0408 -7.0408 -7.0116 -7.0116 -7.0039 -7.0039 -6.6817 -6.6817 -6.3567 -6.3567 -6.0838 -6.0838 -5.6440 -5.6440 -5.6081 -5.6081 -4.1304 -4.1304 -4.0282 -4.0282 -3.8562 -3.8562 -3.8167 -3.8167 -3.1887 -3.1887 -3.1364 -3.1364 -3.0129 -3.0129 -2.9861 -2.9861 -2.9024 -2.9024 -2.8445 -2.8445 -2.3180 -2.3180 -2.3119 -2.3119 -2.0793 -2.0793 -2.0031 -2.0031 -1.8611 -1.8611 -1.7457 -1.7457 -1.4278 -1.4278 -1.4140 -1.4140 -1.3526 -1.3526 -1.2940 -1.2940 -1.2889 -1.2889 -1.2653 -1.2653 -1.2438 -1.2438 -1.1632 -1.1632 -1.1585 -1.1585 -1.1519 -1.1519 -1.0080 -1.0080 -0.9988 -0.9988 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 0.9831 0.9831 0.9546 0.9546 0.1878 0.1878 0.0031 0.0031 0.0021 0.0021 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3800 0.1865 ( 13374 PWs) bands (ev): -23.1445 -23.1445 -23.1434 -23.1434 -22.3837 -22.3837 -22.3819 -22.3819 -20.7570 -20.7570 -20.7493 -20.7493 -20.2604 -20.2604 -20.2227 -20.2227 -20.0788 -20.0788 -20.0497 -20.0497 -11.4863 -11.4863 -11.4700 -11.4700 -10.1285 -10.1285 -10.1223 -10.1223 -10.0698 -10.0698 -10.0530 -10.0530 -8.7202 -8.7202 -8.5729 -8.5729 -7.8498 -7.8498 -7.6878 -7.6878 -7.4678 -7.4678 -7.4076 -7.4076 -7.0341 -7.0341 -7.0174 -7.0174 -6.9446 -6.9446 -6.7944 -6.7944 -6.2572 -6.2572 -6.1321 -6.1321 -5.6349 -5.6349 -5.6170 -5.6170 -4.1118 -4.1118 -4.0631 -4.0631 -3.8383 -3.8383 -3.8207 -3.8207 -3.1754 -3.1754 -3.1483 -3.1483 -3.0185 -3.0185 -2.9949 -2.9949 -2.8778 -2.8778 -2.8521 -2.8521 -2.3128 -2.3128 -2.3103 -2.3103 -2.0519 -2.0519 -2.0058 -2.0058 -1.8677 -1.8677 -1.8080 -1.8080 -1.4160 -1.4160 -1.4041 -1.4041 -1.3373 -1.3373 -1.3070 -1.3070 -1.2939 -1.2939 -1.2913 -1.2913 -1.1970 -1.1970 -1.1517 -1.1517 -1.1452 -1.1452 -1.1333 -1.1333 -1.0345 -1.0345 -1.0195 -1.0195 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 0.9606 0.9606 0.9103 0.9103 0.0699 0.0699 0.0080 0.0080 0.0031 0.0031 0.0025 0.0025 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 = 0.2500-0.3800-0.1865 ( 13374 PWs) bands (ev): -23.1445 -23.1445 -23.1434 -23.1434 -22.3837 -22.3837 -22.3819 -22.3819 -20.7570 -20.7570 -20.7493 -20.7493 -20.2604 -20.2604 -20.2227 -20.2227 -20.0788 -20.0788 -20.0497 -20.0497 -11.4863 -11.4863 -11.4700 -11.4700 -10.1285 -10.1285 -10.1223 -10.1223 -10.0698 -10.0698 -10.0530 -10.0530 -8.7202 -8.7202 -8.5729 -8.5729 -7.8498 -7.8498 -7.6878 -7.6878 -7.4678 -7.4678 -7.4076 -7.4076 -7.0341 -7.0341 -7.0175 -7.0175 -6.9446 -6.9446 -6.7944 -6.7944 -6.2572 -6.2572 -6.1321 -6.1321 -5.6349 -5.6349 -5.6170 -5.6170 -4.1118 -4.1118 -4.0631 -4.0631 -3.8383 -3.8383 -3.8207 -3.8207 -3.1754 -3.1754 -3.1483 -3.1483 -3.0185 -3.0185 -2.9950 -2.9950 -2.8778 -2.8778 -2.8521 -2.8521 -2.3128 -2.3128 -2.3103 -2.3103 -2.0519 -2.0519 -2.0058 -2.0058 -1.8677 -1.8677 -1.8080 -1.8080 -1.4160 -1.4160 -1.4041 -1.4041 -1.3373 -1.3373 -1.3071 -1.3071 -1.2939 -1.2939 -1.2913 -1.2913 -1.1970 -1.1970 -1.1517 -1.1517 -1.1452 -1.1452 -1.1333 -1.1333 -1.0345 -1.0345 -1.0196 -1.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9607 0.9607 0.9102 0.9102 0.0700 0.0700 0.0081 0.0081 0.0031 0.0031 0.0025 0.0025 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 0.2155 0.0926 ( 13368 PWs) bands (ev): -23.1443 -23.1443 -23.1435 -23.1435 -22.3846 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.9840 0.9840 0.9619 0.9619 0.2214 0.2214 0.0006 0.0006 0.0000 0.0000 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 0.2155 0.2791 ( 13343 PWs) bands (ev): -23.1444 -23.1444 -23.1434 -23.1434 -22.3848 -22.3848 -22.3808 -22.3808 -20.7595 -20.7595 -20.7465 -20.7465 -20.2717 -20.2717 -20.2052 -20.2052 -20.0940 -20.0940 -20.0410 -20.0410 -11.4967 -11.4967 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-5.6079 -4.1156 -4.1156 -4.0175 -4.0175 -3.8438 -3.8438 -3.8279 -3.8279 -3.1635 -3.1635 -3.1110 -3.1110 -3.0686 -3.0686 -2.9818 -2.9818 -2.8936 -2.8936 -2.8181 -2.8181 -2.3333 -2.3333 -2.3000 -2.3000 -2.0519 -2.0519 -1.9668 -1.9668 -1.9134 -1.9134 -1.8219 -1.8219 -1.4234 -1.4234 -1.3883 -1.3883 -1.3616 -1.3616 -1.3163 -1.3163 -1.2680 -1.2680 -1.2398 -1.2398 -1.2252 -1.2252 -1.1567 -1.1567 -1.1486 -1.1486 -1.1333 -1.1333 -1.0462 -1.0462 -0.9865 -0.9865 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 0.9767 0.9767 0.7604 0.7604 0.3095 0.3095 0.0158 0.0158 0.0005 0.0005 0.0001 0.0001 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 0.4877-0.1402 ( 13333 PWs) bands (ev): -23.1435 -23.1435 -23.1426 -23.1426 -22.3835 -22.3835 -22.3812 -22.3812 -20.7565 -20.7565 -20.7533 -20.7533 -20.2526 -20.2526 -20.2372 -20.2372 -20.0685 -20.0685 -20.0550 -20.0550 -11.4801 -11.4801 -11.4737 -11.4737 -10.1134 -10.1134 -10.1040 -10.1040 -10.0783 -10.0783 -10.0551 -10.0551 -8.6820 -8.6820 -8.5873 -8.5873 -7.7910 -7.7910 -7.6898 -7.6898 -7.4622 -7.4622 -7.4260 -7.4260 -7.0679 -7.0679 -7.0340 -7.0340 -6.9342 -6.9342 -6.8751 -6.8751 -6.2416 -6.2416 -6.1894 -6.1894 -5.6330 -5.6330 -5.6143 -5.6143 -4.0933 -4.0933 -4.0475 -4.0475 -3.8446 -3.8446 -3.8222 -3.8222 -3.1600 -3.1600 -3.1006 -3.1006 -3.0756 -3.0756 -2.9725 -2.9725 -2.9045 -2.9045 -2.8111 -2.8111 -2.3444 -2.3444 -2.3050 -2.3050 -2.0415 -2.0415 -1.9859 -1.9859 -1.8993 -1.8993 -1.8146 -1.8146 -1.4355 -1.4355 -1.4028 -1.4028 -1.3485 -1.3485 -1.3294 -1.3294 -1.2647 -1.2647 -1.2487 -1.2487 -1.2026 -1.2026 -1.1692 -1.1692 -1.1560 -1.1560 -1.1241 -1.1241 -1.0515 -1.0515 -0.9672 -0.9672 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 0.9903 0.9903 0.9021 0.9021 0.1457 0.1457 0.0404 0.0404 0.0004 0.0004 0.0001 0.0001 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 =-0.5000-0.3290 0.1852 ( 13362 PWs) bands (ev): -23.1426 -23.1426 -23.1418 -23.1418 -22.3820 -22.3820 -22.3818 -22.3818 -20.7662 -20.7662 -20.7465 -20.7465 -20.2835 -20.2835 -20.1975 -20.1975 -20.0994 -20.0994 -20.0356 -20.0356 -11.5043 -11.5043 -11.4451 -11.4451 -10.1117 -10.1117 -10.0904 -10.0904 -10.0728 -10.0728 -10.0561 -10.0561 -8.7448 -8.7448 -8.4446 -8.4446 -7.8875 -7.8875 -7.5654 -7.5654 -7.5100 -7.5100 -7.3977 -7.3977 -7.1056 -7.1056 -7.0833 -7.0833 -7.0481 -7.0481 -6.7194 -6.7194 -6.4563 -6.4563 -6.1126 -6.1126 -5.6326 -5.6326 -5.6073 -5.6073 -4.0907 -4.0907 -4.0095 -4.0095 -3.8554 -3.8554 -3.8419 -3.8419 -3.1035 -3.1035 -3.0844 -3.0844 -3.0285 -3.0285 -3.0273 -3.0273 -2.8692 -2.8692 -2.8091 -2.8091 -2.3935 -2.3935 -2.2635 -2.2635 -2.2136 -2.2136 -1.9458 -1.9458 -1.8664 -1.8664 -1.8011 -1.8011 -1.5255 -1.5255 -1.3897 -1.3897 -1.3091 -1.3091 -1.2973 -1.2973 -1.2627 -1.2627 -1.2309 -1.2309 -1.1806 -1.1806 -1.1652 -1.1652 -1.1485 -1.1485 -1.1290 -1.1290 -1.0258 -1.0258 -0.9898 -0.9898 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 0.7793 0.7793 0.0094 0.0094 0.0039 0.0039 0.0003 0.0003 0.0000 0.0000 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 =-0.5000-0.3290 0.3716 ( 13330 PWs) bands (ev): -23.1424 -23.1424 -23.1420 -23.1420 -22.3820 -22.3820 -22.3818 -22.3818 -20.7615 -20.7615 -20.7517 -20.7517 -20.2662 -20.2662 -20.2255 -20.2255 -20.0766 -20.0766 -20.0470 -20.0470 -11.4902 -11.4902 -11.4606 -11.4606 -10.0996 -10.0996 -10.0893 -10.0893 -10.0742 -10.0742 -10.0656 -10.0656 -8.6878 -8.6878 -8.5449 -8.5449 -7.7896 -7.7896 -7.6457 -7.6457 -7.4627 -7.4627 -7.4167 -7.4167 -7.0793 -7.0793 -7.0755 -7.0755 -7.0203 -7.0203 -6.8616 -6.8616 -6.3217 -6.3217 -6.1695 -6.1695 -5.6268 -5.6268 -5.6140 -5.6140 -4.0714 -4.0714 -4.0314 -4.0314 -3.8474 -3.8474 -3.8413 -3.8413 -3.1002 -3.1002 -3.0913 -3.0913 -3.0372 -3.0372 -3.0361 -3.0361 -2.8674 -2.8674 -2.8386 -2.8386 -2.3541 -2.3541 -2.2958 -2.2958 -2.1106 -2.1106 -1.9543 -1.9543 -1.9020 -1.9020 -1.8382 -1.8382 -1.4815 -1.4815 -1.3998 -1.3998 -1.3073 -1.3073 -1.2951 -1.2951 -1.2537 -1.2537 -1.2207 -1.2207 -1.1988 -1.1988 -1.1910 -1.1910 -1.1567 -1.1567 -1.1379 -1.1379 -1.0066 -1.0066 -0.9909 -0.9909 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 0.9997 0.9997 0.8811 0.8811 0.0082 0.0082 0.0034 0.0034 0.0002 0.0002 0.0000 0.0000 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 -1.3725 ev ! total energy = -425.30274146 Ry Harris-Foulkes estimate = -425.30274146 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -331.88568162 Ry hartree contribution = 198.77036821 Ry xc contribution = -110.45806426 Ry ewald contribution = -181.72739022 Ry smearing contrib. (-TS) = -0.00197358 Ry convergence has been achieved in 29 iterations Writing output data file H2C4O5.save init_run : 15.22s CPU 8.41s WALL ( 1 calls) electrons : 706.76s CPU 442.41s WALL ( 1 calls) Called by init_run: wfcinit : 13.64s CPU 7.29s WALL ( 1 calls) potinit : 0.37s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 567.10s CPU 368.84s WALL ( 29 calls) sum_band : 134.94s CPU 70.78s WALL ( 29 calls) v_of_rho : 0.86s CPU 0.44s WALL ( 30 calls) v_h : 0.07s CPU 0.03s WALL ( 30 calls) v_xc : 0.78s CPU 0.41s WALL ( 30 calls) newd : 2.58s CPU 1.65s WALL ( 30 calls) mix_rho : 0.76s CPU 0.39s WALL ( 29 calls) Called by c_bands: init_us_2 : 2.84s CPU 1.55s WALL ( 1534 calls) cegterg : 545.51s CPU 357.44s WALL ( 754 calls) Called by sum_band: sum_band:bec : 5.02s CPU 2.57s WALL ( 754 calls) addusdens : 2.07s CPU 1.37s WALL ( 29 calls) Called by *egterg: h_psi : 393.17s CPU 241.89s WALL ( 2478 calls) s_psi : 27.31s CPU 17.46s WALL ( 2478 calls) g_psi : 0.91s CPU 0.55s WALL ( 1698 calls) cdiaghg : 53.11s CPU 47.02s WALL ( 2452 calls) cegterg:over : 15.37s CPU 14.78s WALL ( 1698 calls) cegterg:upda : 24.56s CPU 15.92s WALL ( 1698 calls) cegterg:last : 5.62s CPU 5.67s WALL ( 754 calls) cdiaghg:chol : 2.99s CPU 2.79s WALL ( 2452 calls) cdiaghg:inve : 2.16s CPU 2.02s WALL ( 2452 calls) cdiaghg:para : 3.74s CPU 3.52s WALL ( 4904 calls) Called by h_psi: h_psi:vloc : 325.74s CPU 198.87s WALL ( 2478 calls) h_psi:vnl : 65.23s CPU 41.78s WALL ( 2478 calls) add_vuspsi : 30.97s CPU 19.70s WALL ( 2478 calls) General routines calbec : 55.40s CPU 32.90s WALL ( 3232 calls) fft : 1.47s CPU 0.80s WALL ( 914 calls) ffts : 0.21s CPU 0.12s WALL ( 236 calls) fftw : 384.60s CPU 226.62s WALL ( 980800 calls) interpolate : 0.64s CPU 0.33s WALL ( 236 calls) Parallel routines fft_scatter : 161.23s CPU 97.09s WALL ( 981950 calls) PWSCF : 12m 8.82s CPU 7m39.96s WALL This run was terminated on: 18:58:37 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=