Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:17 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 121 70 20 3966 1738 279 Max 122 71 21 3967 1764 283 Sum 4373 2533 747 142791 63151 10107 bravais-lattice index = 14 lattice parameter (alat) = 13.0208 a.u. unit-cell volume = 1448.5181 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.020809 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.637116 celldm(5)= -0.458585 celldm(6)= 0.095701 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.095701 0.995410 0.000000 ) a(3) = ( -0.458585 -0.595964 0.659186 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.096142 0.608763 ) b(2) = ( 0.000000 1.004611 0.908260 ) b(3) = ( 0.000000 0.000000 1.517022 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.3034045), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.6068089), wk = 0.0200000 k( 4) = ( 0.0000000 0.2009222 0.1816519), wk = 0.0200000 k( 5) = ( 0.0000000 0.2009222 0.4850564), wk = 0.0200000 k( 6) = ( 0.0000000 0.2009222 0.7884609), wk = 0.0200000 k( 7) = ( 0.0000000 0.2009222 -0.4251570), wk = 0.0200000 k( 8) = ( 0.0000000 0.2009222 -0.1217525), wk = 0.0200000 k( 9) = ( 0.0000000 0.4018444 0.3633039), wk = 0.0200000 k( 10) = ( 0.0000000 0.4018444 0.6667084), wk = 0.0200000 k( 11) = ( 0.0000000 0.4018444 0.9701128), wk = 0.0200000 k( 12) = ( 0.0000000 0.4018444 -0.2435050), wk = 0.0200000 k( 13) = ( 0.0000000 0.4018444 0.0598994), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0240356 0.1521906), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0240356 0.4555951), wk = 0.0200000 k( 16) = ( 0.2500000 -0.0240356 0.7589996), wk = 0.0200000 k( 17) = ( 0.2500000 -0.0240356 -0.4546183), wk = 0.0200000 k( 18) = ( 0.2500000 -0.0240356 -0.1512138), wk = 0.0200000 k( 19) = ( 0.2500000 0.1768866 0.3338426), wk = 0.0200000 k( 20) = ( 0.2500000 0.1768866 0.6372471), wk = 0.0200000 k( 21) = ( 0.2500000 0.1768866 0.9406515), wk = 0.0200000 k( 22) = ( 0.2500000 0.1768866 -0.2729663), wk = 0.0200000 k( 23) = ( 0.2500000 0.1768866 0.0304381), wk = 0.0200000 k( 24) = ( 0.2500000 0.3778088 0.5154945), wk = 0.0200000 k( 25) = ( 0.2500000 0.3778088 0.8188990), wk = 0.0200000 k( 26) = ( 0.2500000 0.3778088 1.1223035), wk = 0.0200000 k( 27) = ( 0.2500000 0.3778088 -0.0913144), wk = 0.0200000 k( 28) = ( 0.2500000 0.3778088 0.2120901), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4258800 -0.2111132), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4258800 0.0922912), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4258800 0.3956957), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4258800 -0.8179222), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4258800 -0.5145177), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2249578 -0.0294613), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2249578 0.2739432), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2249578 0.5773476), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2249578 -0.6362702), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2249578 -0.3328658), wk = 0.0200000 k( 39) = ( -0.5000000 0.0480712 -0.3043813), wk = 0.0100000 k( 40) = ( -0.5000000 0.0480712 -0.0009768), wk = 0.0200000 k( 41) = ( -0.5000000 0.0480712 0.3024276), wk = 0.0200000 k( 42) = ( -0.5000000 0.2489934 -0.1227293), wk = 0.0200000 k( 43) = ( -0.5000000 0.2489934 0.1806751), wk = 0.0200000 k( 44) = ( -0.5000000 0.2489934 0.4840796), wk = 0.0200000 k( 45) = ( -0.5000000 0.2489934 -0.7295383), wk = 0.0200000 k( 46) = ( -0.5000000 0.2489934 -0.4261338), wk = 0.0200000 k( 47) = ( -0.5000000 0.4499156 0.0589226), wk = 0.0200000 k( 48) = ( -0.5000000 0.4499156 0.3623271), wk = 0.0200000 k( 49) = ( -0.5000000 0.4499156 0.6657315), wk = 0.0200000 k( 50) = ( -0.5000000 0.4499156 -0.5478863), wk = 0.0200000 k( 51) = ( -0.5000000 0.4499156 -0.2444819), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0200000 k( 18) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0200000 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 24) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 28) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4000000 0.2000000), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4000000 0.4000000), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4000000 -0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4000000 -0.2000000), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2000000 0.2000000), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2000000 0.4000000), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2000000 -0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2000000 -0.2000000), wk = 0.0200000 k( 39) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0100000 k( 40) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0200000 k( 41) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 44) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 46) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 47) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000 k( 48) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 49) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 50) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 51) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 142791 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 63151 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 448, 76) NL pseudopotentials 0.49 Mb ( 224, 144) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 3967) G-vector shells 0.03 Mb ( 3749) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 448, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.33 Mb ( 144, 2, 76) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99984, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 25.7 secs total energy = -274.82978529 Ry Harris-Foulkes estimate = -276.99227669 Ry estimated scf accuracy < 2.99596999 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 3.4 total cpu time spent up to now is 47.6 secs total energy = -275.28544886 Ry Harris-Foulkes estimate = -278.56105999 Ry estimated scf accuracy < 9.32991777 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 62.5 secs total energy = -275.95176816 Ry Harris-Foulkes estimate = -276.07102062 Ry estimated scf accuracy < 0.75763789 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 85.8 secs total energy = -276.44660041 Ry Harris-Foulkes estimate = -276.49541930 Ry estimated scf accuracy < 0.13173536 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.3 total cpu time spent up to now is 99.8 secs total energy = -276.46530665 Ry Harris-Foulkes estimate = -276.48152322 Ry estimated scf accuracy < 0.06269095 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-05, avg # of iterations = 1.0 total cpu time spent up to now is 114.2 secs total energy = -276.47510074 Ry Harris-Foulkes estimate = -276.47603959 Ry estimated scf accuracy < 0.00440970 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 5.3 total cpu time spent up to now is 139.0 secs total energy = -276.47759718 Ry Harris-Foulkes estimate = -276.47816503 Ry estimated scf accuracy < 0.00569254 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 1.0 total cpu time spent up to now is 153.8 secs total energy = -276.47761315 Ry Harris-Foulkes estimate = -276.47792742 Ry estimated scf accuracy < 0.00413920 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 168.5 secs total energy = -276.47729483 Ry Harris-Foulkes estimate = -276.47769247 Ry estimated scf accuracy < 0.00379780 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 183.2 secs total energy = -276.47710892 Ry Harris-Foulkes estimate = -276.47736379 Ry estimated scf accuracy < 0.00211154 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 197.9 secs total energy = -276.47708093 Ry Harris-Foulkes estimate = -276.47716951 Ry estimated scf accuracy < 0.00094760 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 212.5 secs total energy = -276.47687764 Ry Harris-Foulkes estimate = -276.47711171 Ry estimated scf accuracy < 0.00056476 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 3.5 total cpu time spent up to now is 234.4 secs total energy = -276.47710532 Ry Harris-Foulkes estimate = -276.47714601 Ry estimated scf accuracy < 0.00021848 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 249.1 secs total energy = -276.47709086 Ry Harris-Foulkes estimate = -276.47711282 Ry estimated scf accuracy < 0.00010732 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 264.9 secs total energy = -276.47709440 Ry Harris-Foulkes estimate = -276.47710277 Ry estimated scf accuracy < 0.00002490 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 280.6 secs total energy = -276.47709770 Ry Harris-Foulkes estimate = -276.47709814 Ry estimated scf accuracy < 0.00000252 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 3.9 total cpu time spent up to now is 302.7 secs total energy = -276.47709863 Ry Harris-Foulkes estimate = -276.47709933 Ry estimated scf accuracy < 0.00000272 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 317.8 secs total energy = -276.47709880 Ry Harris-Foulkes estimate = -276.47709897 Ry estimated scf accuracy < 0.00000065 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 336.4 secs total energy = -276.47709898 Ry Harris-Foulkes estimate = -276.47709900 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 351.1 secs total energy = -276.47709895 Ry Harris-Foulkes estimate = -276.47709899 Ry estimated scf accuracy < 0.00000017 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 365.8 secs total energy = -276.47709894 Ry Harris-Foulkes estimate = -276.47709896 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 388.0 secs total energy = -276.47709896 Ry Harris-Foulkes estimate = -276.47709896 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 402.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7839 PWs) bands (ev): -19.9833 -19.9833 -19.3413 -19.3413 -18.9377 -18.9377 -18.7344 -18.7344 -18.4782 -18.4782 -18.4051 -18.4051 -18.3195 -18.3195 -17.4599 -17.4599 -10.1205 -10.1205 -8.6882 -8.6882 -8.0458 -8.0458 -7.0864 -7.0864 -6.6172 -6.6172 -6.5826 -6.5826 -6.4202 -6.4202 -6.4123 -6.4123 -6.2760 -6.2760 -5.4864 -5.4864 -3.6649 -3.6649 -3.4729 -3.4729 -3.1681 -3.1681 -3.0744 -3.0744 -2.9379 -2.9379 -2.7464 -2.7464 -2.6962 -2.6962 -2.6404 -2.6404 -2.5927 -2.5927 -2.3361 -2.3361 -2.2634 -2.2634 -2.2248 -2.2248 -2.1017 -2.1017 -1.7301 -1.7301 -1.6468 -1.6468 -1.0089 -1.0089 -0.2095 -0.2095 0.7416 0.7416 5.2368 5.2368 5.4548 5.4548 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 0.9907 0.9907 0.1899 0.1899 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 0.3034 ( 7869 PWs) bands (ev): -19.9285 -19.9285 -19.4158 -19.4158 -18.9212 -18.9212 -18.7181 -18.7181 -18.5784 -18.5784 -18.4311 -18.4311 -18.1615 -18.1615 -17.5236 -17.5236 -10.0194 -10.0194 -8.9338 -8.9338 -7.8255 -7.8255 -7.1050 -7.1050 -6.5736 -6.5736 -6.5151 -6.5151 -6.3947 -6.3947 -6.3274 -6.3274 -6.2271 -6.2271 -5.5640 -5.5640 -3.5269 -3.5269 -3.5238 -3.5238 -3.4086 -3.4086 -3.2422 -3.2422 -3.0168 -3.0168 -2.9258 -2.9258 -2.8093 -2.8093 -2.6843 -2.6843 -2.4943 -2.4943 -2.4327 -2.4327 -2.3222 -2.3222 -2.3072 -2.3072 -1.7688 -1.7688 -1.6884 -1.6884 -1.4335 -1.4335 -1.1311 -1.1311 -0.0899 -0.0899 0.6947 0.6947 5.1685 5.1685 5.2753 5.2753 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 0.9995 0.9995 0.8333 0.8333 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 0.6068 ( 7879 PWs) bands (ev): -19.7813 -19.7813 -19.5887 -19.5887 -18.8696 -18.8696 -18.7828 -18.7828 -18.5715 -18.5715 -18.4961 -18.4961 -17.9244 -17.9244 -17.6944 -17.6944 -9.7412 -9.7412 -9.3499 -9.3499 -7.4824 -7.4824 -7.2207 -7.2207 -6.4696 -6.4696 -6.4019 -6.4019 -6.2981 -6.2981 -6.1996 -6.1996 -6.1020 -6.1020 -5.8263 -5.8263 -3.7193 -3.7193 -3.5028 -3.5028 -3.4749 -3.4749 -3.3687 -3.3687 -3.1345 -3.1345 -3.0515 -3.0515 -2.8173 -2.8173 -2.7684 -2.7684 -2.6255 -2.6255 -2.5632 -2.5632 -2.2734 -2.2734 -2.2365 -2.2365 -1.8385 -1.8385 -1.7961 -1.7961 -1.1402 -1.1402 -1.0588 -1.0588 0.2046 0.2046 0.5164 0.5164 5.0711 5.0711 5.0762 5.0762 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 0.9999 0.9999 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 0.2009 0.1817 ( 7873 PWs) bands (ev): -19.9199 -19.9199 -19.4529 -19.4529 -18.8623 -18.8623 -18.7090 -18.7090 -18.6172 -18.6172 -18.4429 -18.4429 -18.1342 -18.1342 -17.5418 -17.5418 -9.9525 -9.9525 -8.9866 -8.9866 -7.8096 -7.8096 -7.2439 -7.2439 -6.8185 -6.8185 -6.7163 -6.7163 -6.4925 -6.4925 -6.0600 -6.0600 -5.7162 -5.7162 -5.3842 -5.3842 -3.8940 -3.8940 -3.6731 -3.6731 -3.3778 -3.3778 -3.2038 -3.2038 -3.1870 -3.1870 -2.9464 -2.9464 -2.8175 -2.8175 -2.6033 -2.6033 -2.5324 -2.5324 -2.3718 -2.3718 -2.2250 -2.2250 -2.1264 -2.1264 -1.7364 -1.7364 -1.6445 -1.6445 -1.5391 -1.5391 -1.1397 -1.1397 -0.0385 -0.0385 0.6794 0.6794 5.1962 5.1962 5.3602 5.3602 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 0.9941 0.9941 0.1647 0.1647 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 = 0.0000 0.2009 0.4851 ( 7884 PWs) bands (ev): -19.8081 -19.8081 -19.5520 -19.5520 -18.8728 -18.8728 -18.8506 -18.8506 -18.4845 -18.4845 -18.4733 -18.4733 -17.9928 -17.9928 -17.6758 -17.6758 -9.7271 -9.7271 -9.2884 -9.2884 -7.5324 -7.5324 -7.4354 -7.4354 -6.6498 -6.6498 -6.5698 -6.5698 -6.4069 -6.4069 -6.0177 -6.0177 -5.7029 -5.7029 -5.4378 -5.4378 -3.9772 -3.9772 -3.7608 -3.7608 -3.4550 -3.4550 -3.3737 -3.3737 -3.2734 -3.2734 -2.9666 -2.9666 -2.8291 -2.8291 -2.8146 -2.8146 -2.5975 -2.5975 -2.5175 -2.5175 -2.1651 -2.1651 -2.1321 -2.1321 -1.7823 -1.7823 -1.7037 -1.7037 -1.2585 -1.2585 -1.0598 -1.0598 0.1732 0.1732 0.5702 0.5702 4.9668 4.9668 5.3533 5.3533 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 0.9998 0.9998 0.9390 0.9390 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 0.2009 0.7885 ( 7881 PWs) bands (ev): -19.7124 -19.7124 -19.6522 -19.6522 -18.9600 -18.9600 -18.7953 -18.7953 -18.5556 -18.5556 -18.3694 -18.3694 -17.8752 -17.8752 -17.7916 -17.7916 -9.6247 -9.6247 -9.3988 -9.3988 -7.6551 -7.6551 -7.2844 -7.2844 -6.7098 -6.7098 -6.5196 -6.5196 -6.2302 -6.2302 -6.1789 -6.1789 -5.6912 -5.6912 -5.4865 -5.4865 -3.8017 -3.8017 -3.6783 -3.6783 -3.5804 -3.5804 -3.5234 -3.5234 -3.1212 -3.1212 -3.0594 -3.0594 -2.8408 -2.8408 -2.7917 -2.7917 -2.6587 -2.6587 -2.5523 -2.5523 -2.1473 -2.1473 -2.0763 -2.0763 -1.8617 -1.8617 -1.8179 -1.8179 -1.1277 -1.1277 -1.0594 -1.0594 0.3279 0.3279 0.4342 0.4342 4.9366 4.9366 5.3582 5.3582 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 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 0.2009-0.4252 ( 7882 PWs) bands (ev): -19.8617 -19.8617 -19.5197 -19.5197 -18.9394 -18.9394 -18.7472 -18.7472 -18.5800 -18.5800 -18.3629 -18.3629 -18.0591 -18.0591 -17.6132 -17.6132 -9.8920 -9.8920 -9.0628 -9.0628 -7.8714 -7.8714 -7.1336 -7.1336 -6.8323 -6.8323 -6.7210 -6.7210 -6.3788 -6.3788 -6.1638 -6.1638 -5.5822 -5.5822 -5.5258 -5.5258 -3.7478 -3.7478 -3.6021 -3.6021 -3.4510 -3.4510 -3.4041 -3.4041 -3.0362 -3.0362 -2.9627 -2.9627 -2.8205 -2.8205 -2.7294 -2.7294 -2.4946 -2.4946 -2.4587 -2.4587 -2.2604 -2.2604 -2.1057 -2.1057 -1.8606 -1.8606 -1.7822 -1.7822 -1.2244 -1.2244 -1.1457 -1.1457 0.0522 0.0522 0.6064 0.6064 5.0945 5.0945 5.4004 5.4004 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 0.9998 0.9998 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 0.2009-0.1218 ( 7872 PWs) bands (ev): -19.9407 -19.9407 -19.4490 -19.4490 -18.8582 -18.8582 -18.7382 -18.7382 -18.5231 -18.5231 -18.4938 -18.4938 -18.1422 -18.1422 -17.5185 -17.5185 -10.0132 -10.0132 -8.8737 -8.8737 -7.9647 -7.9647 -7.0976 -7.0976 -6.9164 -6.9164 -6.8275 -6.8275 -6.4904 -6.4904 -6.1453 -6.1453 -5.6704 -5.6704 -5.4197 -5.4197 -3.8071 -3.8071 -3.6901 -3.6901 -3.3238 -3.3238 -3.0358 -3.0358 -2.9796 -2.9796 -2.9310 -2.9310 -2.7278 -2.7278 -2.5629 -2.5629 -2.5299 -2.5299 -2.4676 -2.4676 -2.2546 -2.2546 -2.1283 -2.1283 -1.7944 -1.7944 -1.6974 -1.6974 -1.6940 -1.6940 -1.0362 -1.0362 -0.0933 -0.0933 0.6773 0.6773 5.2880 5.2880 5.3757 5.3757 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 0.9999 0.9999 0.9058 0.9058 0.8828 0.8828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4018 0.3633 ( 7901 PWs) bands (ev): -19.7849 -19.7849 -19.5643 -19.5643 -18.9854 -18.9854 -18.8473 -18.8473 -18.4530 -18.4530 -18.3270 -18.3270 -18.0146 -18.0146 -17.7372 -17.7372 -9.6065 -9.6065 -9.2882 -9.2882 -7.7187 -7.7187 -7.6320 -7.6320 -6.8168 -6.8168 -6.5924 -6.5924 -6.4063 -6.4063 -5.9528 -5.9528 -5.1091 -5.1091 -4.7553 -4.7553 -4.5272 -4.5272 -3.9121 -3.9121 -3.8593 -3.8593 -3.5302 -3.5302 -3.3140 -3.3140 -2.8936 -2.8936 -2.8382 -2.8382 -2.7232 -2.7232 -2.6089 -2.6089 -2.4904 -2.4904 -2.1307 -2.1307 -1.9376 -1.9376 -1.7452 -1.7452 -1.6760 -1.6760 -1.3280 -1.3280 -1.0396 -1.0396 0.2297 0.2297 0.5661 0.5661 5.0994 5.0994 5.4925 5.4925 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 0.9969 0.9969 0.6662 0.6662 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 0.4018 0.6667 ( 7896 PWs) bands (ev): -19.7244 -19.7244 -19.6276 -19.6276 -19.0201 -19.0201 -18.8248 -18.8248 -18.4954 -18.4954 -18.2717 -18.2717 -17.9253 -17.9253 -17.8255 -17.8255 -9.4711 -9.4711 -9.4305 -9.4305 -7.8118 -7.8118 -7.5211 -7.5211 -6.8351 -6.8351 -6.5799 -6.5799 -6.3292 -6.3292 -6.0360 -6.0360 -5.1563 -5.1563 -4.6871 -4.6871 -4.4335 -4.4335 -4.0862 -4.0862 -3.7654 -3.7654 -3.5764 -3.5764 -3.2249 -3.2249 -2.9033 -2.9033 -2.8579 -2.8579 -2.7637 -2.7637 -2.6537 -2.6537 -2.5056 -2.5056 -2.0655 -2.0655 -1.9387 -1.9387 -1.8025 -1.8025 -1.7391 -1.7391 -1.2576 -1.2576 -1.0266 -1.0266 0.3318 0.3318 0.4759 0.4759 5.0566 5.0566 5.4757 5.4757 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 0.9952 0.9952 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 0.4018 0.9701 ( 7885 PWs) bands (ev): -19.7369 -19.7369 -19.6870 -19.6870 -18.9134 -18.9134 -18.7663 -18.7663 -18.5589 -18.5589 -18.3829 -18.3829 -17.8609 -17.8609 -17.7820 -17.7820 -9.6034 -9.6034 -9.3626 -9.3626 -7.7949 -7.7949 -7.4085 -7.4085 -6.9995 -6.9995 -6.8346 -6.8346 -6.1944 -6.1944 -6.1663 -6.1663 -5.1181 -5.1181 -4.7366 -4.7366 -4.3033 -4.3033 -4.2532 -4.2532 -3.6454 -3.6454 -3.3426 -3.3426 -3.0117 -3.0117 -2.9510 -2.9510 -2.7789 -2.7789 -2.7434 -2.7434 -2.5299 -2.5299 -2.4243 -2.4243 -1.9926 -1.9926 -1.9629 -1.9629 -1.9106 -1.9106 -1.8549 -1.8549 -1.2207 -1.2207 -1.1361 -1.1361 0.3139 0.3139 0.4193 0.4193 5.1991 5.1991 5.4094 5.4094 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 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 0.4018-0.2435 ( 7888 PWs) bands (ev): -19.8199 -19.8199 -19.6424 -19.6424 -18.7614 -18.7614 -18.7425 -18.7425 -18.5821 -18.5821 -18.5401 -18.5401 -17.9030 -17.9030 -17.6791 -17.6791 -9.7128 -9.7128 -9.2879 -9.2879 -7.7325 -7.7325 -7.3754 -7.3754 -7.0829 -7.0829 -6.9975 -6.9975 -6.2871 -6.2871 -6.0998 -6.0998 -5.0249 -5.0249 -4.8866 -4.8866 -4.4004 -4.4004 -4.0712 -4.0712 -3.6164 -3.6164 -3.3544 -3.3544 -2.8556 -2.8556 -2.8552 -2.8552 -2.6677 -2.6677 -2.5811 -2.5811 -2.5077 -2.5077 -2.4311 -2.4311 -2.1148 -2.1148 -1.9689 -1.9689 -1.9042 -1.9042 -1.8466 -1.8466 -1.3450 -1.3450 -1.1377 -1.1377 0.1905 0.1905 0.4846 0.4846 5.3537 5.3537 5.4746 5.4746 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 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 0.4018 0.0599 ( 7878 PWs) bands (ev): -19.8342 -19.8342 -19.5847 -19.5847 -18.8368 -18.8368 -18.8046 -18.8046 -18.4965 -18.4965 -18.4847 -18.4847 -17.9794 -17.9794 -17.6656 -17.6656 -9.7084 -9.7084 -9.2471 -9.2471 -7.6915 -7.6915 -7.5379 -7.5379 -7.0189 -7.0189 -6.8044 -6.8044 -6.3608 -6.3608 -5.9979 -5.9979 -5.0414 -5.0414 -4.8862 -4.8862 -4.4978 -4.4978 -3.9074 -3.9074 -3.7505 -3.7505 -3.3102 -3.3102 -3.1139 -3.1139 -2.8576 -2.8576 -2.8177 -2.8177 -2.6679 -2.6679 -2.5308 -2.5308 -2.3788 -2.3788 -2.1493 -2.1493 -1.9413 -1.9413 -1.7968 -1.7968 -1.7320 -1.7320 -1.3670 -1.3670 -1.1317 -1.1317 0.1686 0.1686 0.5499 0.5499 5.2054 5.2054 5.5444 5.5444 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 0.9999 0.9999 0.9919 0.9919 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 = 0.2500-0.0240 0.1522 ( 7868 PWs) bands (ev): -19.9172 -19.9172 -19.4953 -19.4953 -18.8286 -18.8286 -18.7397 -18.7397 -18.5482 -18.5482 -18.5027 -18.5027 -18.0837 -18.0837 -17.5503 -17.5503 -9.9544 -9.9544 -8.9654 -8.9654 -7.9200 -7.9200 -7.0991 -7.0991 -7.0399 -7.0399 -6.8790 -6.8790 -6.4453 -6.4453 -6.0957 -6.0957 -5.4889 -5.4889 -5.3541 -5.3541 -3.9442 -3.9442 -3.6877 -3.6877 -3.4926 -3.4926 -3.0671 -3.0671 -2.9828 -2.9828 -2.9200 -2.9200 -2.7165 -2.7165 -2.5501 -2.5501 -2.5318 -2.5318 -2.4440 -2.4440 -2.2451 -2.2451 -2.0811 -2.0811 -1.8214 -1.8214 -1.7238 -1.7238 -1.5937 -1.5937 -1.0533 -1.0533 -0.0327 -0.0327 0.6410 0.6410 5.3138 5.3138 5.3606 5.3606 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 0.9853 0.9853 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0240 0.4556 ( 7885 PWs) bands (ev): -19.8350 -19.8350 -19.5597 -19.5597 -18.9369 -18.9369 -18.7506 -18.7506 -18.5807 -18.5807 -18.3572 -18.3572 -18.0150 -18.0150 -17.6496 -17.6496 -9.8325 -9.8325 -9.1240 -9.1240 -7.8705 -7.8705 -7.1826 -7.1826 -6.8887 -6.8887 -6.7769 -6.7769 -6.3286 -6.3286 -6.1400 -6.1400 -5.4854 -5.4854 -5.3543 -5.3543 -3.8581 -3.8581 -3.7550 -3.7550 -3.4646 -3.4646 -3.4281 -3.4281 -3.0255 -3.0255 -2.9623 -2.9623 -2.7980 -2.7980 -2.7471 -2.7471 -2.5068 -2.5068 -2.4524 -2.4524 -2.1897 -2.1897 -2.0529 -2.0529 -1.8796 -1.8796 -1.8104 -1.8104 -1.1904 -1.1904 -1.1581 -1.1581 0.1121 0.1121 0.5686 0.5686 5.1016 5.1016 5.4423 5.4423 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 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 = 0.2500-0.0240 0.7590 ( 7887 PWs) bands (ev): -19.6913 -19.6913 -19.6701 -19.6701 -18.9822 -18.9822 -18.8024 -18.8024 -18.5431 -18.5431 -18.3341 -18.3341 -17.8655 -17.8655 -17.8241 -17.8241 -9.5796 -9.5796 -9.4116 -9.4116 -7.7092 -7.7092 -7.3398 -7.3398 -6.7569 -6.7569 -6.5454 -6.5454 -6.2471 -6.2471 -6.1463 -6.1463 -5.5743 -5.5743 -5.2921 -5.2921 -3.9448 -3.9448 -3.7511 -3.7511 -3.6239 -3.6239 -3.5336 -3.5336 -3.1565 -3.1565 -3.0222 -3.0222 -2.8473 -2.8473 -2.7816 -2.7816 -2.6718 -2.6718 -2.5390 -2.5390 -2.0832 -2.0832 -2.0516 -2.0516 -1.8634 -1.8634 -1.7984 -1.7984 -1.1582 -1.1582 -1.0470 -1.0470 0.3662 0.3662 0.4102 0.4102 4.9396 4.9396 5.4411 5.4411 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 0.9999 0.9999 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 = 0.2500-0.0240-0.4546 ( 7887 PWs) bands (ev): -19.8069 -19.8069 -19.5498 -19.5498 -18.9048 -18.9048 -18.8512 -18.8512 -18.4720 -18.4720 -18.4348 -18.4348 -18.0067 -18.0067 -17.6847 -17.6847 -9.7043 -9.7043 -9.2776 -9.2776 -7.5669 -7.5669 -7.5118 -7.5118 -6.7087 -6.7087 -6.5835 -6.5835 -6.4153 -6.4153 -5.9827 -5.9827 -5.5626 -5.5626 -5.2806 -5.2806 -4.0936 -4.0936 -3.8116 -3.8116 -3.5020 -3.5020 -3.3916 -3.3916 -3.3446 -3.3446 -2.9438 -2.9438 -2.8323 -2.8323 -2.7883 -2.7883 -2.6005 -2.6005 -2.5095 -2.5095 -2.1473 -2.1473 -2.0723 -2.0723 -1.7704 -1.7704 -1.6847 -1.6847 -1.2859 -1.2859 -1.0584 -1.0584 0.1805 0.1805 0.5762 0.5762 4.9762 4.9762 5.4301 5.4301 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 0.9995 0.9995 0.7913 0.7913 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 = 0.2500-0.0240-0.1512 ( 7877 PWs) bands (ev): -19.9054 -19.9054 -19.4804 -19.4804 -18.8467 -18.8467 -18.7435 -18.7435 -18.5863 -18.5863 -18.4511 -18.4511 -18.1047 -18.1047 -17.5637 -17.5637 -9.9063 -9.9063 -9.0332 -9.0332 -7.7972 -7.7972 -7.3062 -7.3062 -6.8994 -6.8994 -6.7457 -6.7457 -6.4676 -6.4676 -6.0083 -6.0083 -5.5561 -5.5561 -5.2911 -5.2911 -4.0362 -4.0362 -3.7064 -3.7064 -3.3653 -3.3653 -3.3472 -3.3472 -3.1820 -3.1820 -2.9232 -2.9232 -2.7935 -2.7935 -2.6096 -2.6096 -2.5355 -2.5355 -2.3681 -2.3681 -2.2165 -2.2165 -2.0668 -2.0668 -1.7460 -1.7460 -1.6528 -1.6528 -1.5072 -1.5072 -1.1394 -1.1394 0.0020 0.0020 0.6582 0.6582 5.1858 5.1858 5.4186 5.4186 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 0.9971 0.9971 0.2674 0.2674 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 0.1769 0.3338 ( 7875 PWs) bands (ev): -19.8021 -19.8021 -19.6231 -19.6231 -18.8610 -18.8610 -18.7934 -18.7934 -18.5124 -18.5124 -18.4551 -18.4551 -17.9308 -17.9308 -17.7097 -17.7097 -9.6270 -9.6270 -9.3346 -9.3346 -7.6329 -7.6329 -7.6142 -7.6142 -7.0291 -7.0291 -6.8173 -6.8173 -6.3187 -6.3187 -6.0280 -6.0280 -4.8615 -4.8615 -4.7289 -4.7289 -4.6549 -4.6549 -4.1092 -4.1092 -3.7424 -3.7424 -3.3021 -3.3021 -3.0888 -3.0888 -2.8715 -2.8715 -2.8139 -2.8139 -2.6906 -2.6906 -2.5296 -2.5296 -2.3887 -2.3887 -2.1095 -2.1095 -1.9200 -1.9200 -1.8166 -1.8166 -1.7759 -1.7759 -1.3235 -1.3235 -1.1292 -1.1292 0.2324 0.2324 0.4993 0.4993 5.2335 5.2335 5.4425 5.4425 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 0.9997 0.9997 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 0.1769 0.6372 ( 7883 PWs) bands (ev): -19.7036 -19.7036 -19.6535 -19.6535 -18.9395 -18.9395 -18.9347 -18.9347 -18.3683 -18.3683 -18.3620 -18.3620 -17.9114 -17.9114 -17.8432 -17.8432 -9.4883 -9.4883 -9.3956 -9.3956 -7.7115 -7.7115 -7.6811 -7.6811 -6.7274 -6.7274 -6.7070 -6.7070 -6.2308 -6.2308 -6.1455 -6.1455 -4.7845 -4.7845 -4.7464 -4.7464 -4.4981 -4.4981 -4.3398 -4.3398 -3.5912 -3.5912 -3.5097 -3.5097 -3.1970 -3.1970 -3.0955 -3.0955 -2.8312 -2.8312 -2.8119 -2.8119 -2.6095 -2.6095 -2.5941 -2.5941 -1.9630 -1.9630 -1.9196 -1.9196 -1.8764 -1.8764 -1.8679 -1.8679 -1.1198 -1.1198 -1.0737 -1.0737 0.3688 0.3688 0.4464 0.4464 5.4262 5.4262 5.4638 5.4638 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 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 0.1769 0.9407 ( 7889 PWs) bands (ev): -19.7288 -19.7288 -19.6267 -19.6267 -18.9634 -18.9634 -18.9058 -18.9058 -18.3928 -18.3928 -18.3425 -18.3425 -17.9430 -17.9430 -17.8130 -17.8130 -9.5175 -9.5175 -9.3655 -9.3655 -7.7120 -7.7120 -7.6815 -7.6815 -6.7660 -6.7660 -6.6666 -6.6666 -6.2900 -6.2900 -6.0823 -6.0823 -4.8274 -4.8274 -4.7081 -4.7081 -4.5619 -4.5619 -4.2605 -4.2605 -3.6711 -3.6711 -3.4739 -3.4739 -3.2652 -3.2652 -2.9951 -2.9951 -2.8525 -2.8525 -2.8005 -2.8005 -2.6221 -2.6221 -2.5604 -2.5604 -2.0139 -2.0139 -1.9324 -1.9324 -1.8434 -1.8434 -1.8093 -1.8093 -1.1764 -1.1764 -1.0459 -1.0459 0.3283 0.3283 0.4846 0.4846 5.3407 5.3407 5.5412 5.5414 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 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 0.1769-0.2730 ( 7871 PWs) bands (ev): -19.8173 -19.8173 -19.6051 -19.6051 -18.8719 -18.8719 -18.7690 -18.7690 -18.5374 -18.5374 -18.4435 -18.4435 -17.9514 -17.9514 -17.6914 -17.6914 -9.6443 -9.6443 -9.3157 -9.3157 -7.6339 -7.6339 -7.6147 -7.6147 -7.0575 -7.0575 -6.7816 -6.7816 -6.3500 -6.3500 -5.9936 -5.9936 -4.9104 -4.9104 -4.6945 -4.6945 -4.6885 -4.6885 -4.0455 -4.0455 -3.8136 -3.8136 -3.2971 -3.2971 -3.1191 -3.1191 -2.8375 -2.8375 -2.7863 -2.7863 -2.6585 -2.6585 -2.5503 -2.5503 -2.3562 -2.3562 -2.1417 -2.1417 -1.9097 -1.9097 -1.7853 -1.7853 -1.7302 -1.7302 -1.3903 -1.3903 -1.1314 -1.1314 0.2094 0.2094 0.5214 0.5214 5.1569 5.1569 5.3684 5.3684 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 0.9998 0.9998 0.9908 0.9908 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 0.1769 0.0304 ( 7861 PWs) bands (ev): -19.8504 -19.8504 -19.6107 -19.6107 -18.7359 -18.7359 -18.6908 -18.6908 -18.6069 -18.6069 -18.5932 -18.5932 -17.9352 -17.9352 -17.6464 -17.6464 -9.6924 -9.6924 -9.3154 -9.3154 -7.5748 -7.5748 -7.5593 -7.5593 -7.2179 -7.2179 -6.8554 -6.8554 -6.3632 -6.3632 -5.9950 -5.9950 -4.9447 -4.9447 -4.7112 -4.7112 -4.7068 -4.7068 -3.9830 -3.9830 -3.9685 -3.9685 -3.0240 -3.0240 -2.9004 -2.9004 -2.7673 -2.7673 -2.7507 -2.7507 -2.5949 -2.5949 -2.5040 -2.5040 -2.2565 -2.2565 -2.1507 -2.1507 -1.8891 -1.8891 -1.8308 -1.8308 -1.8045 -1.8045 -1.7210 -1.7210 -1.0040 -1.0040 0.1700 0.1700 0.5131 0.5131 5.0147 5.0147 5.3279 5.3279 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 0.9821 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.5155 ( 7887 PWs) bands (ev): -19.7065 -19.7065 -19.6483 -19.6483 -19.0133 -19.0133 -18.8173 -18.8173 -18.5119 -18.5119 -18.2831 -18.2831 -17.8922 -17.8922 -17.8418 -17.8418 -9.4803 -9.4803 -9.4468 -9.4468 -7.7917 -7.7917 -7.4636 -7.4636 -6.8186 -6.8186 -6.5731 -6.5731 -6.3018 -6.3018 -6.0708 -6.0708 -5.3023 -5.3023 -4.8901 -4.8901 -4.2668 -4.2668 -3.9527 -3.9527 -3.7207 -3.7207 -3.5662 -3.5662 -3.2058 -3.2058 -2.9382 -2.9382 -2.8554 -2.8554 -2.7709 -2.7709 -2.6672 -2.6672 -2.5154 -2.5154 -2.0500 -2.0500 -1.9720 -1.9720 -1.8339 -1.8339 -1.7559 -1.7559 -1.2252 -1.2252 -1.0306 -1.0306 0.3587 0.3587 0.4417 0.4417 4.9989 4.9989 5.5705 5.5705 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 0.9986 0.9986 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 0.3778 0.8189 ( 7876 PWs) bands (ev): -19.7261 -19.7261 -19.6333 -19.6333 -18.9411 -18.9411 -18.9014 -18.9014 -18.4247 -18.4247 -18.3596 -18.3596 -17.9289 -17.9289 -17.7997 -17.7997 -9.5637 -9.5637 -9.3604 -9.3604 -7.7064 -7.7064 -7.5640 -7.5640 -6.7085 -6.7085 -6.6861 -6.6861 -6.2537 -6.2537 -6.1300 -6.1300 -5.1284 -5.1284 -5.0803 -5.0803 -4.1763 -4.1763 -4.0344 -4.0344 -3.5977 -3.5977 -3.4948 -3.4948 -3.1924 -3.1924 -3.0858 -3.0858 -2.8375 -2.8375 -2.8170 -2.8170 -2.6128 -2.6128 -2.5823 -2.5823 -2.0267 -2.0267 -1.9742 -1.9742 -1.8615 -1.8615 -1.8406 -1.8406 -1.1202 -1.1202 -1.0716 -1.0716 0.3257 0.3257 0.4721 0.4721 5.3144 5.3144 5.3357 5.3357 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 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 0.3778 1.1223 ( 7882 PWs) bands (ev): -19.7448 -19.7448 -19.6703 -19.6703 -18.9477 -18.9477 -18.7438 -18.7438 -18.5865 -18.5865 -18.3431 -18.3431 -17.8841 -17.8841 -17.7673 -17.7673 -9.6589 -9.6589 -9.3073 -9.3073 -7.8591 -7.8591 -7.2891 -7.2891 -7.0183 -7.0183 -6.7767 -6.7767 -6.2119 -6.2119 -6.1664 -6.1664 -5.3141 -5.3141 -4.8723 -4.8723 -4.2085 -4.2085 -4.0533 -4.0533 -3.7103 -3.7103 -3.2878 -3.2878 -3.0169 -3.0169 -2.9230 -2.9230 -2.7885 -2.7885 -2.7307 -2.7307 -2.5578 -2.5578 -2.4003 -2.4003 -2.0174 -2.0174 -1.9828 -1.9828 -1.9069 -1.9069 -1.8362 -1.8362 -1.2470 -1.2470 -1.1219 -1.1219 0.2863 0.2863 0.4406 0.4406 5.0364 5.0364 5.3284 5.3284 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 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 0.3778-0.0913 ( 7876 PWs) bands (ev): -19.7329 -19.7329 -19.7116 -19.7116 -18.8701 -18.8701 -18.8366 -18.8366 -18.4841 -18.4841 -18.4297 -18.4297 -17.8272 -17.8272 -17.7780 -17.7780 -9.6789 -9.6789 -9.3184 -9.3184 -7.9169 -7.9169 -7.2010 -7.2010 -7.1104 -7.1104 -6.8152 -6.8152 -6.2778 -6.2778 -6.1130 -6.1130 -5.4029 -5.4029 -4.7318 -4.7318 -4.3993 -4.3993 -4.0257 -4.0257 -3.9388 -3.9388 -3.0087 -3.0087 -2.8204 -2.8204 -2.7765 -2.7765 -2.7335 -2.7335 -2.6285 -2.6285 -2.5416 -2.5416 -2.2682 -2.2682 -2.0675 -2.0675 -1.9169 -1.9169 -1.8690 -1.8690 -1.8395 -1.8395 -1.6699 -1.6699 -1.0014 -1.0014 0.2915 0.2915 0.4033 0.4033 4.8487 4.8487 4.8917 4.8917 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 0.5614 0.5614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.2121 ( 7872 PWs) bands (ev): -19.7143 -19.7143 -19.6936 -19.6936 -18.9865 -18.9865 -18.7059 -18.7059 -18.6249 -18.6249 -18.3019 -18.3019 -17.8322 -17.8322 -17.8275 -17.8275 -9.6084 -9.6084 -9.3625 -9.3625 -7.9054 -7.9054 -7.2197 -7.2197 -7.0992 -7.0992 -6.6745 -6.6745 -6.3013 -6.3013 -6.0657 -6.0657 -5.4150 -5.4150 -4.7375 -4.7375 -4.3896 -4.3896 -3.9443 -3.9443 -3.9049 -3.9049 -3.2462 -3.2462 -3.0677 -3.0677 -2.8342 -2.8342 -2.7373 -2.7373 -2.6660 -2.6660 -2.6170 -2.6170 -2.3121 -2.3121 -2.0904 -2.0904 -1.9105 -1.9105 -1.8213 -1.8213 -1.7562 -1.7562 -1.3983 -1.3983 -1.1168 -1.1168 0.3599 0.3599 0.3790 0.3790 4.8147 4.8147 5.0522 5.0522 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 0.9986 0.9986 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 = 0.2500-0.4259-0.2111 ( 7894 PWs) bands (ev): -19.8061 -19.8061 -19.5574 -19.5574 -18.8516 -18.8516 -18.8402 -18.8402 -18.5103 -18.5103 -18.4951 -18.4951 -17.9762 -17.9762 -17.6722 -17.6722 -9.7428 -9.7428 -9.3028 -9.3028 -7.5014 -7.5014 -7.3635 -7.3635 -6.5786 -6.5786 -6.5472 -6.5472 -6.3910 -6.3910 -6.0683 -6.0683 -5.8350 -5.8350 -5.5757 -5.5757 -3.8885 -3.8885 -3.6878 -3.6878 -3.4377 -3.4377 -3.3658 -3.3658 -3.1997 -3.1997 -2.9929 -2.9929 -2.8366 -2.8366 -2.8105 -2.8105 -2.6006 -2.6006 -2.5231 -2.5231 -2.2034 -2.2034 -2.1778 -2.1778 -1.7953 -1.7953 -1.7275 -1.7275 -1.2286 -1.2286 -1.0586 -1.0586 0.1716 0.1716 0.5606 0.5606 4.9730 4.9730 5.2764 5.2764 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 0.9999 0.9999 0.9887 0.9887 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 = 0.2500-0.4259 0.0923 ( 7879 PWs) bands (ev): -19.8590 -19.8590 -19.5108 -19.5108 -18.9679 -18.9679 -18.7656 -18.7656 -18.5545 -18.5545 -18.3458 -18.3458 -18.0657 -18.0657 -17.6133 -17.6133 -9.9151 -9.9151 -9.0459 -9.0459 -7.8902 -7.8902 -7.0529 -7.0529 -6.8087 -6.8087 -6.6044 -6.6044 -6.3756 -6.3756 -6.2515 -6.2515 -5.7029 -5.7029 -5.6406 -5.6406 -3.6642 -3.6642 -3.5496 -3.5496 -3.4026 -3.4026 -3.3804 -3.3804 -3.0183 -3.0183 -2.9521 -2.9521 -2.8085 -2.8085 -2.7505 -2.7505 -2.5220 -2.5220 -2.4530 -2.4530 -2.3067 -2.3067 -2.1285 -2.1285 -1.8789 -1.8789 -1.7962 -1.7962 -1.1885 -1.1885 -1.1567 -1.1567 0.0419 0.0419 0.6070 0.6070 4.9814 4.9814 5.4360 5.4360 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 0.9999 0.9999 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 = 0.2500-0.4259 0.3957 ( 7882 PWs) bands (ev): -19.8406 -19.8406 -19.5321 -19.5321 -19.0171 -19.0171 -18.8665 -18.8665 -18.3579 -18.3579 -18.3544 -18.3544 -18.0601 -18.0601 -17.6379 -17.6379 -9.9426 -9.9426 -8.9601 -8.9601 -8.1009 -8.1009 -6.9842 -6.9842 -6.8269 -6.8269 -6.6048 -6.6048 -6.3962 -6.3962 -6.3096 -6.3096 -5.7395 -5.7395 -5.5459 -5.5459 -4.0126 -4.0126 -3.6717 -3.6717 -3.2825 -3.2825 -3.1504 -3.1504 -2.8155 -2.8155 -2.8112 -2.8112 -2.6702 -2.6702 -2.6061 -2.6061 -2.5975 -2.5975 -2.3894 -2.3894 -2.3263 -2.3263 -2.0337 -2.0337 -1.9817 -1.9817 -1.8593 -1.8593 -1.3827 -1.3827 -1.0750 -1.0750 0.0507 0.0507 0.5764 0.5764 4.7174 4.7174 5.0779 5.0779 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 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 = 0.2500-0.4259-0.8179 ( 7883 PWs) bands (ev): -19.7623 -19.7623 -19.5995 -19.5995 -19.0534 -19.0534 -18.8267 -18.8267 -18.4933 -18.4933 -18.2547 -18.2547 -17.9641 -17.9641 -17.7296 -17.7296 -9.8214 -9.8214 -9.1596 -9.1596 -7.9820 -7.9820 -6.9508 -6.9508 -6.8571 -6.8571 -6.4560 -6.4560 -6.3946 -6.3946 -6.1835 -6.1835 -5.8829 -5.8829 -5.4808 -5.4808 -4.1081 -4.1081 -3.7821 -3.7821 -3.2245 -3.2245 -3.1897 -3.1897 -2.9954 -2.9954 -2.8664 -2.8664 -2.8250 -2.8250 -2.6919 -2.6919 -2.6634 -2.6634 -2.3181 -2.3181 -2.2185 -2.2185 -2.0247 -2.0247 -1.8621 -1.8621 -1.7904 -1.7904 -1.3537 -1.3537 -1.0920 -1.0920 0.2002 0.2002 0.4960 0.4960 4.5433 4.5433 5.0690 5.0690 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 0.9999 0.9999 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 = 0.2500-0.4259-0.5145 ( 7896 PWs) bands (ev): -19.7031 -19.7031 -19.6550 -19.6550 -18.9974 -18.9974 -18.6949 -18.6949 -18.6623 -18.6623 -18.3397 -18.3397 -17.8536 -17.8536 -17.8038 -17.8038 -9.5876 -9.5876 -9.4672 -9.4672 -7.6918 -7.6918 -7.1170 -7.1170 -6.7446 -6.7446 -6.3841 -6.3841 -6.3545 -6.3545 -6.0482 -6.0482 -5.9614 -5.9614 -5.5043 -5.5043 -3.8974 -3.8974 -3.8090 -3.8090 -3.6828 -3.6828 -3.2242 -3.2242 -3.0797 -3.0797 -2.9094 -2.9094 -2.8297 -2.8297 -2.7959 -2.7959 -2.7481 -2.7481 -2.4741 -2.4741 -2.2048 -2.2048 -2.0712 -2.0712 -1.7905 -1.7905 -1.6950 -1.6950 -1.2838 -1.2838 -1.0366 -1.0366 0.3477 0.3477 0.4051 0.4051 4.6018 4.6018 5.5704 5.5706 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 0.9999 0.9999 0.8900 0.8900 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 = 0.2500-0.2250-0.0295 ( 7870 PWs) bands (ev): -19.9184 -19.9184 -19.4298 -19.4298 -18.9303 -18.9303 -18.7301 -18.7301 -18.5705 -18.5705 -18.4156 -18.4156 -18.1476 -18.1476 -17.5365 -17.5365 -10.0054 -10.0054 -8.9493 -8.9493 -7.8366 -7.8366 -7.0936 -7.0936 -6.6165 -6.6165 -6.4966 -6.4966 -6.4470 -6.4470 -6.3298 -6.3298 -6.1073 -6.1073 -5.5830 -5.5830 -3.5293 -3.5293 -3.5069 -3.5069 -3.4062 -3.4062 -3.2608 -3.2608 -3.0225 -3.0225 -2.9314 -2.9314 -2.8372 -2.8372 -2.6865 -2.6865 -2.4894 -2.4894 -2.4545 -2.4545 -2.3357 -2.3357 -2.2807 -2.2807 -1.7918 -1.7918 -1.7070 -1.7070 -1.3754 -1.3754 -1.1305 -1.1305 -0.0720 -0.0720 0.6821 0.6821 5.1365 5.1365 5.3009 5.3009 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 0.9999 0.9999 0.9515 0.9515 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 = 0.2500-0.2250 0.2739 ( 7872 PWs) bands (ev): -19.9095 -19.9095 -19.4312 -19.4312 -19.0189 -19.0189 -18.8284 -18.8284 -18.3837 -18.3837 -18.3330 -18.3330 -18.2076 -18.2076 -17.5515 -17.5515 -10.0428 -10.0428 -8.8071 -8.8071 -8.1022 -8.1022 -6.9299 -6.9299 -6.7537 -6.7537 -6.5673 -6.5673 -6.4452 -6.4452 -6.3535 -6.3535 -5.9890 -5.9890 -5.6626 -5.6626 -3.6661 -3.6661 -3.3813 -3.3813 -3.3670 -3.3670 -3.0621 -3.0621 -2.9467 -2.9467 -2.7941 -2.7941 -2.7447 -2.7447 -2.6601 -2.6601 -2.5778 -2.5778 -2.4753 -2.4753 -2.3912 -2.3912 -2.2097 -2.2097 -1.9196 -1.9196 -1.7913 -1.7913 -1.2786 -1.2786 -1.1716 -1.1716 -0.0866 -0.0866 0.6586 0.6586 4.9031 4.9031 5.4892 5.4893 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 0.9999 0.9999 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 = 0.2500-0.2250 0.5773 ( 7886 PWs) bands (ev): -19.8160 -19.8160 -19.5342 -19.5342 -19.0383 -19.0383 -18.8295 -18.8295 -18.4717 -18.4717 -18.3010 -18.3010 -18.0301 -18.0301 -17.6614 -17.6614 -9.9041 -9.9041 -9.0763 -9.0763 -7.9445 -7.9445 -6.8756 -6.8756 -6.7507 -6.7507 -6.5580 -6.5580 -6.3054 -6.3054 -6.2288 -6.2288 -5.8905 -5.8905 -5.8513 -5.8513 -3.8990 -3.8990 -3.5692 -3.5692 -3.2145 -3.2145 -3.1306 -3.1306 -2.9798 -2.9798 -2.8789 -2.8789 -2.8397 -2.8397 -2.7563 -2.7563 -2.6220 -2.6220 -2.3987 -2.3987 -2.3911 -2.3911 -2.0733 -2.0733 -1.8889 -1.8889 -1.8451 -1.8451 -1.2399 -1.2399 -1.1002 -1.1002 0.0966 0.0966 0.5628 0.5628 4.6683 4.6683 5.3074 5.3074 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 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 = 0.2500-0.2250-0.6363 ( 7880 PWs) bands (ev): -19.6906 -19.6906 -19.6718 -19.6718 -18.9672 -18.9672 -18.7384 -18.7384 -18.6211 -18.6211 -18.3878 -18.3878 -17.8265 -17.8265 -17.8052 -17.8052 -9.6283 -9.6283 -9.4634 -9.4634 -7.6317 -7.6317 -7.0419 -7.0419 -6.6197 -6.6197 -6.4020 -6.4020 -6.2758 -6.2758 -6.1165 -6.1165 -6.0700 -6.0700 -5.7759 -5.7759 -3.7819 -3.7819 -3.7690 -3.7690 -3.6503 -3.6503 -3.1462 -3.1462 -3.0046 -3.0046 -2.9619 -2.9619 -2.8477 -2.8477 -2.7592 -2.7592 -2.7187 -2.7187 -2.4830 -2.4830 -2.3587 -2.3587 -2.0802 -2.0802 -1.7989 -1.7989 -1.7275 -1.7275 -1.2481 -1.2481 -1.0382 -1.0382 0.3651 0.3651 0.3733 0.3733 4.5865 4.5865 5.5016 5.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9888 0.9888 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 = 0.2500-0.2250-0.3329 ( 7874 PWs) bands (ev): -19.8364 -19.8364 -19.5255 -19.5255 -18.8126 -18.8126 -18.7912 -18.7912 -18.5753 -18.5753 -18.5381 -18.5381 -17.9996 -17.9996 -17.6278 -17.6278 -9.7975 -9.7975 -9.2827 -9.2827 -7.4072 -7.4072 -7.3311 -7.3311 -6.4992 -6.4992 -6.4195 -6.4195 -6.3878 -6.3878 -6.1677 -6.1677 -6.1313 -6.1313 -5.6126 -5.6126 -3.9545 -3.9545 -3.6239 -3.6239 -3.4710 -3.4710 -3.3153 -3.3153 -3.0102 -3.0102 -2.9895 -2.9895 -2.8801 -2.8801 -2.7112 -2.7112 -2.5953 -2.5953 -2.4823 -2.4823 -2.3609 -2.3609 -2.1627 -2.1627 -1.7383 -1.7383 -1.6560 -1.6560 -1.3062 -1.3062 -1.1020 -1.1020 0.1145 0.1145 0.5951 0.5951 4.8311 4.8311 5.3342 5.3342 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 0.9949 0.9949 0.3159 0.3159 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 0.0481-0.3044 ( 7894 PWs) bands (ev): -19.7363 -19.7363 -19.7362 -19.7362 -18.7458 -18.7458 -18.7458 -18.7458 -18.5678 -18.5678 -18.5677 -18.5677 -17.7862 -17.7862 -17.7860 -17.7860 -9.5094 -9.5094 -9.5093 -9.5093 -7.5678 -7.5678 -7.5677 -7.5677 -7.0502 -7.0502 -7.0501 -7.0501 -6.1820 -6.1820 -6.1819 -6.1819 -4.7192 -4.7192 -4.7192 -4.7192 -4.4799 -4.4799 -4.4798 -4.4798 -3.5086 -3.5086 -3.5086 -3.5086 -2.8309 -2.8309 -2.8307 -2.8307 -2.6260 -2.6260 -2.6258 -2.6258 -2.4701 -2.4701 -2.4699 -2.4699 -1.9935 -1.9935 -1.9934 -1.9934 -1.9157 -1.9157 -1.9155 -1.9155 -1.2261 -1.2261 -1.2260 -1.2260 0.3457 0.3457 0.3457 0.3457 5.4351 5.4351 5.4352 5.4352 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 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 0.0481-0.0010 ( 7876 PWs) bands (ev): -19.7665 -19.7665 -19.6617 -19.6617 -18.8818 -18.8818 -18.7834 -18.7834 -18.5293 -18.5293 -18.4271 -18.4271 -17.8809 -17.8809 -17.7576 -17.7576 -9.5406 -9.5406 -9.4250 -9.4250 -7.6840 -7.6840 -7.5645 -7.5645 -7.0286 -7.0286 -6.8271 -6.8271 -6.2756 -6.2756 -6.0680 -6.0680 -4.8170 -4.8170 -4.6730 -4.6730 -4.5685 -4.5685 -4.3158 -4.3158 -3.7221 -3.7221 -3.3044 -3.3044 -3.0633 -3.0633 -2.8990 -2.8990 -2.7995 -2.7995 -2.7115 -2.7115 -2.5295 -2.5295 -2.4005 -2.4005 -2.0669 -2.0669 -1.9097 -1.9097 -1.8361 -1.8361 -1.8268 -1.8268 -1.2845 -1.2845 -1.1284 -1.1284 0.2968 0.2968 0.4424 0.4424 5.2686 5.2686 5.3576 5.3576 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 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 0.0481 0.3024 ( 7900 PWs) bands (ev): -19.7578 -19.7578 -19.5909 -19.5909 -19.0149 -19.0149 -18.8383 -18.8383 -18.4666 -18.4666 -18.2810 -18.2810 -17.9818 -17.9818 -17.7837 -17.7837 -9.5335 -9.5335 -9.3434 -9.3434 -7.7992 -7.7992 -7.6057 -7.6057 -6.8424 -6.8424 -6.5879 -6.5879 -6.3757 -6.3757 -5.9806 -5.9806 -4.8808 -4.8808 -4.7398 -4.7398 -4.4079 -4.4079 -4.2818 -4.2818 -3.8316 -3.8316 -3.5711 -3.5711 -3.2680 -3.2680 -2.8768 -2.8768 -2.8531 -2.8531 -2.7332 -2.7332 -2.6252 -2.6252 -2.4921 -2.4921 -2.1054 -2.1054 -1.9134 -1.9134 -1.7474 -1.7474 -1.7110 -1.7110 -1.3088 -1.3088 -1.0276 -1.0276 0.2782 0.2782 0.5317 0.5317 5.2052 5.2052 5.2971 5.2971 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 0.9974 0.9974 0.9634 0.9634 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 0.2490-0.1227 ( 7882 PWs) bands (ev): -19.8050 -19.8050 -19.6019 -19.6019 -18.9320 -18.9320 -18.7546 -18.7546 -18.5773 -18.5773 -18.3593 -18.3593 -17.9659 -17.9659 -17.6905 -17.6905 -9.7636 -9.7636 -9.1959 -9.1959 -7.8581 -7.8581 -7.2494 -7.2494 -6.9348 -6.9348 -6.8112 -6.8112 -6.2753 -6.2753 -6.1415 -6.1415 -5.3821 -5.3821 -5.1531 -5.1531 -3.9839 -3.9839 -3.9241 -3.9241 -3.5288 -3.5288 -3.4015 -3.4015 -3.0042 -3.0042 -2.9706 -2.9706 -2.7791 -2.7791 -2.7581 -2.7581 -2.5188 -2.5188 -2.4440 -2.4440 -2.1134 -2.1134 -2.0082 -2.0082 -1.8985 -1.8985 -1.8348 -1.8348 -1.1750 -1.1750 -1.1646 -1.1646 0.1775 0.1775 0.5246 0.5246 5.1210 5.1210 5.4808 5.4808 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 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 0.2490 0.1807 ( 7885 PWs) bands (ev): -19.7728 -19.7728 -19.5857 -19.5857 -18.9111 -18.9111 -18.8941 -18.8941 -18.4232 -18.4232 -18.4157 -18.4157 -17.9759 -17.9759 -17.7345 -17.7345 -9.6419 -9.6419 -9.3096 -9.3096 -7.6366 -7.6366 -7.5445 -7.5445 -6.7110 -6.7110 -6.6412 -6.6412 -6.3486 -6.3486 -6.0386 -6.0386 -5.3424 -5.3424 -5.1956 -5.1956 -4.1369 -4.1369 -3.7976 -3.7976 -3.6736 -3.6736 -3.4172 -3.4172 -3.2948 -3.2948 -2.9660 -2.9660 -2.8558 -2.8558 -2.8152 -2.8152 -2.6040 -2.6040 -2.5456 -2.5456 -2.1061 -2.1061 -2.0216 -2.0216 -1.8221 -1.8221 -1.7574 -1.7574 -1.2054 -1.2054 -1.0449 -1.0449 0.2438 0.2438 0.5341 0.5341 5.1354 5.1354 5.3869 5.3869 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 0.9987 0.9987 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 0.2490 0.4841 ( 7896 PWs) bands (ev): -19.7175 -19.7175 -19.6352 -19.6352 -19.0275 -19.0275 -18.7602 -18.7602 -18.5790 -18.5790 -18.2752 -18.2752 -17.8987 -17.8987 -17.8196 -17.8196 -9.4957 -9.4957 -9.4631 -9.4631 -7.7923 -7.7923 -7.3557 -7.3557 -6.8371 -6.8371 -6.5135 -6.5135 -6.3430 -6.3430 -6.0269 -6.0269 -5.5145 -5.5145 -5.0109 -5.0109 -4.1984 -4.1984 -3.8173 -3.8173 -3.6938 -3.6938 -3.6296 -3.6296 -3.1673 -3.1673 -2.8822 -2.8822 -2.8595 -2.8595 -2.7645 -2.7645 -2.6799 -2.6799 -2.4832 -2.4832 -2.0865 -2.0865 -1.9960 -1.9960 -1.7923 -1.7923 -1.7026 -1.7026 -1.2902 -1.2902 -1.0272 -1.0272 0.3350 0.3350 0.4531 0.4531 4.8097 4.8097 5.5394 5.5394 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 0.9999 0.9999 0.9341 0.9341 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 0.2490-0.7295 ( 7876 PWs) bands (ev): -19.7161 -19.7161 -19.6821 -19.6821 -19.0059 -19.0059 -18.7420 -18.7420 -18.5910 -18.5910 -18.2806 -18.2806 -17.8725 -17.8725 -17.7960 -17.7960 -9.6755 -9.6755 -9.2964 -9.2964 -7.9395 -7.9395 -7.1152 -7.1152 -7.0781 -7.0781 -6.6429 -6.6429 -6.2967 -6.2967 -6.1001 -6.1001 -5.5656 -5.5656 -4.9299 -4.9299 -4.2739 -4.2739 -3.9261 -3.9261 -3.7270 -3.7270 -3.2312 -3.2312 -3.0464 -3.0464 -2.8367 -2.8367 -2.7658 -2.7658 -2.6750 -2.6750 -2.6279 -2.6279 -2.3148 -2.3148 -2.0725 -2.0725 -1.9619 -1.9619 -1.8435 -1.8435 -1.7643 -1.7643 -1.3805 -1.3805 -1.1094 -1.1094 0.3121 0.3121 0.4179 0.4179 4.7308 4.7308 5.0594 5.0594 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 0.9992 0.9992 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 0.2490-0.4261 ( 7888 PWs) bands (ev): -19.7834 -19.7834 -19.6497 -19.6497 -18.8985 -18.8985 -18.8370 -18.8370 -18.4670 -18.4670 -18.4158 -18.4158 -17.9035 -17.9035 -17.7149 -17.7149 -9.7778 -9.7778 -9.1966 -9.1966 -7.9618 -7.9618 -7.1335 -7.1335 -7.0100 -7.0100 -6.8618 -6.8618 -6.2456 -6.2456 -6.1993 -6.1993 -5.4963 -5.4963 -4.9897 -4.9897 -4.1811 -4.1811 -3.9207 -3.9207 -3.7698 -3.7698 -3.1172 -3.1172 -2.8253 -2.8253 -2.7993 -2.7993 -2.6897 -2.6897 -2.5925 -2.5925 -2.5769 -2.5769 -2.3580 -2.3580 -2.0535 -2.0535 -2.0220 -2.0220 -1.9478 -1.9478 -1.8586 -1.8586 -1.4585 -1.4585 -1.0548 -1.0548 0.1972 0.1972 0.4766 0.4766 4.8741 4.8741 5.0391 5.0391 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 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 0.4499 0.0589 ( 7886 PWs) bands (ev): -19.7508 -19.7508 -19.6184 -19.6184 -18.9098 -18.9098 -18.7843 -18.7843 -18.5714 -18.5714 -18.4437 -18.4437 -17.8965 -17.8965 -17.7350 -17.7350 -9.6979 -9.6979 -9.3759 -9.3759 -7.5493 -7.5493 -7.2147 -7.2147 -6.5827 -6.5827 -6.4387 -6.4387 -6.2738 -6.2738 -6.1957 -6.1957 -5.8528 -5.8528 -5.8347 -5.8347 -3.6580 -3.6580 -3.5654 -3.5654 -3.4983 -3.4983 -3.4754 -3.4754 -3.1166 -3.1166 -3.0605 -3.0605 -2.8167 -2.8167 -2.8012 -2.8012 -2.6221 -2.6221 -2.5794 -2.5794 -2.2544 -2.2544 -2.1555 -2.1555 -1.8538 -1.8538 -1.8255 -1.8255 -1.0935 -1.0935 -1.0811 -1.0811 0.2575 0.2575 0.4781 0.4781 4.9778 4.9778 5.2021 5.2021 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 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 0.4499 0.3623 ( 7867 PWs) bands (ev): -19.6977 -19.6977 -19.6679 -19.6679 -18.9560 -18.9560 -18.7503 -18.7503 -18.6078 -18.6078 -18.3938 -18.3938 -17.8377 -17.8377 -17.7985 -17.7985 -9.6443 -9.6443 -9.4322 -9.4322 -7.6170 -7.6170 -7.1248 -7.1248 -6.6467 -6.6467 -6.3781 -6.3781 -6.3109 -6.3109 -6.1297 -6.1297 -5.9768 -5.9768 -5.7316 -5.7316 -3.7316 -3.7316 -3.6910 -3.6910 -3.5900 -3.5900 -3.3301 -3.3301 -3.0389 -3.0389 -3.0101 -3.0101 -2.8522 -2.8522 -2.7664 -2.7664 -2.6926 -2.6926 -2.5262 -2.5262 -2.2784 -2.2784 -2.1015 -2.1015 -1.8331 -1.8331 -1.7918 -1.7918 -1.1751 -1.1751 -1.0416 -1.0416 0.3389 0.3389 0.4042 0.4042 4.7389 4.7389 5.4035 5.4035 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 0.9999 0.9999 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 0.4499 0.6657 ( 7884 PWs) bands (ev): -19.7640 -19.7640 -19.5862 -19.5862 -19.0690 -19.0690 -18.8488 -18.8488 -18.4614 -18.4614 -18.2536 -18.2536 -17.9747 -17.9747 -17.7251 -17.7251 -9.8431 -9.8431 -9.1432 -9.1432 -7.9892 -7.9892 -6.8902 -6.8902 -6.7970 -6.7970 -6.5124 -6.5124 -6.3150 -6.3150 -6.1849 -6.1849 -5.9423 -5.9423 -5.6393 -5.6393 -4.1271 -4.1271 -3.7472 -3.7472 -3.1913 -3.1913 -3.0500 -3.0500 -2.9812 -2.9812 -2.8910 -2.8910 -2.8229 -2.8229 -2.6959 -2.6959 -2.6727 -2.6727 -2.3093 -2.3093 -2.2992 -2.2992 -2.0128 -2.0128 -1.8556 -1.8556 -1.7819 -1.7819 -1.3742 -1.3742 -1.0893 -1.0893 0.1885 0.1885 0.5026 0.5026 4.4759 4.4759 5.0313 5.0313 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 0.9998 0.9998 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 0.4499-0.5479 ( 7883 PWs) bands (ev): -19.8013 -19.8013 -19.5450 -19.5450 -19.0879 -19.0879 -18.9088 -18.9088 -18.3043 -18.3043 -18.2750 -18.2750 -18.0609 -18.0609 -17.6832 -17.6832 -9.9275 -9.9275 -8.9737 -8.9737 -8.1645 -8.1645 -6.9831 -6.9831 -6.6928 -6.6928 -6.5814 -6.5814 -6.3554 -6.3554 -6.2436 -6.2436 -5.8670 -5.8670 -5.6199 -5.6199 -4.2878 -4.2878 -3.7617 -3.7617 -3.0091 -3.0091 -2.9851 -2.9851 -2.8814 -2.8814 -2.7418 -2.7418 -2.7080 -2.7080 -2.6810 -2.6810 -2.5558 -2.5558 -2.3695 -2.3695 -2.2147 -2.2147 -1.9671 -1.9671 -1.8913 -1.8913 -1.8692 -1.8692 -1.7048 -1.7048 -0.9680 -0.9680 0.1053 0.1053 0.5460 0.5460 4.4646 4.4646 4.7586 4.7586 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 0.9431 0.9431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4499-0.2445 ( 7885 PWs) bands (ev): -19.7989 -19.7989 -19.5569 -19.5569 -19.0417 -19.0417 -18.8275 -18.8275 -18.4828 -18.4828 -18.2832 -18.2832 -18.0084 -18.0084 -17.6835 -17.6835 -9.8758 -9.8758 -9.1040 -9.1040 -7.9572 -7.9572 -6.8727 -6.8727 -6.8451 -6.8451 -6.4874 -6.4874 -6.3475 -6.3475 -6.2498 -6.2498 -5.8637 -5.8637 -5.7068 -5.7068 -3.9635 -3.9635 -3.6435 -3.6435 -3.2051 -3.2051 -3.1721 -3.1721 -2.9809 -2.9809 -2.8810 -2.8810 -2.8456 -2.8456 -2.7293 -2.7293 -2.6372 -2.6372 -2.3723 -2.3723 -2.3278 -2.3278 -2.0510 -2.0510 -1.8821 -1.8821 -1.8407 -1.8407 -1.2688 -1.2688 -1.0940 -1.0940 0.1312 0.1312 0.5413 0.5413 4.6353 4.6353 5.2350 5.2350 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 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 -1.6666 ev ! total energy = -276.47709895 Ry Harris-Foulkes estimate = -276.47709896 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.12643538 Ry hartree contribution = 112.10790282 Ry xc contribution = -68.39327079 Ry ewald contribution = -143.06501895 Ry smearing contrib. (-TS) = -0.00027666 Ry convergence has been achieved in 23 iterations Writing output data file H2O.save init_run : 14.30s CPU 7.44s WALL ( 1 calls) electrons : 742.71s CPU 394.76s WALL ( 1 calls) Called by init_run: wfcinit : 13.45s CPU 6.93s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 614.76s CPU 328.40s WALL ( 23 calls) sum_band : 125.68s CPU 65.03s WALL ( 23 calls) v_of_rho : 0.56s CPU 0.30s WALL ( 24 calls) v_h : 0.03s CPU 0.02s WALL ( 24 calls) v_xc : 0.53s CPU 0.28s WALL ( 24 calls) newd : 0.84s CPU 0.54s WALL ( 24 calls) mix_rho : 0.45s CPU 0.24s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.68s CPU 0.87s WALL ( 2397 calls) cegterg : 605.72s CPU 323.65s WALL ( 1173 calls) Called by sum_band: sum_band:bec : 3.18s CPU 1.59s WALL ( 1173 calls) addusdens : 0.57s CPU 0.38s WALL ( 23 calls) Called by *egterg: h_psi : 451.50s CPU 236.86s WALL ( 3680 calls) s_psi : 16.78s CPU 8.73s WALL ( 3680 calls) g_psi : 0.69s CPU 0.37s WALL ( 2456 calls) cdiaghg : 82.21s CPU 47.95s WALL ( 3629 calls) cegterg:over : 23.45s CPU 12.61s WALL ( 2456 calls) cegterg:upda : 16.16s CPU 8.68s WALL ( 2456 calls) cegterg:last : 5.44s CPU 3.43s WALL ( 1173 calls) cdiaghg:chol : 4.56s CPU 2.80s WALL ( 3629 calls) cdiaghg:inve : 2.80s CPU 1.65s WALL ( 3629 calls) cdiaghg:para : 5.42s CPU 3.12s WALL ( 7258 calls) Called by h_psi: h_psi:vloc : 410.75s CPU 215.71s WALL ( 3680 calls) h_psi:vnl : 39.10s CPU 20.33s WALL ( 3680 calls) add_vuspsi : 18.40s CPU 9.50s WALL ( 3680 calls) General routines calbec : 28.91s CPU 15.13s WALL ( 4853 calls) fft : 1.08s CPU 0.61s WALL ( 728 calls) ffts : 0.15s CPU 0.08s WALL ( 188 calls) fftw : 480.79s CPU 251.76s WALL ( 1063512 calls) interpolate : 0.44s CPU 0.24s WALL ( 188 calls) Parallel routines fft_scatter : 224.70s CPU 117.68s WALL ( 1064428 calls) PWSCF : 12m42.78s CPU 7m 0.81s WALL This run was terminated on: 0:42:18 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=