Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:30:11 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 84 45 12 9506 3741 552 Max 85 46 13 9513 3767 565 Sum 3037 1627 463 342341 135187 20151 bravais-lattice index = 14 lattice parameter (alat) = 9.5333 a.u. unit-cell volume = 3428.2388 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.533290 celldm(2)= 1.280467 celldm(3)= 3.090113 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.280467 0.000000 ) a(3) = ( 0.000000 0.000000 3.090113 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.780965 -0.000000 ) b(3) = ( 0.000000 0.000000 0.323613 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Se 6.00 78.96000 Se( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.5450563 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6402335 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5450563 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6402335 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1078709), wk = 0.0222222 k( 3) = ( 0.0000000 0.1561930 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1561930 0.1078709), wk = 0.0444444 k( 5) = ( 0.0000000 0.3123860 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3123860 0.1078709), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1078709), wk = 0.0444444 k( 9) = ( 0.1666667 0.1561930 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1561930 0.1078709), wk = 0.0888889 k( 11) = ( 0.1666667 0.3123860 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3123860 0.1078709), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1078709), wk = 0.0444444 k( 15) = ( 0.3333333 0.1561930 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1561930 0.1078709), wk = 0.0888889 k( 17) = ( 0.3333333 0.3123860 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3123860 0.1078709), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1078709), wk = 0.0222222 k( 21) = ( -0.5000000 0.1561930 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1561930 0.1078709), wk = 0.0444444 k( 23) = ( -0.5000000 0.3123860 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3123860 0.1078709), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 342341 G-vectors FFT dimensions: ( 60, 72, 180) Smooth grid: 135187 G-vectors FFT dimensions: ( 45, 54, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.14 Mb ( 974, 144) NL pseudopotentials 2.50 Mb ( 487, 336) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9511) G-vector shells 0.04 Mb ( 4681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.56 Mb ( 974, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 1.48 Mb ( 336, 2, 144) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 119.99902, renormalised to 120.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 38.0 secs total energy = -426.40247624 Ry Harris-Foulkes estimate = -430.11127311 Ry estimated scf accuracy < 4.85064397 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 4.0 total cpu time spent up to now is 72.1 secs total energy = -426.40839159 Ry Harris-Foulkes estimate = -430.80585131 Ry estimated scf accuracy < 10.14755841 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 99.0 secs total energy = -428.52328801 Ry Harris-Foulkes estimate = -428.78210765 Ry estimated scf accuracy < 0.66684789 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 121.7 secs total energy = -428.63074531 Ry Harris-Foulkes estimate = -428.65084666 Ry estimated scf accuracy < 0.04200661 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 3.1 total cpu time spent up to now is 148.2 secs total energy = -428.63855672 Ry Harris-Foulkes estimate = -428.64037574 Ry estimated scf accuracy < 0.00330010 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 6.2 total cpu time spent up to now is 184.2 secs total energy = -428.63938021 Ry Harris-Foulkes estimate = -428.64017143 Ry estimated scf accuracy < 0.00163536 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 4.8 total cpu time spent up to now is 214.0 secs total energy = -428.63973570 Ry Harris-Foulkes estimate = -428.63982844 Ry estimated scf accuracy < 0.00021319 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 2.1 total cpu time spent up to now is 237.2 secs total energy = -428.63977565 Ry Harris-Foulkes estimate = -428.63978239 Ry estimated scf accuracy < 0.00001416 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.5 total cpu time spent up to now is 260.4 secs total energy = -428.63977965 Ry Harris-Foulkes estimate = -428.63978092 Ry estimated scf accuracy < 0.00000315 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 283.8 secs total energy = -428.63978039 Ry Harris-Foulkes estimate = -428.63978043 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 308.9 secs total energy = -428.63978043 Ry Harris-Foulkes estimate = -428.63978043 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 2.6 total cpu time spent up to now is 333.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16891 PWs) bands (ev): -16.2780 -16.2780 -16.2645 -16.2645 -16.0777 -16.0777 -16.0495 -16.0495 -16.0272 -16.0272 -16.0096 -16.0096 -15.9193 -15.9193 -15.9142 -15.9142 -13.4355 -13.4355 -13.4235 -13.4235 -13.3686 -13.3686 -13.3592 -13.3592 -11.3338 -11.3338 -11.3091 -11.3091 -11.1904 -11.1904 -11.1651 -11.1651 -5.8919 -5.8919 -5.7963 -5.7963 -5.5991 -5.5991 -5.4712 -5.4712 -4.9240 -4.9240 -4.8709 -4.8709 -4.6823 -4.6823 -4.6338 -4.6338 -3.7045 -3.7045 -3.6790 -3.6790 -3.3486 -3.3486 -3.3142 -3.3142 -2.8696 -2.8696 -2.8105 -2.8105 -2.5641 -2.5641 -2.5338 -2.5338 -2.5038 -2.5038 -2.4275 -2.4275 -2.3134 -2.3134 -2.3033 -2.3033 -2.2670 -2.2670 -2.1921 -2.1921 -2.1200 -2.1200 -2.1081 -2.1081 -1.9942 -1.9942 -1.9446 -1.9446 -1.8161 -1.8161 -1.7452 -1.7452 -1.6712 -1.6712 -1.6526 -1.6526 -1.3967 -1.3967 -1.3290 -1.3290 -1.2540 -1.2540 -0.9048 -0.9048 -0.8220 -0.8220 -0.7211 -0.7211 0.0745 0.0745 0.1372 0.1372 0.2674 0.2674 0.3860 0.3860 0.4981 0.4981 0.6044 0.6044 0.6210 0.6210 0.8174 0.8174 3.3605 3.3605 3.8004 3.8004 3.8386 3.8386 4.2160 4.2160 5.1119 5.1119 5.2914 5.2914 5.5111 5.5111 5.6423 5.6423 5.7211 5.7211 5.9025 5.9025 5.9643 5.9643 5.9934 5.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1079 ( 16866 PWs) bands (ev): -16.2748 -16.2748 -16.2681 -16.2680 -16.0718 -16.0716 -16.0585 -16.0582 -16.0210 -16.0208 -16.0129 -16.0128 -15.9180 -15.9180 -15.9155 -15.9154 -13.4330 -13.4326 -13.4270 -13.4267 -13.3661 -13.3657 -13.3614 -13.3611 -11.3285 -11.3282 -11.3163 -11.3160 -11.1834 -11.1830 -11.1708 -11.1705 -5.8759 -5.8719 -5.8314 -5.8256 -5.5626 -5.5552 -5.5003 -5.4945 -4.9150 -4.9112 -4.8895 -4.8846 -4.6699 -4.6658 -4.6455 -4.6425 -3.6892 -3.6814 -3.6740 -3.6673 -3.3756 -3.3663 -3.3603 -3.3486 -2.8145 -2.7898 -2.7890 -2.7808 -2.5961 -2.5924 -2.5754 -2.5683 -2.4983 -2.4978 -2.4885 -2.4787 -2.2667 -2.2634 -2.2616 -2.2581 -2.2277 -2.2239 -2.1881 -2.1810 -2.1254 -2.1253 -2.1147 -2.1119 -2.0231 -2.0134 -2.0109 -1.9968 -1.8107 -1.8001 -1.7857 -1.7746 -1.6688 -1.6651 -1.6604 -1.6557 -1.3729 -1.3721 -1.3451 -1.3446 -1.1689 -1.1574 -1.0149 -0.9978 -0.7762 -0.7600 -0.7352 -0.7246 0.0845 0.0871 0.1158 0.1166 0.2975 0.3048 0.3756 0.3916 0.4533 0.4792 0.5555 0.5739 0.6936 0.6983 0.7838 0.7913 3.4263 3.4350 3.5989 3.6150 4.0031 4.0278 4.1519 4.1697 5.1679 5.1917 5.2644 5.3099 5.4661 5.4776 5.5213 5.5464 5.7640 5.7849 5.8194 5.8291 5.9746 5.9858 5.9895 6.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1562-0.0000 ( 16854 PWs) bands (ev): -16.2552 -16.2552 -16.2426 -16.2426 -16.0760 -16.0759 -16.0525 -16.0525 -16.0436 -16.0436 -16.0285 -16.0285 -15.9256 -15.9256 -15.9200 -15.9200 -13.4267 -13.4266 -13.4168 -13.4168 -13.3724 -13.3723 -13.3650 -13.3649 -11.3337 -11.3337 -11.2901 -11.2898 -11.2186 -11.2182 -11.1734 -11.1734 -5.9121 -5.9096 -5.7322 -5.7313 -5.6699 -5.6681 -5.4721 -5.4691 -4.9438 -4.9379 -4.9029 -4.9004 -4.6767 -4.6739 -4.6376 -4.6316 -3.6335 -3.6335 -3.5806 -3.5800 -3.3464 -3.3417 -3.3231 -3.3188 -2.7954 -2.7942 -2.7325 -2.7316 -2.5744 -2.5712 -2.5107 -2.5104 -2.4249 -2.4193 -2.3900 -2.3755 -2.3292 -2.3274 -2.2281 -2.2245 -2.2186 -2.2146 -2.1696 -2.1645 -2.1583 -2.1555 -2.1263 -2.1199 -2.0147 -2.0084 -1.9735 -1.9694 -1.9567 -1.9515 -1.7583 -1.7503 -1.6927 -1.6925 -1.6842 -1.6775 -1.4687 -1.4648 -1.4000 -1.3998 -1.2555 -1.2450 -0.9644 -0.9492 -0.9180 -0.9162 -0.7631 -0.7517 0.1036 0.1082 0.1619 0.1674 0.2736 0.2764 0.4090 0.4092 0.5023 0.5103 0.5167 0.5226 0.6738 0.6743 0.8087 0.8143 3.4200 3.4222 3.6933 3.6981 3.8280 3.8293 4.2059 4.2202 5.1442 5.1527 5.3570 5.3604 5.4769 5.4808 5.5967 5.6042 5.7300 5.7473 5.8067 5.8184 5.9304 5.9712 6.0115 6.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1562 0.1079 ( 16872 PWs) bands (ev): -16.2523 -16.2522 -16.2460 -16.2459 -16.0712 -16.0710 -16.0606 -16.0603 -16.0377 -16.0375 -16.0312 -16.0310 -15.9241 -15.9241 -15.9213 -15.9213 -13.4246 -13.4243 -13.4197 -13.4194 -13.3704 -13.3701 -13.3667 -13.3664 -11.3255 -11.3253 -11.3048 -11.3045 -11.2035 -11.2032 -11.1821 -11.1819 -5.8861 -5.8825 -5.8138 -5.8084 -5.5883 -5.5811 -5.5046 -5.4992 -4.9351 -4.9294 -4.9148 -4.9104 -4.6672 -4.6613 -4.6474 -4.6406 -3.6299 -3.6284 -3.5987 -3.5961 -3.3397 -3.3351 -3.3037 -3.2988 -2.7919 -2.7789 -2.7514 -2.7395 -2.6041 -2.5996 -2.5552 -2.5531 -2.3921 -2.3868 -2.3634 -2.3421 -2.3040 -2.2966 -2.2475 -2.2396 -2.2079 -2.2029 -2.1964 -2.1884 -2.1382 -2.1321 -2.1245 -2.1171 -2.0554 -2.0455 -2.0073 -1.9980 -1.8737 -1.8603 -1.7906 -1.7816 -1.6944 -1.6914 -1.6819 -1.6793 -1.4655 -1.4601 -1.4431 -1.4374 -1.1860 -1.1738 -1.0693 -1.0532 -0.8422 -0.8250 -0.7813 -0.7671 0.1140 0.1195 0.1424 0.1481 0.3048 0.3099 0.3874 0.3950 0.4596 0.4770 0.5388 0.5534 0.7042 0.7077 0.7786 0.7849 3.4626 3.4671 3.5770 3.5850 3.9624 3.9737 4.1319 4.1453 5.1970 5.2124 5.3113 5.3332 5.4522 5.4607 5.5692 5.5873 5.7448 5.7649 5.7967 5.8097 5.9632 5.9979 6.0162 6.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3124-0.0000 ( 16862 PWs) bands (ev): -16.1947 -16.1946 -16.1846 -16.1846 -16.1174 -16.1174 -16.1129 -16.1129 -16.0377 -16.0377 -16.0344 -16.0343 -15.9360 -15.9360 -15.9326 -15.9326 -13.4052 -13.4051 -13.4008 -13.4007 -13.3835 -13.3835 -13.3815 -13.3814 -11.3151 -11.3150 -11.2715 -11.2712 -11.2506 -11.2503 -11.2061 -11.2060 -5.8861 -5.8844 -5.7922 -5.7919 -5.6229 -5.6221 -5.5233 -5.5211 -4.9580 -4.9532 -4.9418 -4.9414 -4.6676 -4.6674 -4.6548 -4.6501 -3.5046 -3.5014 -3.4122 -3.4097 -3.3420 -3.3386 -3.2869 -3.2811 -2.7355 -2.7342 -2.6620 -2.6605 -2.5296 -2.5213 -2.4359 -2.4356 -2.3758 -2.3674 -2.3425 -2.3410 -2.3111 -2.3048 -2.2165 -2.2073 -2.1618 -2.1542 -2.1497 -2.1441 -2.0998 -2.0945 -2.0893 -2.0784 -2.0417 -2.0395 -2.0099 -2.0019 -1.8964 -1.8927 -1.8087 -1.8086 -1.7713 -1.7606 -1.7137 -1.7051 -1.6668 -1.6614 -1.5648 -1.5647 -1.3267 -1.3173 -1.2406 -1.2302 -0.8957 -0.8926 -0.8303 -0.8276 0.1783 0.1834 0.2442 0.2515 0.2519 0.2590 0.3767 0.3827 0.4667 0.4690 0.5050 0.5096 0.7368 0.7376 0.7858 0.7909 3.4846 3.4869 3.5295 3.5311 3.9277 3.9290 4.0991 4.1046 5.2640 5.2712 5.3970 5.4015 5.4930 5.4973 5.6431 5.6525 5.6531 5.6638 5.7490 5.7593 5.9855 6.0204 6.0411 6.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3124 0.1079 ( 16883 PWs) bands (ev): -16.1923 -16.1922 -16.1873 -16.1872 -16.1162 -16.1162 -16.1140 -16.1140 -16.0368 -16.0368 -16.0351 -16.0351 -15.9352 -15.9352 -15.9335 -15.9335 -13.4042 -13.4041 -13.4020 -13.4019 -13.3830 -13.3828 -13.3819 -13.3818 -11.3082 -11.3081 -11.2896 -11.2894 -11.2322 -11.2320 -11.2132 -11.2131 -5.8685 -5.8665 -5.8243 -5.8221 -5.5909 -5.5880 -5.5430 -5.5402 -4.9537 -4.9501 -4.9453 -4.9442 -4.6656 -4.6633 -4.6590 -4.6548 -3.4904 -3.4863 -3.4358 -3.4303 -3.3406 -3.3361 -3.2835 -3.2808 -2.7190 -2.7127 -2.6318 -2.6265 -2.5423 -2.5390 -2.4668 -2.4587 -2.3931 -2.3882 -2.3188 -2.3160 -2.2963 -2.2927 -2.2753 -2.2712 -2.1606 -2.1553 -2.1304 -2.1263 -2.0993 -2.0942 -2.0835 -2.0744 -2.0417 -2.0373 -2.0200 -2.0112 -1.8807 -1.8760 -1.8513 -1.8469 -1.7199 -1.7118 -1.7053 -1.6975 -1.6456 -1.6411 -1.5928 -1.5911 -1.3089 -1.2993 -1.2648 -1.2543 -0.8824 -0.8729 -0.8484 -0.8407 0.1915 0.1980 0.2236 0.2323 0.2751 0.2802 0.3333 0.3402 0.4938 0.4989 0.5212 0.5291 0.7374 0.7384 0.7657 0.7690 3.4917 3.4943 3.5142 3.5163 3.9728 3.9759 4.0580 4.0628 5.2998 5.3098 5.3665 5.3722 5.5188 5.5209 5.5997 5.6043 5.7062 5.7105 5.7488 5.7566 6.0082 6.0308 6.0422 6.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 16890 PWs) bands (ev): -16.2684 -16.2683 -16.2577 -16.2577 -16.0658 -16.0657 -16.0420 -16.0420 -16.0244 -16.0243 -16.0066 -16.0065 -15.9274 -15.9274 -15.9219 -15.9219 -13.4537 -13.4536 -13.4080 -13.4079 -13.3971 -13.3968 -13.3507 -13.3505 -11.3227 -11.3225 -11.3017 -11.3015 -11.1988 -11.1986 -11.1757 -11.1756 -5.8791 -5.8721 -5.8009 -5.8006 -5.6328 -5.6327 -5.5273 -5.5216 -4.9244 -4.9198 -4.8677 -4.8654 -4.7614 -4.7553 -4.6655 -4.6584 -3.7022 -3.7006 -3.6400 -3.6375 -3.5335 -3.5172 -3.2706 -3.2290 -2.9378 -2.9316 -2.7354 -2.7350 -2.6141 -2.6049 -2.5821 -2.5807 -2.5366 -2.5298 -2.4783 -2.4766 -2.3667 -2.3608 -2.2898 -2.2885 -2.2442 -2.2408 -2.1552 -2.1486 -2.1416 -2.1365 -2.0673 -2.0605 -2.0318 -2.0227 -1.9736 -1.9718 -1.8180 -1.8152 -1.7658 -1.7597 -1.6868 -1.6834 -1.6322 -1.6321 -1.3877 -1.3834 -1.3640 -1.3585 -1.1957 -1.1876 -0.9202 -0.9179 -0.7975 -0.7857 -0.7037 -0.6933 0.1777 0.1884 0.1901 0.1911 0.3095 0.3254 0.4611 0.4635 0.5591 0.5659 0.5690 0.5914 0.6486 0.6514 0.8381 0.8389 3.4325 3.4478 3.7938 3.8037 3.8742 3.8755 4.2042 4.2178 5.2149 5.2215 5.2662 5.2854 5.5335 5.5631 5.5978 5.6046 5.6301 5.6326 5.8501 5.8876 5.9426 5.9637 6.0897 6.1297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1079 ( 16893 PWs) bands (ev): -16.2658 -16.2658 -16.2605 -16.2604 -16.0610 -16.0608 -16.0500 -16.0497 -16.0181 -16.0178 -16.0099 -16.0098 -15.9260 -15.9259 -15.9232 -15.9232 -13.4470 -13.4468 -13.4288 -13.4283 -13.3764 -13.3759 -13.3576 -13.3573 -11.3182 -11.3178 -11.3079 -11.3074 -11.1923 -11.1920 -11.1809 -11.1806 -5.8646 -5.8581 -5.8279 -5.8228 -5.6035 -5.5970 -5.5512 -5.5444 -4.9154 -4.9095 -4.8895 -4.8835 -4.7286 -4.7269 -4.6838 -4.6793 -3.6917 -3.6777 -3.6599 -3.6473 -3.4767 -3.4747 -3.3627 -3.3371 -2.8702 -2.8498 -2.7799 -2.7672 -2.6358 -2.6291 -2.5704 -2.5619 -2.5018 -2.4998 -2.4653 -2.4638 -2.3372 -2.3338 -2.2835 -2.2682 -2.2170 -2.2116 -2.1779 -2.1659 -2.1423 -2.1386 -2.1245 -2.1161 -2.0365 -2.0311 -2.0162 -2.0102 -1.8081 -1.8044 -1.7831 -1.7781 -1.6676 -1.6634 -1.6406 -1.6376 -1.3801 -1.3738 -1.3683 -1.3611 -1.1284 -1.1127 -1.0009 -0.9810 -0.7651 -0.7474 -0.7213 -0.7073 0.1810 0.1863 0.1922 0.1944 0.3381 0.3550 0.4254 0.4403 0.5074 0.5262 0.5846 0.6023 0.7095 0.7158 0.8042 0.8070 3.4878 3.4998 3.6326 3.6453 4.0170 4.0404 4.1527 4.1721 5.2633 5.2843 5.2986 5.3285 5.4618 5.4703 5.4881 5.4969 5.7302 5.7504 5.8569 5.8739 5.9169 5.9468 6.0306 6.0489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1562-0.0000 ( 16873 PWs) bands (ev): -16.2462 -16.2461 -16.2361 -16.2361 -16.0661 -16.0661 -16.0497 -16.0496 -16.0358 -16.0358 -16.0237 -16.0236 -15.9327 -15.9327 -15.9272 -15.9272 -13.4423 -13.4422 -13.4055 -13.4054 -13.3962 -13.3959 -13.3589 -13.3588 -11.3243 -11.3240 -11.2855 -11.2852 -11.2232 -11.2229 -11.1849 -11.1847 -5.8948 -5.8899 -5.7504 -5.7486 -5.6930 -5.6913 -5.5251 -5.5214 -4.9362 -4.9303 -4.8933 -4.8867 -4.7480 -4.7413 -4.6683 -4.6627 -3.6514 -3.6464 -3.5734 -3.5650 -3.4715 -3.4603 -3.3020 -3.2682 -2.8620 -2.8569 -2.6815 -2.6767 -2.6309 -2.6272 -2.6017 -2.5925 -2.4474 -2.4417 -2.4004 -2.3960 -2.3284 -2.3181 -2.2964 -2.2912 -2.2220 -2.2145 -2.1693 -2.1672 -2.1540 -2.1497 -2.0670 -2.0623 -2.0242 -2.0107 -1.9962 -1.9926 -1.9012 -1.8908 -1.7690 -1.7655 -1.7019 -1.6965 -1.6672 -1.6630 -1.4923 -1.4841 -1.4037 -1.4027 -1.1775 -1.1653 -0.9651 -0.9572 -0.8999 -0.8909 -0.7466 -0.7287 0.2043 0.2089 0.2149 0.2237 0.3166 0.3323 0.4763 0.4808 0.5188 0.5355 0.5701 0.5724 0.6780 0.6846 0.8268 0.8328 3.4852 3.4968 3.7337 3.7378 3.8198 3.8294 4.1823 4.1960 5.2822 5.2893 5.3309 5.3422 5.5332 5.5582 5.6454 5.6509 5.6759 5.6907 5.8242 5.8433 5.9027 5.9373 6.0303 6.0590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1562 0.1079 ( 16898 PWs) bands (ev): -16.2438 -16.2437 -16.2388 -16.2387 -16.0626 -16.0624 -16.0548 -16.0546 -16.0319 -16.0317 -16.0262 -16.0260 -15.9313 -15.9313 -15.9285 -15.9285 -13.4369 -13.4367 -13.4221 -13.4218 -13.3797 -13.3793 -13.3646 -13.3643 -11.3169 -11.3166 -11.2985 -11.2981 -11.2104 -11.2100 -11.1922 -11.1920 -5.8734 -5.8687 -5.8143 -5.8098 -5.6263 -5.6205 -5.5540 -5.5490 -4.9275 -4.9210 -4.9064 -4.8995 -4.7248 -4.7208 -4.6858 -4.6817 -3.6337 -3.6261 -3.5939 -3.5860 -3.4286 -3.4215 -3.3501 -3.3275 -2.8349 -2.8234 -2.7688 -2.7593 -2.6026 -2.5947 -2.5021 -2.4967 -2.4791 -2.4715 -2.4148 -2.4008 -2.3034 -2.2982 -2.2710 -2.2622 -2.2244 -2.2229 -2.1968 -2.1877 -2.1590 -2.1560 -2.1155 -2.1080 -2.0371 -2.0299 -2.0023 -2.0000 -1.8558 -1.8455 -1.8018 -1.7939 -1.6809 -1.6774 -1.6612 -1.6581 -1.4778 -1.4714 -1.4373 -1.4343 -1.1324 -1.1176 -1.0428 -1.0256 -0.8365 -0.8204 -0.7701 -0.7528 0.2084 0.2107 0.2186 0.2224 0.3396 0.3563 0.4166 0.4310 0.5233 0.5347 0.5869 0.5957 0.7141 0.7201 0.7952 0.8002 3.5203 3.5295 3.6196 3.6256 3.9604 3.9733 4.1171 4.1311 5.3158 5.3284 5.3508 5.3609 5.4863 5.4974 5.5612 5.5732 5.7379 5.7547 5.8044 5.8129 5.9504 5.9819 6.0221 6.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3124-0.0000 ( 16902 PWs) bands (ev): -16.1872 -16.1871 -16.1788 -16.1788 -16.1121 -16.1120 -16.1076 -16.1076 -16.0300 -16.0299 -16.0270 -16.0269 -15.9418 -15.9417 -15.9387 -15.9387 -13.4141 -13.4140 -13.4002 -13.4001 -13.3961 -13.3959 -13.3821 -13.3819 -11.3095 -11.3093 -11.2708 -11.2705 -11.2530 -11.2527 -11.2150 -11.2148 -5.8745 -5.8719 -5.7967 -5.7957 -5.6597 -5.6561 -5.5711 -5.5681 -4.9430 -4.9373 -4.9255 -4.9195 -4.7235 -4.7181 -4.6901 -4.6882 -3.5246 -3.5197 -3.4325 -3.4212 -3.4074 -3.3962 -3.3550 -3.3371 -2.7566 -2.7544 -2.6819 -2.6794 -2.5587 -2.5504 -2.5061 -2.5034 -2.4575 -2.4513 -2.3971 -2.3960 -2.2811 -2.2746 -2.2180 -2.2172 -2.1664 -2.1614 -2.1516 -2.1498 -2.1129 -2.1069 -2.0702 -2.0589 -2.0202 -2.0125 -1.9708 -1.9683 -1.8963 -1.8891 -1.8389 -1.8279 -1.7829 -1.7739 -1.6858 -1.6786 -1.6280 -1.6227 -1.5650 -1.5634 -1.2428 -1.2239 -1.1805 -1.1698 -0.9001 -0.8931 -0.8195 -0.8088 0.2600 0.2655 0.2838 0.2927 0.3201 0.3284 0.4033 0.4129 0.5303 0.5435 0.5625 0.5712 0.7387 0.7411 0.7944 0.8006 3.5309 3.5386 3.5713 3.5775 3.9163 3.9224 4.0695 4.0774 5.4248 5.4338 5.4849 5.4886 5.5511 5.5682 5.6392 5.6497 5.7196 5.7212 5.7398 5.7440 5.9924 6.0118 6.0318 6.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3124 0.1079 ( 16890 PWs) bands (ev): -16.1852 -16.1851 -16.1810 -16.1810 -16.1109 -16.1109 -16.1087 -16.1087 -16.0291 -16.0290 -16.0276 -16.0275 -15.9411 -15.9410 -15.9395 -15.9395 -13.4120 -13.4119 -13.4063 -13.4062 -13.3900 -13.3898 -13.3842 -13.3841 -11.3033 -11.3031 -11.2868 -11.2865 -11.2371 -11.2369 -11.2210 -11.2208 -5.8597 -5.8574 -5.8227 -5.8211 -5.6314 -5.6279 -5.5891 -5.5858 -4.9376 -4.9322 -4.9280 -4.9225 -4.7159 -4.7124 -4.6989 -4.6975 -3.5074 -3.5017 -3.4628 -3.4546 -3.3913 -3.3769 -3.3622 -3.3495 -2.7375 -2.7300 -2.6713 -2.6666 -2.5502 -2.5430 -2.4963 -2.4877 -2.4697 -2.4630 -2.3810 -2.3783 -2.3410 -2.3376 -2.2736 -2.2663 -2.1853 -2.1812 -2.1445 -2.1382 -2.0665 -2.0601 -2.0507 -2.0420 -2.0176 -2.0112 -1.9794 -1.9753 -1.8837 -1.8766 -1.8606 -1.8530 -1.7376 -1.7306 -1.6903 -1.6855 -1.6198 -1.6146 -1.5853 -1.5821 -1.2318 -1.2155 -1.1998 -1.1875 -0.8790 -0.8688 -0.8383 -0.8273 0.2684 0.2758 0.2827 0.2920 0.3278 0.3388 0.3704 0.3814 0.5556 0.5615 0.5799 0.5854 0.7389 0.7414 0.7719 0.7760 3.5390 3.5467 3.5593 3.5666 3.9560 3.9629 4.0325 4.0402 5.4458 5.4583 5.4800 5.4896 5.5395 5.5505 5.5987 5.6142 5.7449 5.7497 5.7645 5.7674 6.0010 6.0127 6.0222 6.0281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 16904 PWs) bands (ev): -16.2488 -16.2487 -16.2440 -16.2439 -16.0378 -16.0377 -16.0202 -16.0202 -16.0191 -16.0191 -15.9970 -15.9970 -15.9509 -15.9509 -15.9439 -15.9439 -13.4716 -13.4716 -13.4390 -13.4387 -13.3886 -13.3885 -13.3551 -13.3549 -11.2941 -11.2939 -11.2833 -11.2829 -11.2187 -11.2184 -11.2033 -11.2032 -5.8432 -5.8352 -5.8085 -5.8064 -5.6848 -5.6811 -5.6227 -5.6166 -4.9142 -4.9108 -4.9036 -4.8935 -4.8896 -4.8801 -4.7715 -4.7575 -3.6938 -3.6804 -3.6664 -3.6614 -3.5716 -3.5529 -3.2679 -3.2424 -2.8875 -2.8773 -2.8353 -2.8314 -2.7350 -2.7349 -2.6353 -2.6343 -2.4940 -2.4762 -2.4625 -2.4589 -2.4335 -2.4273 -2.3181 -2.3127 -2.2353 -2.2321 -2.1953 -2.1948 -2.1700 -2.1566 -2.1455 -2.1360 -2.1302 -2.1141 -2.0498 -2.0492 -1.7824 -1.7816 -1.7019 -1.6972 -1.6737 -1.6682 -1.6312 -1.6304 -1.4051 -1.4028 -1.3709 -1.3648 -1.0622 -1.0514 -0.8741 -0.8730 -0.7426 -0.7262 -0.6953 -0.6949 0.2858 0.2901 0.3824 0.3930 0.4203 0.4230 0.4887 0.5062 0.6036 0.6105 0.6779 0.6815 0.7506 0.7534 0.8742 0.8836 3.5965 3.6160 3.7569 3.7740 3.9533 3.9638 4.1521 4.1807 5.2806 5.2979 5.4926 5.5061 5.5550 5.5625 5.5769 5.5828 5.6263 5.6437 5.7114 5.7315 5.9638 5.9725 6.1145 6.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1079 ( 16886 PWs) bands (ev): -16.2476 -16.2475 -16.2452 -16.2451 -16.0354 -16.0353 -16.0289 -16.0287 -16.0096 -16.0094 -16.0008 -16.0006 -15.9490 -15.9489 -15.9455 -15.9454 -13.4656 -13.4653 -13.4501 -13.4498 -13.3774 -13.3770 -13.3615 -13.3612 -11.2918 -11.2915 -11.2865 -11.2861 -11.2144 -11.2141 -11.2068 -11.2065 -5.8358 -5.8297 -5.8171 -5.8155 -5.6679 -5.6654 -5.6378 -5.6329 -4.9198 -4.9153 -4.9108 -4.9001 -4.8485 -4.8449 -4.7959 -4.7847 -3.7024 -3.6812 -3.6800 -3.6619 -3.5024 -3.4824 -3.3589 -3.3369 -2.8468 -2.8454 -2.8355 -2.8237 -2.7391 -2.7334 -2.6304 -2.6212 -2.5174 -2.5129 -2.4336 -2.4316 -2.3938 -2.3835 -2.3174 -2.3098 -2.2851 -2.2785 -2.2334 -2.2203 -2.1869 -2.1750 -2.1255 -2.1084 -2.0930 -2.0899 -2.0525 -2.0511 -1.7811 -1.7775 -1.7492 -1.7412 -1.6540 -1.6412 -1.6265 -1.6210 -1.4017 -1.3968 -1.3801 -1.3737 -1.0166 -1.0021 -0.9274 -0.9109 -0.7294 -0.7166 -0.7042 -0.6990 0.3068 0.3145 0.3567 0.3690 0.4255 0.4391 0.4726 0.4833 0.6212 0.6286 0.6595 0.6668 0.7874 0.7937 0.8485 0.8570 3.6237 3.6385 3.6995 3.7069 4.0254 4.0389 4.1161 4.1402 5.3194 5.3376 5.4180 5.4379 5.5258 5.5381 5.5759 5.6017 5.6851 5.6937 5.7463 5.7742 5.9801 5.9813 6.0761 6.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1562-0.0000 ( 16894 PWs) bands (ev): -16.2277 -16.2276 -16.2230 -16.2230 -16.0469 -16.0468 -16.0420 -16.0419 -16.0160 -16.0159 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5.6717 5.6865 5.8143 5.8319 5.9471 5.9566 6.1045 6.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1562 0.1079 ( 16911 PWs) bands (ev): -16.2266 -16.2265 -16.2242 -16.2242 -16.0458 -16.0457 -16.0434 -16.0433 -16.0136 -16.0135 -16.0091 -16.0091 -15.9522 -15.9521 -15.9494 -15.9494 -13.4539 -13.4537 -13.4414 -13.4411 -13.3824 -13.3822 -13.3697 -13.3694 -11.2941 -11.2937 -11.2824 -11.2821 -11.2275 -11.2272 -11.2178 -11.2175 -5.8415 -5.8371 -5.8093 -5.8063 -5.6882 -5.6860 -5.6445 -5.6414 -4.9227 -4.9130 -4.9097 -4.9011 -4.8340 -4.8328 -4.7955 -4.7863 -3.6535 -3.6447 -3.6033 -3.5948 -3.4906 -3.4723 -3.3899 -3.3695 -2.8271 -2.8239 -2.7892 -2.7825 -2.6840 -2.6808 -2.5875 -2.5803 -2.5301 -2.5178 -2.4884 -2.4787 -2.3525 -2.3418 -2.2847 -2.2793 -2.2637 -2.2525 -2.2400 -2.2314 -2.1643 -2.1495 -2.1058 -2.0987 -2.0695 -2.0529 -2.0246 -2.0182 -1.8112 -1.8031 -1.7834 -1.7763 -1.6890 -1.6850 -1.6620 -1.6577 -1.4623 -1.4592 -1.4252 -1.4234 -1.0129 -0.9997 -0.9505 -0.9368 -0.8006 -0.7892 -0.7560 -0.7460 0.3273 0.3351 0.3746 0.3843 0.4274 0.4378 0.4660 0.4763 0.6380 0.6468 0.6778 0.6834 0.7741 0.7794 0.8318 0.8387 3.6481 3.6620 3.7104 3.7166 3.9470 3.9582 4.0628 4.0835 5.3721 5.3847 5.4651 5.4827 5.6020 5.6175 5.6437 5.6719 5.7388 5.7502 5.7857 5.8064 5.9919 6.0044 6.0770 6.0928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3124-0.0000 ( 16933 PWs) bands (ev): -16.1717 -16.1716 -16.1674 -16.1673 -16.1007 -16.1006 -16.0974 -16.0973 -16.0095 -16.0094 -16.0074 -16.0072 -15.9584 -15.9583 -15.9561 -15.9560 -13.4269 -13.4268 -13.4169 -13.4166 -13.4012 -13.4011 -13.3908 -13.3906 -11.2935 -11.2931 -11.2678 -11.2675 -11.2592 -11.2590 -11.2373 -11.2370 -5.8431 -5.8390 -5.7911 -5.7878 -5.7274 -5.7228 -5.6648 -5.6599 -4.9254 -4.9186 -4.9064 -4.9033 -4.8188 -4.8159 -4.7878 -4.7829 -3.5749 -3.5696 -3.5040 -3.4895 -3.4612 -3.4496 -3.4020 -3.3832 -2.7862 -2.7841 -2.7509 -2.7423 -2.6502 -2.6469 -2.5623 -2.5527 -2.5450 -2.5354 -2.5128 -2.5020 -2.3376 -2.3323 -2.2435 -2.2339 -2.2062 -2.1973 -2.1235 -2.1166 -2.0688 -2.0545 -2.0478 -2.0349 -1.9998 -1.9967 -1.9712 -1.9600 -1.9084 -1.9047 -1.8877 -1.8841 -1.7553 -1.7510 -1.6657 -1.6593 -1.6059 -1.6047 -1.5589 -1.5550 -1.0648 -1.0476 -1.0149 -1.0033 -0.8779 -0.8762 -0.8089 -0.8033 0.3624 0.3711 0.4156 0.4215 0.4290 0.4372 0.4453 0.4593 0.6590 0.6727 0.6975 0.7059 0.7527 0.7586 0.8111 0.8114 3.6499 3.6659 3.6895 3.7042 3.8739 3.8882 3.9945 4.0148 5.4821 5.4854 5.5824 5.5890 5.6932 5.7103 5.7586 5.7712 5.8140 5.8315 5.8549 5.8574 6.0419 6.0572 6.1209 6.1379 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 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-3.5483 -3.5420 -3.5037 -3.4902 -3.4690 -3.4548 -3.4348 -3.4179 -2.7670 -2.7637 -2.7127 -2.7061 -2.6361 -2.6276 -2.6096 -2.6007 -2.5507 -2.5400 -2.4867 -2.4836 -2.3722 -2.3668 -2.2996 -2.2957 -2.1606 -2.1530 -2.1447 -2.1352 -2.0626 -2.0591 -2.0212 -2.0135 -1.9732 -1.9673 -1.9461 -1.9437 -1.9286 -1.9197 -1.8991 -1.8976 -1.7369 -1.7335 -1.6908 -1.6893 -1.5922 -1.5880 -1.5688 -1.5644 -1.0535 -1.0387 -1.0286 -1.0169 -0.8613 -0.8555 -0.8259 -0.8199 0.3767 0.3845 0.4074 0.4134 0.4280 0.4331 0.4473 0.4533 0.6747 0.6819 0.7006 0.7039 0.7585 0.7619 0.7914 0.7947 3.6583 3.6727 3.6786 3.6924 3.9064 3.9218 3.9662 3.9847 5.4961 5.5026 5.5419 5.5523 5.7336 5.7427 5.7711 5.7913 5.8079 5.8104 5.8167 5.8314 6.0741 6.0913 6.1078 6.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16916 PWs) bands (ev): -16.2379 -16.2379 -16.2379 -16.2379 -16.0196 -16.0196 -16.0196 -16.0196 -15.9856 -15.9856 -15.9856 -15.9856 -15.9745 -15.9745 -15.9744 -15.9744 -13.4688 -13.4688 -13.4686 -13.4686 -13.3697 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1079 ( 16890 PWs) bands (ev): -16.2379 -16.2379 -16.2379 -16.2379 -16.0198 -16.0198 -16.0198 -16.0198 -15.9848 -15.9848 -15.9848 -15.9848 -15.9750 -15.9750 -15.9750 -15.9750 -13.4687 -13.4687 -13.4686 -13.4686 -13.3697 -13.3697 -13.3696 -13.3696 -11.2692 -11.2692 -11.2691 -11.2691 -11.2305 -11.2305 -11.2304 -11.2304 -5.8187 -5.8187 -5.8162 -5.8162 -5.6789 -5.6789 -5.6758 -5.6758 -4.9390 -4.9390 -4.9352 -4.9352 -4.8760 -4.8760 -4.8672 -4.8672 -3.6799 -3.6799 -3.6763 -3.6763 -3.4142 -3.4142 -3.4098 -3.4098 -2.8699 -2.8699 -2.8633 -2.8633 -2.6965 -2.6965 -2.6913 -2.6913 -2.5153 -2.5153 -2.5082 -2.5082 -2.3723 -2.3723 -2.3652 -2.3652 -2.2615 -2.2615 -2.2464 -2.2464 -2.1853 -2.1853 -2.1801 -2.1801 -2.0870 -2.0870 -2.0835 -2.0835 -1.7461 -1.7461 -1.7347 -1.7347 -1.6563 -1.6563 -1.6475 -1.6475 -1.3905 -1.3905 -1.3879 -1.3879 -0.8902 -0.8902 -0.8857 -0.8857 -0.7213 -0.7213 -0.7150 -0.7150 0.3737 0.3737 0.3757 0.3757 0.4971 0.4971 0.5026 0.5026 0.6913 0.6913 0.6924 0.6924 0.8669 0.8669 0.8689 0.8689 3.7149 3.7149 3.7232 3.7232 4.0543 4.0543 4.0689 4.0689 5.4013 5.4013 5.4103 5.4103 5.5985 5.5985 5.6131 5.6131 5.6553 5.6553 5.6772 5.6772 6.1163 6.1163 6.1204 6.1204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1562 0.0000 ( 16912 PWs) bands (ev): -16.2173 -16.2173 -16.2173 -16.2173 -16.0384 -16.0384 -16.0384 -16.0384 -15.9850 -15.9850 -15.9850 -15.9850 -15.9779 -15.9779 -15.9778 -15.9778 -13.4575 -13.4575 -13.4573 -13.4573 -13.3773 -13.3773 -13.3771 -13.3771 -11.2715 -11.2715 -11.2712 -11.2712 -11.2404 -11.2404 -11.2401 -11.2401 -5.8177 -5.8177 -5.8127 -5.8127 -5.6964 -5.6964 -5.6919 -5.6919 -4.9353 -4.9353 -4.9260 -4.9260 -4.8674 -4.8674 -4.8540 -4.8540 -3.6316 -3.6316 -3.6238 -3.6238 -3.4412 -3.4412 -3.4317 -3.4317 -2.8259 -2.8259 -2.8139 -2.8139 -2.7072 -2.7072 -2.7043 -2.7043 -2.4813 -2.4813 -2.4697 -2.4697 -2.3497 -2.3497 -2.3175 -2.3175 -2.2388 -2.2388 -2.2250 -2.2250 -2.2082 -2.2082 -2.1886 -2.1886 -2.0574 -2.0574 -2.0489 -2.0489 -1.7944 -1.7944 -1.7790 -1.7790 -1.6731 -1.6731 -1.6692 -1.6692 -1.4306 -1.4306 -1.4278 -1.4278 -0.9100 -0.9100 -0.9001 -0.9001 -0.7773 -0.7773 -0.7642 -0.7642 0.3873 0.3873 0.3989 0.3989 0.4913 0.4913 0.5068 0.5068 0.7002 0.7002 0.7092 0.7092 0.8450 0.8450 0.8522 0.8522 3.7387 3.7387 3.7550 3.7550 3.9735 3.9735 4.0013 4.0013 5.4730 5.4730 5.4910 5.4910 5.6133 5.6133 5.6219 5.6219 5.7518 5.7518 5.7731 5.7731 6.0959 6.0959 6.1133 6.1133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1562 0.1079 ( 16916 PWs) bands (ev): -16.2173 -16.2173 -16.2173 -16.2173 -16.0385 -16.0385 -16.0385 -16.0385 -15.9842 -15.9842 -15.9842 -15.9842 -15.9785 -15.9785 -15.9785 -15.9785 -13.4575 -13.4575 -13.4574 -13.4574 -13.3773 -13.3773 -13.3771 -13.3771 -11.2714 -11.2714 -11.2712 -11.2712 -11.2404 -11.2404 -11.2402 -11.2402 -5.8155 -5.8155 -5.8120 -5.8120 -5.6976 -5.6976 -5.6948 -5.6948 -4.9273 -4.9273 -4.9171 -4.9171 -4.8739 -4.8739 -4.8637 -4.8637 -3.6293 -3.6293 -3.6217 -3.6217 -3.4409 -3.4409 -3.4340 -3.4340 -2.8408 -2.8408 -2.8354 -2.8354 -2.6723 -2.6723 -2.6652 -2.6652 -2.5127 -2.5127 -2.4989 -2.4989 -2.3586 -2.3586 -2.3434 -2.3434 -2.2334 -2.2334 -2.2166 -2.2166 -2.1644 -2.1644 -2.1541 -2.1541 -2.0758 -2.0758 -2.0676 -2.0676 -1.7687 -1.7687 -1.7574 -1.7574 -1.6968 -1.6968 -1.6914 -1.6914 -1.4321 -1.4321 -1.4304 -1.4304 -0.8996 -0.8996 -0.8937 -0.8937 -0.7823 -0.7823 -0.7747 -0.7747 0.3905 0.3905 0.4008 0.4008 0.4920 0.4920 0.5037 0.5037 0.7020 0.7020 0.7086 0.7086 0.8460 0.8460 0.8499 0.8499 3.7430 3.7430 3.7512 3.7512 3.9794 3.9794 3.9935 3.9935 5.4558 5.4558 5.4659 5.4659 5.6505 5.6505 5.6614 5.6614 5.7388 5.7388 5.7568 5.7568 6.1093 6.1093 6.1168 6.1168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3124 0.0000 ( 16922 PWs) bands (ev): -16.1626 -16.1626 -16.1626 -16.1626 -16.0935 -16.0935 -16.0935 -16.0935 -15.9841 -15.9841 -15.9841 -15.9841 -15.9800 -15.9800 -15.9800 -15.9800 -13.4298 -13.4298 -13.4296 -13.4296 -13.3991 -13.3991 -13.3989 -13.3989 -11.2717 -11.2717 -11.2713 -11.2713 -11.2596 -11.2596 -11.2592 -11.2592 -5.7986 -5.7986 -5.7936 -5.7936 -5.7392 -5.7392 -5.7348 -5.7348 -4.9121 -4.9121 -4.9058 -4.9058 -4.8587 -4.8587 -4.8523 -4.8523 -3.5544 -3.5544 -3.5475 -3.5475 -3.4500 -3.4500 -3.4423 -3.4423 -2.8215 -2.8215 -2.8151 -2.8151 -2.6325 -2.6325 -2.6269 -2.6269 -2.5236 -2.5236 -2.5115 -2.5115 -2.3181 -2.3181 -2.3081 -2.3081 -2.2340 -2.2340 -2.2235 -2.2235 -2.0262 -2.0262 -2.0156 -2.0156 -1.9462 -1.9462 -1.9397 -1.9397 -1.9234 -1.9234 -1.9141 -1.9141 -1.7027 -1.7027 -1.6946 -1.6946 -1.5874 -1.5874 -1.5856 -1.5856 -0.9294 -0.9294 -0.9226 -0.9226 -0.8574 -0.8574 -0.8487 -0.8487 0.4288 0.4288 0.4480 0.4480 0.4726 0.4726 0.4932 0.4932 0.7357 0.7357 0.7495 0.7495 0.7945 0.7945 0.8073 0.8073 3.7840 3.7840 3.8018 3.8018 3.8559 3.8559 3.8793 3.8793 5.5859 5.5859 5.5990 5.5990 5.6603 5.6603 5.6699 5.6699 5.9622 5.9622 5.9916 5.9916 6.0544 6.0544 6.0860 6.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3124 0.1079 ( 16944 PWs) bands (ev): -16.1626 -16.1626 -16.1626 -16.1626 -16.0936 -16.0936 -16.0936 -16.0936 -15.9832 -15.9832 -15.9832 -15.9832 -15.9809 -15.9809 -15.9809 -15.9809 -13.4298 -13.4298 -13.4296 -13.4296 -13.3991 -13.3991 -13.3989 -13.3989 -11.2715 -11.2715 -11.2712 -11.2712 -11.2597 -11.2597 -11.2595 -11.2595 -5.7942 -5.7942 -5.7898 -5.7898 -5.7436 -5.7436 -5.7398 -5.7398 -4.9030 -4.9030 -4.8940 -4.8940 -4.8702 -4.8702 -4.8617 -4.8617 -3.5377 -3.5377 -3.5280 -3.5280 -3.4679 -3.4679 -3.4589 -3.4589 -2.8047 -2.8047 -2.7980 -2.7980 -2.6896 -2.6896 -2.6840 -2.6840 -2.4845 -2.4845 -2.4764 -2.4764 -2.3463 -2.3463 -2.3420 -2.3420 -2.1591 -2.1591 -2.1472 -2.1472 -2.0327 -2.0327 -2.0213 -2.0213 -1.9712 -1.9712 -1.9675 -1.9675 -1.9324 -1.9324 -1.9237 -1.9237 -1.7097 -1.7097 -1.7035 -1.7035 -1.5813 -1.5813 -1.5803 -1.5803 -0.9145 -0.9145 -0.9087 -0.9087 -0.8698 -0.8698 -0.8628 -0.8628 0.4333 0.4333 0.4505 0.4505 0.4733 0.4733 0.4912 0.4912 0.7381 0.7381 0.7477 0.7477 0.7943 0.7943 0.8028 0.8028 3.7889 3.7889 3.7981 3.7981 3.8601 3.8601 3.8722 3.8722 5.5771 5.5771 5.5844 5.5844 5.6795 5.6795 5.6848 5.6848 5.9467 5.9467 5.9711 5.9711 6.0895 6.0895 6.1007 6.1007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.9519 ev ! total energy = -428.63978043 Ry Harris-Foulkes estimate = -428.63978043 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -169.52150527 Ry hartree contribution = 127.85384901 Ry xc contribution = -132.38123810 Ry ewald contribution = -254.59088607 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CSeN.save init_run : 17.32s CPU 10.69s WALL ( 1 calls) electrons : 480.80s CPU 321.52s WALL ( 1 calls) Called by init_run: wfcinit : 15.77s CPU 9.60s WALL ( 1 calls) potinit : 0.29s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 392.42s CPU 275.28s WALL ( 12 calls) sum_band : 85.19s CPU 44.27s WALL ( 12 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.46s CPU 0.24s WALL ( 13 calls) newd : 1.92s CPU 1.08s WALL ( 13 calls) mix_rho : 0.38s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.79s CPU 1.01s WALL ( 600 calls) cegterg : 378.95s CPU 268.10s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.72s CPU 1.36s WALL ( 288 calls) addusdens : 1.88s CPU 1.31s WALL ( 12 calls) Called by *egterg: h_psi : 271.29s CPU 167.42s WALL ( 1211 calls) s_psi : 19.29s CPU 15.47s WALL ( 1211 calls) g_psi : 0.58s CPU 0.48s WALL ( 899 calls) cdiaghg : 46.10s CPU 45.89s WALL ( 1187 calls) cegterg:over : 16.05s CPU 16.01s WALL ( 899 calls) cegterg:upda : 15.58s CPU 14.05s WALL ( 899 calls) cegterg:last : 4.92s CPU 4.86s WALL ( 288 calls) cdiaghg:chol : 2.75s CPU 2.87s WALL ( 1187 calls) cdiaghg:inve : 2.22s CPU 2.22s WALL ( 1187 calls) cdiaghg:para : 4.00s CPU 3.93s WALL ( 2374 calls) Called by h_psi: h_psi:vloc : 222.42s CPU 130.57s WALL ( 1211 calls) h_psi:vnl : 47.05s CPU 35.46s WALL ( 1211 calls) add_vuspsi : 20.45s CPU 15.67s WALL ( 1211 calls) General routines calbec : 43.55s CPU 28.42s WALL ( 1499 calls) fft : 1.16s CPU 0.59s WALL ( 387 calls) ffts : 0.18s CPU 0.10s WALL ( 100 calls) fftw : 261.86s CPU 148.10s WALL ( 564752 calls) interpolate : 0.40s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 93.67s CPU 58.47s WALL ( 565239 calls) PWSCF : 8m27.58s CPU 5m49.43s WALL This run was terminated on: 0:36: 1 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=