Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:30:28 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 35 10 2097 877 142 Max 63 36 11 2102 899 144 Sum 4531 2547 757 151213 63847 10317 bravais-lattice index = 14 lattice parameter (alat) = 18.2925 a.u. unit-cell volume = 1513.9214 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.292548 celldm(2)= 0.519421 celldm(3)= 0.541942 celldm(4)= 0.477496 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.519421 0.000000 ) a(3) = ( 0.000000 0.258775 0.476169 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.925219 -1.046266 ) b(3) = ( 0.000000 0.000000 2.100096 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3500160), wk = 0.0158730 k( 3) = ( 0.0000000 0.0000000 0.7000320), wk = 0.0158730 k( 4) = ( 0.0000000 0.0000000 -1.0500480), wk = 0.0079365 k( 5) = ( 0.0000000 0.2750313 -0.1494666), wk = 0.0158730 k( 6) = ( 0.0000000 0.2750313 0.2005494), wk = 0.0158730 k( 7) = ( 0.0000000 0.2750313 0.5505655), wk = 0.0158730 k( 8) = ( 0.0000000 0.2750313 -1.1995146), wk = 0.0158730 k( 9) = ( 0.0000000 0.2750313 -0.8494986), wk = 0.0158730 k( 10) = ( 0.0000000 0.2750313 -0.4994826), wk = 0.0158730 k( 11) = ( 0.0000000 0.5500625 -0.2989331), wk = 0.0158730 k( 12) = ( 0.0000000 0.5500625 0.0510829), wk = 0.0158730 k( 13) = ( 0.0000000 0.5500625 0.4010989), wk = 0.0158730 k( 14) = ( 0.0000000 0.5500625 -1.3489811), wk = 0.0158730 k( 15) = ( 0.0000000 0.5500625 -0.9989651), wk = 0.0158730 k( 16) = ( 0.0000000 0.5500625 -0.6489491), wk = 0.0158730 k( 17) = ( 0.0000000 0.8250938 -0.4483997), wk = 0.0158730 k( 18) = ( 0.0000000 0.8250938 -0.0983837), wk = 0.0158730 k( 19) = ( 0.0000000 0.8250938 0.2516323), wk = 0.0158730 k( 20) = ( 0.0000000 0.8250938 -1.4984477), wk = 0.0158730 k( 21) = ( 0.0000000 0.8250938 -1.1484317), wk = 0.0158730 k( 22) = ( 0.0000000 0.8250938 -0.7984157), wk = 0.0158730 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0158730 k( 24) = ( 0.3333333 -0.0000000 0.3500160), wk = 0.0317460 k( 25) = ( 0.3333333 -0.0000000 0.7000320), wk = 0.0317460 k( 26) = ( 0.3333333 -0.0000000 -1.0500480), wk = 0.0158730 k( 27) = ( 0.3333333 0.2750313 -0.1494666), wk = 0.0317460 k( 28) = ( 0.3333333 0.2750313 0.2005494), wk = 0.0317460 k( 29) = ( 0.3333333 0.2750313 0.5505655), wk = 0.0317460 k( 30) = ( 0.3333333 0.2750313 -1.1995146), wk = 0.0317460 k( 31) = ( 0.3333333 0.2750313 -0.8494986), wk = 0.0317460 k( 32) = ( 0.3333333 0.2750313 -0.4994826), wk = 0.0317460 k( 33) = ( 0.3333333 0.5500625 -0.2989331), wk = 0.0317460 k( 34) = ( 0.3333333 0.5500625 0.0510829), wk = 0.0317460 k( 35) = ( 0.3333333 0.5500625 0.4010989), wk = 0.0317460 k( 36) = ( 0.3333333 0.5500625 -1.3489811), wk = 0.0317460 k( 37) = ( 0.3333333 0.5500625 -0.9989651), wk = 0.0317460 k( 38) = ( 0.3333333 0.5500625 -0.6489491), wk = 0.0317460 k( 39) = ( 0.3333333 0.8250938 -0.4483997), wk = 0.0317460 k( 40) = ( 0.3333333 0.8250938 -0.0983837), wk = 0.0317460 k( 41) = ( 0.3333333 0.8250938 0.2516323), wk = 0.0317460 k( 42) = ( 0.3333333 0.8250938 -1.4984477), wk = 0.0317460 k( 43) = ( 0.3333333 0.8250938 -1.1484317), wk = 0.0317460 k( 44) = ( 0.3333333 0.8250938 -0.7984157), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0158730 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0158730 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0158730 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0158730 k( 9) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0158730 k( 10) = ( 0.0000000 0.1428571 -0.1666667), wk = 0.0158730 k( 11) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0158730 k( 12) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0158730 k( 13) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0158730 k( 14) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0158730 k( 15) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0158730 k( 16) = ( 0.0000000 0.2857143 -0.1666667), wk = 0.0158730 k( 17) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0158730 k( 18) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0158730 k( 19) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0158730 k( 20) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0158730 k( 21) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0158730 k( 22) = ( 0.0000000 0.4285714 -0.1666667), wk = 0.0158730 k( 23) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0317460 k( 25) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0317460 k( 26) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0158730 k( 27) = ( 0.3333333 0.1428571 0.0000000), wk = 0.0317460 k( 28) = ( 0.3333333 0.1428571 0.1666667), wk = 0.0317460 k( 29) = ( 0.3333333 0.1428571 0.3333333), wk = 0.0317460 k( 30) = ( 0.3333333 0.1428571 -0.5000000), wk = 0.0317460 k( 31) = ( 0.3333333 0.1428571 -0.3333333), wk = 0.0317460 k( 32) = ( 0.3333333 0.1428571 -0.1666667), wk = 0.0317460 k( 33) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0317460 k( 34) = ( 0.3333333 0.2857143 0.1666667), wk = 0.0317460 k( 35) = ( 0.3333333 0.2857143 0.3333333), wk = 0.0317460 k( 36) = ( 0.3333333 0.2857143 -0.5000000), wk = 0.0317460 k( 37) = ( 0.3333333 0.2857143 -0.3333333), wk = 0.0317460 k( 38) = ( 0.3333333 0.2857143 -0.1666667), wk = 0.0317460 k( 39) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0317460 k( 40) = ( 0.3333333 0.4285714 0.1666667), wk = 0.0317460 k( 41) = ( 0.3333333 0.4285714 0.3333333), wk = 0.0317460 k( 42) = ( 0.3333333 0.4285714 -0.5000000), wk = 0.0317460 k( 43) = ( 0.3333333 0.4285714 -0.3333333), wk = 0.0317460 k( 44) = ( 0.3333333 0.4285714 -0.1666667), wk = 0.0317460 Dense grid: 151213 G-vectors FFT dimensions: ( 108, 60, 60) Smooth grid: 63847 G-vectors FFT dimensions: ( 80, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 230, 72) NL pseudopotentials 0.35 Mb ( 115, 200) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2101) G-vector shells 0.02 Mb ( 2028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 230, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.44 Mb ( 200, 2, 72) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 59.99970, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 29.7 secs total energy = -210.31445310 Ry Harris-Foulkes estimate = -212.23870236 Ry estimated scf accuracy < 3.12964244 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 50.8 secs total energy = -210.79950466 Ry Harris-Foulkes estimate = -211.34307235 Ry estimated scf accuracy < 0.91309434 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 2.1 total cpu time spent up to now is 67.5 secs total energy = -210.98308301 Ry Harris-Foulkes estimate = -211.21372965 Ry estimated scf accuracy < 0.56147753 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.7 secs total energy = -211.09113037 Ry Harris-Foulkes estimate = -211.10150501 Ry estimated scf accuracy < 0.02566872 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 4.3 total cpu time spent up to now is 104.6 secs total energy = -211.09629030 Ry Harris-Foulkes estimate = -211.09691547 Ry estimated scf accuracy < 0.00124857 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 4.0 total cpu time spent up to now is 125.8 secs total energy = -211.09655853 Ry Harris-Foulkes estimate = -211.09656585 Ry estimated scf accuracy < 0.00003622 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 142.0 secs total energy = -211.09656485 Ry Harris-Foulkes estimate = -211.09656591 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-09, avg # of iterations = 2.4 total cpu time spent up to now is 159.1 secs total energy = -211.09656567 Ry Harris-Foulkes estimate = -211.09656581 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 175.0 secs total energy = -211.09656576 Ry Harris-Foulkes estimate = -211.09656577 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 192.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7981 PWs) bands (ev): -22.9214 -22.9214 -22.9174 -22.9174 -17.4007 -17.4007 -17.3891 -17.3891 -14.6369 -14.6369 -14.6268 -14.6268 -12.4236 -12.4236 -12.3936 -12.3936 -11.7691 -11.7691 -11.7162 -11.7162 -10.9761 -10.9761 -10.9760 -10.9760 -8.5796 -8.5796 -8.5499 -8.5499 -7.4729 -7.4729 -7.4488 -7.4488 -6.0446 -6.0446 -6.0390 -6.0390 -3.3413 -3.3413 -3.3412 -3.3412 -3.1080 -3.1080 -3.0660 -3.0660 -3.0504 -3.0504 -3.0084 -3.0084 -0.2858 -0.2858 -0.1945 -0.1945 -0.1703 -0.1703 -0.1131 -0.1131 -0.1019 -0.1019 0.1534 0.1534 4.5825 4.5825 4.6534 4.6534 5.6103 5.6103 6.1034 6.1034 6.1685 6.1685 6.2744 6.2744 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 0.0000 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 0.3500 ( 8011 PWs) bands (ev): -22.9197 -22.9197 -22.9163 -22.9163 -17.3952 -17.3952 -17.3850 -17.3850 -14.6600 -14.6599 -14.6451 -14.6451 -12.4677 -12.4677 -12.4330 -12.4330 -11.7178 -11.7177 -11.6729 -11.6728 -10.9800 -10.9800 -10.9727 -10.9726 -8.5791 -8.5789 -8.5517 -8.5514 -7.4180 -7.4179 -7.3961 -7.3959 -6.1002 -6.1002 -6.0738 -6.0737 -3.3911 -3.3889 -3.3616 -3.3597 -3.1477 -3.1451 -3.0770 -3.0744 -2.9450 -2.9438 -2.9078 -2.9072 -0.2829 -0.2786 -0.2196 -0.2133 -0.1767 -0.1700 -0.1434 -0.1404 -0.1149 -0.1133 0.1474 0.1486 4.5562 4.5565 4.6874 4.6878 5.7792 5.7805 5.8342 5.8351 5.8584 5.8590 6.7305 6.7330 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 0.0000 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 0.7000 ( 7977 PWs) bands (ev): -22.9162 -22.9162 -22.9142 -22.9142 -17.3838 -17.3838 -17.3766 -17.3766 -14.7035 -14.7034 -14.6830 -14.6829 -12.5392 -12.5392 -12.5054 -12.5053 -11.6274 -11.6273 -11.5977 -11.5977 -10.9821 -10.9820 -10.9687 -10.9686 -8.5781 -8.5779 -8.5590 -8.5587 -7.3008 -7.3008 -7.2884 -7.2882 -6.1915 -6.1915 -6.1474 -6.1474 -3.4932 -3.4910 -3.4559 -3.4543 -3.2047 -3.2024 -3.1450 -3.1429 -2.6820 -2.6818 -2.6497 -2.6495 -0.3235 -0.3065 -0.2763 -0.2746 -0.2216 -0.2058 -0.1527 -0.1505 -0.1257 -0.1243 0.1395 0.1422 4.6581 4.6587 4.7127 4.7130 5.2623 5.2626 5.2740 5.2741 6.4402 6.4413 7.3214 7.3232 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 0.0000 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 0.0000-1.0500 ( 7984 PWs) bands (ev): -22.9141 -22.9141 -22.9136 -22.9136 -17.3780 -17.3780 -17.3725 -17.3725 -14.7246 -14.7246 -14.7021 -14.7021 -12.5697 -12.5697 -12.5392 -12.5392 -11.5867 -11.5867 -11.5642 -11.5642 -10.9820 -10.9820 -10.9662 -10.9662 -8.5767 -8.5767 -8.5654 -8.5654 -7.2381 -7.2381 -7.2337 -7.2337 -6.2326 -6.2326 -6.1823 -6.1823 -3.5544 -3.5544 -3.5200 -3.5200 -3.2100 -3.2100 -3.1680 -3.1680 -2.5469 -2.5469 -2.5165 -2.5165 -0.3617 -0.3617 -0.3128 -0.3128 -0.2227 -0.2227 -0.1480 -0.1480 -0.1279 -0.1279 0.1387 0.1387 4.7284 4.7284 4.7608 4.7608 4.9965 4.9965 5.0141 5.0141 6.8768 6.8768 7.2357 7.2357 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 0.0000 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 0.2750-0.1495 ( 7988 PWs) bands (ev): -22.9201 -22.9201 -22.9165 -22.9165 -17.3982 -17.3982 -17.3871 -17.3871 -14.6432 -14.6431 -14.6332 -14.6332 -12.4287 -12.4285 -12.3975 -12.3974 -11.7995 -11.7993 -11.7470 -11.7465 -10.9467 -10.9464 -10.9364 -10.9363 -8.5812 -8.5809 -8.5494 -8.5492 -7.4507 -7.4505 -7.4287 -7.4285 -6.0812 -6.0812 -6.0688 -6.0686 -3.3631 -3.3608 -3.3491 -3.3470 -3.1676 -3.1620 -3.1065 -3.0980 -2.9600 -2.9563 -2.9426 -2.9364 -0.2629 -0.2547 -0.2287 -0.2186 -0.1724 -0.1678 -0.1287 -0.1199 -0.1090 -0.0992 0.1327 0.1361 4.5613 4.5624 4.7002 4.7016 5.7932 5.7939 5.9523 5.9546 6.0248 6.0257 6.5082 6.5098 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 0.0000 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 0.2750 0.2005 ( 7982 PWs) bands (ev): -22.9200 -22.9200 -22.9163 -22.9163 -17.3972 -17.3972 -17.3863 -17.3863 -14.6464 -14.6463 -14.6363 -14.6363 -12.4213 -12.4211 -12.3937 -12.3935 -11.8197 -11.8195 -11.7646 -11.7641 -10.9321 -10.9318 -10.9202 -10.9201 -8.5819 -8.5816 -8.5514 -8.5512 -7.4430 -7.4429 -7.4196 -7.4194 -6.0883 -6.0882 -6.0706 -6.0706 -3.3659 -3.3638 -3.3539 -3.3522 -3.1593 -3.1545 -3.0904 -3.0827 -2.9642 -2.9610 -2.9559 -2.9505 -0.2628 -0.2550 -0.2327 -0.2252 -0.1716 -0.1671 -0.1298 -0.1247 -0.1145 -0.1055 0.1323 0.1362 4.5594 4.5604 4.7104 4.7116 5.8515 5.8522 5.9343 5.9358 5.9955 5.9967 6.5758 6.5777 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 0.0000 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 0.2750 0.5506 ( 7968 PWs) bands (ev): -22.9172 -22.9172 -22.9146 -22.9146 -17.3880 -17.3880 -17.3793 -17.3793 -14.6830 -14.6829 -14.6664 -14.6664 -12.4867 -12.4865 -12.4575 -12.4571 -11.7500 -11.7495 -11.7055 -11.7048 -10.9226 -10.9221 -10.9097 -10.9095 -8.5816 -8.5814 -8.5566 -8.5563 -7.3491 -7.3491 -7.3318 -7.3316 -6.1692 -6.1692 -6.1315 -6.1315 -3.4376 -3.4349 -3.4065 -3.4045 -3.2000 -3.1970 -3.1129 -3.1106 -2.7964 -2.7959 -2.7802 -2.7792 -0.2766 -0.2720 -0.2647 -0.2580 -0.1771 -0.1718 -0.1627 -0.1580 -0.1412 -0.1382 0.1257 0.1307 4.6042 4.6048 4.7270 4.7276 5.4890 5.4894 5.5204 5.5212 6.3388 6.3403 7.2314 7.2356 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 0.0000 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 0.2750-1.1995 ( 7956 PWs) bands (ev): -22.9143 -22.9143 -22.9133 -22.9133 -17.3796 -17.3796 -17.3733 -17.3732 -14.7150 -14.7149 -14.6943 -14.6943 -12.5435 -12.5432 -12.5183 -12.5179 -11.6720 -11.6714 -11.6388 -11.6380 -10.9271 -10.9264 -10.9163 -10.9158 -8.5800 -8.5799 -8.5632 -8.5629 -7.2591 -7.2589 -7.2518 -7.2517 -6.2312 -6.2310 -6.1851 -6.1850 -3.5316 -3.5302 -3.4998 -3.4991 -3.2231 -3.2220 -3.1557 -3.1546 -2.5856 -2.5844 -2.5698 -2.5682 -0.3328 -0.3251 -0.2941 -0.2931 -0.2051 -0.1919 -0.1709 -0.1672 -0.1554 -0.1414 0.1210 0.1257 4.6987 4.7017 4.7386 4.7422 5.0643 5.0667 5.1504 5.1540 7.0013 7.0022 7.3678 7.3681 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 0.0000 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 0.2750-0.8495 ( 7960 PWs) bands (ev): -22.9146 -22.9146 -22.9134 -22.9134 -17.3806 -17.3806 -17.3741 -17.3741 -14.7119 -14.7118 -14.6912 -14.6912 -12.5487 -12.5484 -12.5192 -12.5189 -11.6531 -11.6524 -11.6217 -11.6208 -10.9408 -10.9401 -10.9370 -10.9365 -8.5797 -8.5796 -8.5602 -8.5599 -7.2667 -7.2665 -7.2621 -7.2619 -6.2273 -6.2271 -6.1832 -6.1831 -3.5206 -3.5190 -3.4880 -3.4871 -3.2234 -3.2220 -3.1535 -3.1522 -2.5981 -2.5972 -2.5820 -2.5806 -0.3259 -0.3128 -0.2841 -0.2819 -0.2059 -0.1886 -0.1720 -0.1686 -0.1586 -0.1411 0.1205 0.1251 4.6910 4.6934 4.7330 4.7358 5.0746 5.0762 5.1590 5.1622 6.9147 6.9156 7.3786 7.3790 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 0.0000 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 0.2750-0.4995 ( 7969 PWs) bands (ev): -22.9176 -22.9176 -22.9148 -22.9148 -17.3900 -17.3900 -17.3810 -17.3810 -14.6768 -14.6767 -14.6602 -14.6602 -12.4980 -12.4978 -12.4621 -12.4618 -11.7118 -11.7113 -11.6713 -11.6707 -10.9518 -10.9513 -10.9455 -10.9452 -8.5803 -8.5801 -8.5518 -8.5515 -7.3654 -7.3653 -7.3503 -7.3500 -6.1596 -6.1595 -6.1265 -6.1264 -3.4222 -3.4194 -3.3903 -3.3883 -3.1971 -3.1940 -3.1105 -3.1078 -2.8138 -2.8130 -2.7968 -2.7967 -0.2680 -0.2649 -0.2506 -0.2396 -0.1741 -0.1639 -0.1594 -0.1544 -0.1417 -0.1385 0.1258 0.1297 4.5846 4.5851 4.7199 4.7203 5.5041 5.5048 5.5424 5.5425 6.2443 6.2457 7.1304 7.1340 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 0.0000 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 0.5501-0.2989 ( 7966 PWs) bands (ev): -22.9174 -22.9174 -22.9144 -22.9144 -17.3926 -17.3925 -17.3825 -17.3825 -14.6567 -14.6567 -14.6476 -14.6475 -12.4418 -12.4416 -12.4090 -12.4088 -11.8539 -11.8536 -11.8074 -11.8069 -10.8882 -10.8879 -10.8558 -10.8557 -8.5852 -8.5849 -8.5485 -8.5483 -7.3973 -7.3971 -7.3823 -7.3820 -6.1610 -6.1609 -6.1405 -6.1403 -3.3845 -3.3823 -3.3684 -3.3668 -3.2382 -3.2343 -3.1066 -3.1015 -2.8588 -2.8571 -2.8306 -2.8267 -0.3374 -0.3316 -0.2506 -0.2486 -0.1534 -0.1518 -0.1257 -0.1152 -0.0653 -0.0540 0.0952 0.0990 4.5491 4.5506 4.7798 4.7816 5.6312 5.6331 5.6476 5.6504 6.4557 6.4570 7.0153 7.0182 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 0.0000 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 0.5501 0.0511 ( 7974 PWs) bands (ev): -22.9182 -22.9182 -22.9150 -22.9150 -17.3947 -17.3947 -17.3840 -17.3839 -14.6453 -14.6452 -14.6417 -14.6417 -12.3891 -12.3889 -12.3688 -12.3687 -11.9249 -11.9248 -11.8691 -11.8687 -10.8692 -10.8690 -10.8359 -10.8357 -8.5863 -8.5859 -8.5507 -8.5504 -7.4248 -7.4244 -7.4044 -7.4040 -6.1271 -6.1269 -6.1178 -6.1175 -3.3858 -3.3843 -3.3786 -3.3770 -3.2508 -3.2459 -3.1245 -3.1177 -2.8794 -2.8767 -2.8395 -2.8342 -0.3366 -0.3311 -0.2503 -0.2452 -0.1503 -0.1483 -0.1140 -0.1119 -0.0577 -0.0549 0.0970 0.1007 4.5708 4.5727 4.7482 4.7506 5.7885 5.7914 5.8476 5.8523 6.3423 6.3424 6.7650 6.7675 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 0.0000 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 0.5501 0.4011 ( 7980 PWs) bands (ev): -22.9169 -22.9169 -22.9142 -22.9142 -17.3901 -17.3901 -17.3803 -17.3803 -14.6648 -14.6647 -14.6550 -14.6550 -12.4117 -12.4114 -12.3915 -12.3911 -11.9178 -11.9174 -11.8611 -11.8605 -10.8480 -10.8477 -10.8139 -10.8138 -8.5879 -8.5876 -8.5549 -8.5547 -7.3770 -7.3768 -7.3590 -7.3588 -6.1747 -6.1746 -6.1473 -6.1472 -3.3937 -3.3913 -3.3764 -3.3752 -3.2230 -3.2200 -3.0890 -3.0859 -2.8695 -2.8688 -2.8468 -2.8447 -0.3431 -0.3366 -0.2566 -0.2559 -0.1601 -0.1550 -0.1403 -0.1345 -0.0668 -0.0611 0.0958 0.0997 4.5660 4.5669 4.7984 4.7994 5.6265 5.6283 5.6493 5.6500 6.5600 6.5617 7.1789 7.1827 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 0.0000 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 0.5501-1.3490 ( 7964 PWs) bands (ev): -22.9147 -22.9147 -22.9129 -22.9129 -17.3831 -17.3831 -17.3751 -17.3751 -14.6926 -14.6925 -14.6773 -14.6772 -12.4724 -12.4719 -12.4577 -12.4572 -11.8433 -11.8425 -11.7979 -11.7970 -10.8471 -10.8464 -10.8125 -10.8121 -8.5873 -8.5872 -8.5591 -8.5587 -7.3028 -7.3026 -7.2933 -7.2931 -6.2284 -6.2282 -6.1931 -6.1929 -3.4733 -3.4708 -3.4447 -3.4434 -3.2501 -3.2477 -3.1256 -3.1235 -2.6977 -2.6957 -2.6772 -2.6753 -0.3380 -0.3301 -0.2769 -0.2737 -0.1921 -0.1880 -0.1836 -0.1800 -0.0783 -0.0729 0.0902 0.0947 4.6277 4.6300 4.7884 4.7911 5.2458 5.2477 5.3828 5.3860 7.1849 7.1868 7.5813 7.5822 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 0.0000 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 0.5501-0.9990 ( 7967 PWs) bands (ev): -22.9137 -22.9137 -22.9126 -22.9126 -17.3809 -17.3808 -17.3737 -17.3737 -14.7022 -14.7021 -14.6849 -14.6849 -12.5095 -12.5090 -12.4917 -12.4911 -11.7825 -11.7815 -11.7456 -11.7445 -10.8672 -10.8663 -10.8346 -10.8340 -8.5855 -8.5854 -8.5583 -8.5579 -7.2764 -7.2760 -7.2732 -7.2728 -6.2440 -6.2437 -6.2093 -6.2090 -3.5162 -3.5148 -3.4888 -3.4882 -3.2551 -3.2548 -3.1415 -3.1402 -2.6026 -2.6003 -2.5880 -2.5858 -0.3234 -0.3151 -0.2842 -0.2802 -0.2206 -0.2147 -0.1980 -0.1919 -0.0844 -0.0755 0.0860 0.0907 4.6465 4.6507 4.7449 4.7494 5.1033 5.1076 5.2777 5.2824 7.4241 7.4258 7.7317 7.7318 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 0.0000 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 0.5501-0.6489 ( 7968 PWs) bands (ev): -22.9152 -22.9152 -22.9132 -22.9132 -17.3857 -17.3856 -17.3774 -17.3774 -14.6847 -14.6846 -14.6696 -14.6696 -12.4980 -12.4977 -12.4670 -12.4666 -11.7863 -11.7855 -11.7487 -11.7478 -10.8872 -10.8865 -10.8560 -10.8556 -8.5851 -8.5850 -8.5518 -8.5516 -7.3219 -7.3219 -7.3168 -7.3165 -6.2215 -6.2214 -6.1896 -6.1895 -3.4426 -3.4399 -3.4136 -3.4122 -3.2490 -3.2462 -3.1187 -3.1170 -2.7234 -2.7221 -2.7079 -2.7070 -0.3342 -0.3262 -0.2628 -0.2580 -0.1820 -0.1783 -0.1675 -0.1632 -0.0762 -0.0708 0.0899 0.0944 4.6056 4.6068 4.7783 4.7799 5.2665 5.2667 5.3731 5.3754 6.9682 6.9701 7.5063 7.5080 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 0.0000 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 0.8251-0.4484 ( 7989 PWs) bands (ev): -22.9151 -22.9151 -22.9129 -22.9129 -17.3880 -17.3880 -17.3788 -17.3788 -14.6676 -14.6675 -14.6589 -14.6588 -12.4543 -12.4542 -12.4213 -12.4212 -11.8854 -11.8853 -11.8507 -11.8505 -10.8472 -10.8471 -10.7970 -10.7969 -8.5892 -8.5890 -8.5483 -8.5482 -7.3500 -7.3498 -7.3440 -7.3439 -6.2241 -6.2240 -6.2026 -6.2025 -3.3957 -3.3948 -3.3760 -3.3755 -3.2767 -3.2754 -3.0977 -3.0961 -2.7946 -2.7941 -2.7579 -2.7566 -0.4187 -0.4165 -0.2701 -0.2694 -0.1470 -0.1456 -0.1206 -0.1167 0.0004 0.0030 0.0739 0.0754 4.5631 4.5640 4.8257 4.8263 5.3886 5.3899 5.4571 5.4581 7.1550 7.1574 7.4895 7.4913 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 0.0000 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 0.8251-0.0984 ( 7991 PWs) bands (ev): -22.9158 -22.9158 -22.9133 -22.9133 -17.3895 -17.3895 -17.3797 -17.3797 -14.6595 -14.6595 -14.6551 -14.6551 -12.4119 -12.4117 -12.3890 -12.3888 -11.9416 -11.9411 -11.8998 -11.8996 -10.8326 -10.8324 -10.7820 -10.7817 -8.5898 -8.5894 -8.5503 -8.5498 -7.3741 -7.3737 -7.3610 -7.3605 -6.1914 -6.1912 -6.1784 -6.1780 -3.4263 -3.4257 -3.4145 -3.4141 -3.2950 -3.2933 -3.1224 -3.1182 -2.7725 -2.7702 -2.7278 -2.7238 -0.4175 -0.4156 -0.2648 -0.2629 -0.1488 -0.1455 -0.1246 -0.1194 0.0013 0.0055 0.0720 0.0753 4.5599 4.5627 4.7969 4.8001 5.5452 5.5501 5.5786 5.5825 6.9635 6.9651 7.1917 7.1946 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 0.0000 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 0.8251 0.2516 ( 7982 PWs) bands (ev): -22.9156 -22.9156 -22.9132 -22.9132 -17.3885 -17.3884 -17.3787 -17.3787 -14.6625 -14.6625 -14.6577 -14.6577 -12.3735 -12.3735 -12.3659 -12.3657 -12.0004 -12.0001 -11.9470 -11.9469 -10.8065 -10.8064 -10.7553 -10.7550 -8.5921 -8.5917 -8.5543 -8.5540 -7.3658 -7.3654 -7.3508 -7.3504 -6.1987 -6.1985 -6.1816 -6.1813 -3.4137 -3.4126 -3.3969 -3.3960 -3.2828 -3.2802 -3.1077 -3.1037 -2.8119 -2.8100 -2.7683 -2.7647 -0.4204 -0.4183 -0.2700 -0.2689 -0.1511 -0.1464 -0.1283 -0.1219 0.0020 0.0051 0.0747 0.0759 4.5634 4.5656 4.8307 4.8331 5.5499 5.5534 5.6068 5.6099 7.0108 7.0130 7.3071 7.3098 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 0.0000 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 0.8251-1.4984 ( 7974 PWs) bands (ev): -22.9149 -22.9149 -22.9128 -22.9128 -17.3859 -17.3859 -17.3767 -17.3767 -14.6733 -14.6733 -14.6646 -14.6646 -12.3910 -12.3907 -12.3810 -12.3806 -11.9914 -11.9909 -11.9375 -11.9369 -10.7964 -10.7961 -10.7443 -10.7442 -8.5931 -8.5930 -8.5567 -8.5566 -7.3367 -7.3366 -7.3255 -7.3254 -6.2253 -6.2252 -6.2020 -6.2019 -3.4127 -3.4107 -3.3908 -3.3901 -3.2669 -3.2648 -3.0923 -3.0909 -2.8106 -2.8096 -2.7716 -2.7704 -0.4197 -0.4172 -0.2783 -0.2771 -0.1560 -0.1558 -0.1384 -0.1366 0.0001 0.0011 0.0742 0.0759 4.5816 4.5824 4.8500 4.8510 5.4235 5.4241 5.5298 5.5312 7.3332 7.3354 7.5062 7.5076 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 0.0000 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 0.8251-1.1484 ( 7978 PWs) bands (ev): -22.9142 -22.9142 -22.9124 -22.9124 -17.3844 -17.3844 -17.3757 -17.3757 -14.6805 -14.6805 -14.6698 -14.6698 -12.4337 -12.4332 -12.4245 -12.4240 -11.9252 -11.9242 -11.8840 -11.8832 -10.8143 -10.8136 -10.7622 -10.7618 -8.5911 -8.5909 -8.5554 -8.5549 -7.3219 -7.3215 -7.3130 -7.3125 -6.2291 -6.2288 -6.2074 -6.2071 -3.4782 -3.4764 -3.4527 -3.4522 -3.2860 -3.2849 -3.1244 -3.1218 -2.6935 -2.6911 -2.6553 -2.6522 -0.4072 -0.4049 -0.2755 -0.2733 -0.1769 -0.1706 -0.1662 -0.1597 -0.0057 -0.0024 0.0676 0.0697 4.5885 4.5919 4.7993 4.8030 5.3202 5.3249 5.4588 5.4631 7.4008 7.4033 7.5383 7.5397 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 0.0000 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 0.8251-0.7984 ( 7958 PWs) bands (ev): -22.9143 -22.9143 -22.9125 -22.9125 -17.3854 -17.3854 -17.3768 -17.3768 -14.6776 -14.6776 -14.6668 -14.6667 -12.4643 -12.4639 -12.4379 -12.4375 -11.8773 -11.8766 -11.8437 -11.8430 -10.8391 -10.8385 -10.7882 -10.7878 -8.5895 -8.5893 -8.5510 -8.5506 -7.3260 -7.3256 -7.3216 -7.3212 -6.2346 -6.2343 -6.2122 -6.2119 -3.4500 -3.4480 -3.4236 -3.4231 -3.2866 -3.2847 -3.1182 -3.1158 -2.7122 -2.7102 -2.6767 -2.6741 -0.4100 -0.4073 -0.2723 -0.2704 -0.1672 -0.1621 -0.1521 -0.1446 -0.0054 -0.0008 0.0680 0.0722 4.5790 4.5819 4.8063 4.8091 5.2842 5.2874 5.4203 5.4241 7.4230 7.4257 7.5290 7.5293 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 0.0000 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 ( 7978 PWs) bands (ev): -22.9203 -22.9203 -22.9184 -22.9184 -17.3978 -17.3978 -17.3920 -17.3920 -14.6343 -14.6343 -14.6293 -14.6293 -12.4166 -12.4166 -12.4017 -12.4017 -11.7555 -11.7555 -11.7291 -11.7291 -10.9761 -10.9761 -10.9760 -10.9760 -8.5718 -8.5718 -8.5569 -8.5569 -7.4676 -7.4676 -7.4556 -7.4556 -6.0433 -6.0433 -6.0405 -6.0405 -3.3411 -3.3410 -3.3410 -3.3409 -3.0921 -3.0920 -3.0647 -3.0647 -3.0507 -3.0506 -3.0232 -3.0231 -0.2355 -0.2353 -0.1992 -0.1990 -0.1383 -0.1373 -0.1166 -0.1165 -0.0931 -0.0920 0.0553 0.0554 4.5804 4.5804 4.6206 4.6206 5.7960 5.7960 6.1080 6.1083 6.1197 6.1198 6.1571 6.1575 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 0.0000 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 0.3500 ( 7978 PWs) bands (ev): -22.9188 -22.9188 -22.9171 -22.9171 -17.3926 -17.3926 -17.3875 -17.3875 -14.6562 -14.6561 -14.6487 -14.6487 -12.4593 -12.4593 -12.4421 -12.4420 -11.7063 -11.7062 -11.6838 -11.6838 -10.9781 -10.9780 -10.9744 -10.9744 -8.5719 -8.5717 -8.5582 -8.5580 -7.4130 -7.4130 -7.4021 -7.4020 -6.0937 -6.0937 -6.0804 -6.0804 -3.3837 -3.3817 -3.3690 -3.3671 -3.1289 -3.1263 -3.0935 -3.0910 -2.9354 -2.9344 -2.9168 -2.9161 -0.2444 -0.2417 -0.2214 -0.2176 -0.1424 -0.1405 -0.1335 -0.1297 -0.1093 -0.1066 0.0521 0.0533 4.5614 4.5618 4.6323 4.6328 5.8163 5.8164 5.8363 5.8364 6.0488 6.0497 6.4781 6.4797 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 0.0000 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 0.7000 ( 7981 PWs) bands (ev): -22.9157 -22.9157 -22.9147 -22.9147 -17.3821 -17.3821 -17.3784 -17.3784 -14.6983 -14.6982 -14.6880 -14.6880 -12.5310 -12.5309 -12.5140 -12.5140 -11.6199 -11.6198 -11.6050 -11.6050 -10.9787 -10.9787 -10.9720 -10.9719 -8.5733 -8.5731 -8.5637 -8.5635 -7.2980 -7.2979 -7.2917 -7.2916 -6.1806 -6.1806 -6.1586 -6.1585 -3.4842 -3.4821 -3.4656 -3.4638 -3.1885 -3.1863 -3.1587 -3.1566 -2.6736 -2.6734 -2.6575 -2.6572 -0.3053 -0.2956 -0.2836 -0.2803 -0.1709 -0.1628 -0.1380 -0.1365 -0.1144 -0.1111 0.0472 0.0504 4.6445 4.6450 4.6758 4.6761 5.2658 5.2661 5.2717 5.2719 6.6916 6.6936 7.1377 7.1413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-1.0500 ( 7978 PWs) bands (ev): -22.9140 -22.9140 -22.9137 -22.9137 -17.3767 -17.3767 -17.3739 -17.3739 -14.7189 -14.7189 -14.7077 -14.7077 -12.5621 -12.5621 -12.5469 -12.5469 -11.5810 -11.5810 -11.5698 -11.5698 -10.9781 -10.9781 -10.9702 -10.9702 -8.5740 -8.5740 -8.5684 -8.5684 -7.2370 -7.2370 -7.2348 -7.2348 -6.2201 -6.2201 -6.1949 -6.1949 -3.5463 -3.5463 -3.5290 -3.5290 -3.1983 -3.1983 -3.1773 -3.1773 -2.5391 -2.5390 -2.5238 -2.5238 -0.3479 -0.3470 -0.3240 -0.3232 -0.1717 -0.1708 -0.1395 -0.1390 -0.1108 -0.1107 0.0477 0.0477 4.7135 4.7136 4.7255 4.7256 5.0013 5.0014 5.0100 5.0102 7.1358 7.1358 7.5058 7.5058 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 0.0000 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 0.2750-0.1495 ( 7975 PWs) bands (ev): -22.9192 -22.9192 -22.9174 -22.9174 -17.3954 -17.3954 -17.3899 -17.3899 -14.6406 -14.6405 -14.6356 -14.6356 -12.4213 -12.4211 -12.4057 -12.4056 -11.7862 -11.7859 -11.7599 -11.7595 -10.9440 -10.9438 -10.9388 -10.9387 -8.5729 -8.5727 -8.5570 -8.5568 -7.4459 -7.4457 -7.4349 -7.4347 -6.0782 -6.0781 -6.0719 -6.0718 -3.3594 -3.3572 -3.3521 -3.3501 -3.1510 -3.1447 -3.1204 -3.1127 -2.9553 -2.9513 -2.9460 -2.9408 -0.2562 -0.2506 -0.2319 -0.2263 -0.1504 -0.1446 -0.1329 -0.1249 -0.0652 -0.0591 0.0617 0.0651 4.5808 4.5820 4.6522 4.6536 5.8831 5.8840 5.9431 5.9448 6.1000 6.1013 6.3479 6.3491 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 0.0000 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 0.2750 0.2005 ( 7982 PWs) bands (ev): -22.9190 -22.9190 -22.9172 -22.9172 -17.3945 -17.3945 -17.3890 -17.3890 -14.6438 -14.6437 -14.6388 -14.6387 -12.4149 -12.4147 -12.4011 -12.4009 -11.8057 -11.8054 -11.7782 -11.7777 -10.9290 -10.9288 -10.9230 -10.9229 -8.5740 -8.5737 -8.5587 -8.5585 -7.4379 -7.4377 -7.4262 -7.4260 -6.0839 -6.0838 -6.0751 -6.0750 -3.3625 -3.3606 -3.3564 -3.3547 -3.1409 -3.1356 -3.1064 -3.0996 -2.9616 -2.9587 -2.9563 -2.9524 -0.2573 -0.2537 -0.2339 -0.2306 -0.1511 -0.1474 -0.1362 -0.1315 -0.0662 -0.0614 0.0613 0.0652 4.5804 4.5815 4.6579 4.6591 5.9255 5.9262 5.9418 5.9431 6.0850 6.0864 6.3904 6.3917 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 0.0000 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 0.2750 0.5506 ( 7975 PWs) bands (ev): -22.9165 -22.9165 -22.9152 -22.9152 -17.3859 -17.3859 -17.3815 -17.3815 -14.6788 -14.6787 -14.6705 -14.6704 -12.4797 -12.4794 -12.4651 -12.4648 -11.7389 -11.7384 -11.7166 -11.7160 -10.9192 -10.9188 -10.9128 -10.9125 -8.5753 -8.5750 -8.5628 -8.5625 -7.3452 -7.3452 -7.3366 -7.3364 -6.1599 -6.1598 -6.1410 -6.1410 -3.4297 -3.4272 -3.4142 -3.4121 -3.1774 -3.1746 -3.1339 -3.1314 -2.7912 -2.7906 -2.7830 -2.7822 -0.2903 -0.2853 -0.2522 -0.2454 -0.1881 -0.1859 -0.1541 -0.1523 -0.0752 -0.0720 0.0560 0.0605 4.6144 4.6149 4.6784 4.6789 5.5028 5.5029 5.5169 5.5173 6.5305 6.5324 6.9291 6.9319 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 0.0000 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 0.2750-1.1995 ( 7984 PWs) bands (ev): -22.9141 -22.9141 -22.9136 -22.9136 -17.3781 -17.3781 -17.3749 -17.3749 -14.7098 -14.7097 -14.6994 -14.6994 -12.5374 -12.5371 -12.5247 -12.5244 -11.6639 -11.6632 -11.6472 -11.6464 -10.9243 -10.9237 -10.9188 -10.9183 -8.5760 -8.5759 -8.5676 -8.5674 -7.2574 -7.2572 -7.2538 -7.2536 -6.2197 -6.2196 -6.1967 -6.1966 -3.5234 -3.5222 -3.5076 -3.5066 -3.2053 -3.2042 -3.1715 -3.1704 -2.5809 -2.5796 -2.5728 -2.5713 -0.3414 -0.3362 -0.2990 -0.2936 -0.2023 -0.1988 -0.1628 -0.1610 -0.0818 -0.0794 0.0511 0.0547 4.6855 4.6884 4.7070 4.7102 5.0962 5.0987 5.1361 5.1392 7.1699 7.1716 7.4634 7.4666 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 0.0000 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 0.2750-0.8495 ( 7975 PWs) bands (ev): -22.9143 -22.9143 -22.9137 -22.9137 -17.3790 -17.3790 -17.3758 -17.3758 -14.7067 -14.7066 -14.6963 -14.6963 -12.5415 -12.5412 -12.5267 -12.5264 -11.6454 -11.6447 -11.6296 -11.6288 -10.9399 -10.9393 -10.9376 -10.9371 -8.5750 -8.5749 -8.5653 -8.5650 -7.2657 -7.2656 -7.2634 -7.2632 -6.2163 -6.2161 -6.1943 -6.1941 -3.5123 -3.5108 -3.4960 -3.4949 -3.2050 -3.2036 -3.1699 -3.1686 -2.5932 -2.5921 -2.5850 -2.5837 -0.3339 -0.3263 -0.2872 -0.2803 -0.2054 -0.2013 -0.1619 -0.1610 -0.0828 -0.0787 0.0507 0.0543 4.6798 4.6822 4.7035 4.7062 5.1030 5.1048 5.1426 5.1453 7.0908 7.0926 7.3949 7.3981 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 0.0000 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 0.2750-0.4995 ( 7979 PWs) bands (ev): -22.9169 -22.9169 -22.9155 -22.9155 -17.3878 -17.3878 -17.3833 -17.3833 -14.6726 -14.6725 -14.6643 -14.6642 -12.4893 -12.4891 -12.4713 -12.4711 -11.7017 -11.7011 -11.6814 -11.6808 -10.9502 -10.9498 -10.9469 -10.9466 -8.5731 -8.5729 -8.5589 -8.5586 -7.3621 -7.3620 -7.3545 -7.3543 -6.1514 -6.1513 -6.1348 -6.1347 -3.4141 -3.4116 -3.3983 -3.3961 -3.1747 -3.1716 -3.1314 -3.1287 -2.8081 -2.8075 -2.7997 -2.7994 -0.2779 -0.2746 -0.2340 -0.2301 -0.1872 -0.1861 -0.1516 -0.1483 -0.0735 -0.0725 0.0563 0.0593 4.5992 4.5998 4.6692 4.6697 5.5174 5.5178 5.5355 5.5357 6.4352 6.4370 6.8337 6.8362 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 0.0000 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 0.5501-0.2989 ( 7975 PWs) bands (ev): -22.9167 -22.9167 -22.9152 -22.9152 -17.3901 -17.3901 -17.3851 -17.3850 -14.6544 -14.6543 -14.6498 -14.6498 -12.4338 -12.4336 -12.4175 -12.4172 -11.8424 -11.8421 -11.8192 -11.8188 -10.8798 -10.8795 -10.8636 -10.8635 -8.5760 -8.5757 -8.5576 -8.5574 -7.3942 -7.3939 -7.3867 -7.3864 -6.1557 -6.1556 -6.1455 -6.1453 -3.3808 -3.3789 -3.3728 -3.3711 -3.2036 -3.1996 -3.1382 -3.1335 -2.8507 -2.8485 -2.8362 -2.8329 -0.3272 -0.3221 -0.2819 -0.2778 -0.1475 -0.1441 -0.1263 -0.1203 -0.0173 -0.0119 0.0589 0.0622 4.5997 4.6013 4.7150 4.7168 5.6384 5.6404 5.6487 5.6513 6.5520 6.5535 6.7931 6.7950 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 0.0000 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 0.5501 0.0511 ( 7981 PWs) bands (ev): -22.9174 -22.9174 -22.9158 -22.9158 -17.3920 -17.3920 -17.3867 -17.3867 -14.6443 -14.6443 -14.6426 -14.6426 -12.3843 -12.3841 -12.3742 -12.3741 -11.9111 -11.9109 -11.8832 -11.8829 -10.8605 -10.8605 -10.8440 -10.8438 -8.5773 -8.5769 -8.5594 -8.5591 -7.4204 -7.4200 -7.4102 -7.4098 -6.1246 -6.1245 -6.1200 -6.1197 -3.3853 -3.3844 -3.3804 -3.3794 -3.2166 -3.2114 -3.1539 -3.1477 -2.8688 -2.8655 -2.8484 -2.8438 -0.3247 -0.3194 -0.2828 -0.2776 -0.1379 -0.1363 -0.1197 -0.1190 -0.0142 -0.0113 0.0608 0.0641 4.6108 4.6128 4.7001 4.7025 5.7992 5.8023 5.8289 5.8327 6.4353 6.4360 6.6256 6.6271 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 0.0000 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 0.5501 0.4011 ( 7972 PWs) bands (ev): -22.9162 -22.9162 -22.9148 -22.9148 -17.3876 -17.3876 -17.3828 -17.3827 -14.6623 -14.6622 -14.6574 -14.6574 -12.4068 -12.4065 -12.3967 -12.3964 -11.9038 -11.9033 -11.8755 -11.8749 -10.8391 -10.8389 -10.8221 -10.8220 -8.5796 -8.5793 -8.5631 -8.5628 -7.3731 -7.3730 -7.3642 -7.3639 -6.1677 -6.1676 -6.1540 -6.1540 -3.3890 -3.3871 -3.3805 -3.3792 -3.1886 -3.1858 -3.1217 -3.1188 -2.8625 -2.8615 -2.8509 -2.8492 -0.3343 -0.3291 -0.2863 -0.2827 -0.1603 -0.1575 -0.1363 -0.1338 -0.0173 -0.0147 0.0593 0.0625 4.6161 4.6172 4.7323 4.7335 5.6367 5.6381 5.6481 5.6491 6.6585 6.6604 6.9143 6.9167 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 0.0000 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 0.5501-1.3490 ( 7969 PWs) bands (ev): -22.9142 -22.9142 -22.9134 -22.9134 -17.3811 -17.3811 -17.3772 -17.3772 -14.6887 -14.6887 -14.6810 -14.6810 -12.4688 -12.4683 -12.4614 -12.4609 -11.8324 -11.8315 -11.8096 -11.8087 -10.8381 -10.8374 -10.8208 -10.8203 -8.5805 -8.5804 -8.5664 -8.5661 -7.3009 -7.3007 -7.2961 -7.2959 -6.2194 -6.2192 -6.2018 -6.2016 -3.4651 -3.4630 -3.4510 -3.4495 -3.2183 -3.2162 -3.1558 -3.1538 -2.6915 -2.6897 -2.6811 -2.6793 -0.3511 -0.3471 -0.2890 -0.2880 -0.2091 -0.2076 -0.1582 -0.1560 -0.0259 -0.0232 0.0531 0.0563 4.6585 4.6608 4.7398 4.7424 5.2849 5.2869 5.3527 5.3554 7.2122 7.2142 7.3522 7.3541 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 0.0000 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 0.5501-0.9990 ( 7964 PWs) bands (ev): -22.9134 -22.9134 -22.9129 -22.9129 -17.3791 -17.3791 -17.3755 -17.3755 -14.6978 -14.6977 -14.6892 -14.6891 -12.5051 -12.5046 -12.4961 -12.4956 -11.7737 -11.7727 -11.7551 -11.7540 -10.8587 -10.8578 -10.8423 -10.8417 -8.5791 -8.5789 -8.5655 -8.5652 -7.2759 -7.2755 -7.2742 -7.2739 -6.2352 -6.2349 -6.2179 -6.2176 -3.5078 -3.5067 -3.4942 -3.4935 -3.2265 -3.2260 -3.1692 -3.1682 -2.5981 -2.5959 -2.5903 -2.5883 -0.3562 -0.3530 -0.2794 -0.2781 -0.2378 -0.2361 -0.1651 -0.1649 -0.0311 -0.0276 0.0488 0.0517 4.6599 4.6639 4.7108 4.7150 5.1541 5.1582 5.2396 5.2439 7.4144 7.4160 7.5156 7.5172 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 0.0000 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 0.5501-0.6489 ( 7974 PWs) bands (ev): -22.9147 -22.9147 -22.9137 -22.9137 -17.3836 -17.3836 -17.3795 -17.3795 -14.6809 -14.6808 -14.6733 -14.6733 -12.4904 -12.4900 -12.4749 -12.4745 -11.7772 -11.7764 -11.7583 -11.7575 -10.8790 -10.8784 -10.8635 -10.8630 -8.5770 -8.5769 -8.5604 -8.5601 -7.3211 -7.3210 -7.3185 -7.3183 -6.2134 -6.2133 -6.1975 -6.1974 -3.4347 -3.4325 -3.4205 -3.4189 -3.2155 -3.2131 -3.1503 -3.1484 -2.7184 -2.7172 -2.7105 -2.7095 -0.3399 -0.3352 -0.2805 -0.2783 -0.1943 -0.1919 -0.1486 -0.1464 -0.0248 -0.0214 0.0530 0.0566 4.6423 4.6437 4.7299 4.7315 5.2943 5.2950 5.3473 5.3490 7.0285 7.0305 7.2212 7.2232 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 0.0000 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 0.8251-0.4484 ( 7984 PWs) bands (ev): -22.9146 -22.9146 -22.9135 -22.9135 -17.3857 -17.3857 -17.3811 -17.3811 -14.6653 -14.6653 -14.6610 -14.6610 -12.4460 -12.4459 -12.4296 -12.4295 -11.8771 -11.8770 -11.8598 -11.8596 -10.8342 -10.8341 -10.8091 -10.8090 -8.5791 -8.5790 -8.5587 -8.5586 -7.3491 -7.3489 -7.3461 -7.3460 -6.2184 -6.2183 -6.2076 -6.2076 -3.3912 -3.3905 -3.3815 -3.3810 -3.2298 -3.2285 -3.1405 -3.1390 -2.7858 -2.7851 -2.7674 -2.7663 -0.3851 -0.3815 -0.3109 -0.3063 -0.1408 -0.1366 -0.1255 -0.1200 0.0165 0.0183 0.0528 0.0544 4.6280 4.6291 4.7601 4.7612 5.4038 5.4050 5.4389 5.4400 7.1241 7.1258 7.2169 7.2181 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 0.0000 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 0.8251-0.0984 ( 7983 PWs) bands (ev): -22.9151 -22.9151 -22.9139 -22.9139 -17.3871 -17.3871 -17.3822 -17.3822 -14.6584 -14.6583 -14.6561 -14.6561 -12.4061 -12.4059 -12.3947 -12.3944 -11.9316 -11.9312 -11.9108 -11.9105 -10.8195 -10.8193 -10.7943 -10.7940 -8.5800 -8.5796 -8.5602 -8.5598 -7.3714 -7.3710 -7.3649 -7.3644 -6.1879 -6.1876 -6.1814 -6.1810 -3.4238 -3.4235 -3.4170 -3.4166 -3.2503 -3.2478 -3.1640 -3.1603 -2.7619 -2.7593 -2.7393 -2.7358 -0.3827 -0.3803 -0.3063 -0.3034 -0.1414 -0.1384 -0.1271 -0.1225 0.0167 0.0205 0.0522 0.0557 4.6178 4.6206 4.7367 4.7397 5.5555 5.5600 5.5718 5.5758 6.9619 6.9638 7.0387 7.0409 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 0.0000 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 0.8251 0.2516 ( 7981 PWs) bands (ev): -22.9150 -22.9150 -22.9138 -22.9138 -17.3860 -17.3860 -17.3812 -17.3811 -14.6613 -14.6612 -14.6588 -14.6588 -12.3716 -12.3715 -12.3678 -12.3676 -11.9876 -11.9874 -11.9609 -11.9608 -10.7932 -10.7930 -10.7676 -10.7674 -8.5827 -8.5824 -8.5638 -8.5635 -7.3627 -7.3623 -7.3552 -7.3548 -6.1941 -6.1939 -6.1856 -6.1853 -3.4099 -3.4090 -3.4012 -3.4003 -3.2370 -3.2342 -3.1496 -3.1461 -2.8015 -2.7992 -2.7795 -2.7764 -0.3859 -0.3829 -0.3110 -0.3072 -0.1440 -0.1393 -0.1326 -0.1265 0.0182 0.0203 0.0545 0.0559 4.6277 4.6299 4.7615 4.7639 5.5663 5.5697 5.5948 5.5979 7.0117 7.0141 7.1113 7.1140 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 0.0000 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 0.8251-1.4984 ( 7984 PWs) bands (ev): -22.9144 -22.9144 -22.9133 -22.9133 -17.3836 -17.3836 -17.3790 -17.3790 -14.6711 -14.6711 -14.6667 -14.6667 -12.3885 -12.3882 -12.3835 -12.3831 -11.9784 -11.9779 -11.9515 -11.9510 -10.7829 -10.7826 -10.7569 -10.7567 -8.5842 -8.5841 -8.5660 -8.5659 -7.3345 -7.3344 -7.3290 -7.3289 -6.2192 -6.2191 -6.2076 -6.2075 -3.4066 -3.4052 -3.3959 -3.3950 -3.2220 -3.2204 -3.1346 -3.1332 -2.8009 -2.8000 -2.7815 -2.7804 -0.3896 -0.3862 -0.3172 -0.3133 -0.1559 -0.1529 -0.1372 -0.1328 0.0169 0.0181 0.0535 0.0551 4.6467 4.6478 4.7815 4.7827 5.4481 5.4489 5.5017 5.5029 7.2432 7.2460 7.3080 7.3105 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 0.0000 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 0.8251-1.1484 ( 7956 PWs) bands (ev): -22.9138 -22.9138 -22.9129 -22.9129 -17.3822 -17.3822 -17.3779 -17.3779 -14.6777 -14.6777 -14.6724 -14.6724 -12.4314 -12.4308 -12.4265 -12.4260 -11.9155 -11.9146 -11.8949 -11.8940 -10.8007 -10.8001 -10.7747 -10.7742 -8.5825 -8.5822 -8.5646 -8.5642 -7.3201 -7.3197 -7.3157 -7.3152 -6.2234 -6.2231 -6.2126 -6.2122 -3.4698 -3.4685 -3.4572 -3.4565 -3.2459 -3.2446 -3.1645 -3.1623 -2.6842 -2.6817 -2.6649 -2.6620 -0.3867 -0.3845 -0.3121 -0.3109 -0.1815 -0.1793 -0.1449 -0.1426 0.0122 0.0140 0.0485 0.0495 4.6393 4.6427 4.7450 4.7486 5.3540 5.3585 5.4228 5.4271 7.3421 7.3438 7.3626 7.3643 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 0.0000 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 0.8251-0.7984 ( 7969 PWs) bands (ev): -22.9139 -22.9139 -22.9130 -22.9130 -17.3833 -17.3833 -17.3790 -17.3790 -14.6749 -14.6748 -14.6694 -14.6694 -12.4577 -12.4573 -12.4444 -12.4440 -11.8695 -11.8687 -11.8526 -11.8519 -10.8259 -10.8254 -10.8005 -10.8000 -8.5801 -8.5799 -8.5609 -8.5606 -7.3254 -7.3251 -7.3232 -7.3229 -6.2287 -6.2284 -6.2175 -6.2172 -3.4422 -3.4407 -3.4293 -3.4284 -3.2439 -3.2422 -3.1593 -3.1572 -2.7037 -2.7016 -2.6857 -2.6833 -0.3850 -0.3823 -0.3105 -0.3086 -0.1685 -0.1654 -0.1381 -0.1339 0.0117 0.0157 0.0478 0.0518 4.6345 4.6374 4.7488 4.7516 5.3161 5.3195 5.3843 5.3878 7.3181 7.3199 7.3533 7.3549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9206 ev ! total energy = -211.09656576 Ry Harris-Foulkes estimate = -211.09656576 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -129.00352144 Ry hartree contribution = 82.98920220 Ry xc contribution = -72.07248981 Ry ewald contribution = -93.00975672 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H5C2N2Cl.save init_run : 15.98s CPU 8.51s WALL ( 1 calls) electrons : 317.26s CPU 182.21s WALL ( 1 calls) Called by init_run: wfcinit : 14.16s CPU 7.39s WALL ( 1 calls) potinit : 0.31s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 266.70s CPU 155.22s WALL ( 10 calls) sum_band : 48.11s CPU 25.59s WALL ( 10 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.22s CPU 0.11s WALL ( 11 calls) newd : 2.04s CPU 1.18s WALL ( 11 calls) mix_rho : 0.21s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.29s WALL ( 924 calls) cegterg : 262.86s CPU 153.25s WALL ( 440 calls) Called by sum_band: sum_band:bec : 4.63s CPU 2.40s WALL ( 440 calls) addusdens : 0.88s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 191.78s CPU 107.74s WALL ( 1694 calls) s_psi : 6.75s CPU 3.55s WALL ( 1694 calls) g_psi : 0.14s CPU 0.07s WALL ( 1210 calls) cdiaghg : 57.36s CPU 37.16s WALL ( 1650 calls) cegterg:over : 7.58s CPU 4.50s WALL ( 1210 calls) cegterg:upda : 4.66s CPU 2.62s WALL ( 1210 calls) cegterg:last : 1.28s CPU 0.96s WALL ( 440 calls) cdiaghg:chol : 2.30s CPU 1.48s WALL ( 1650 calls) cdiaghg:inve : 1.38s CPU 0.92s WALL ( 1650 calls) cdiaghg:para : 3.45s CPU 2.34s WALL ( 3300 calls) Called by h_psi: h_psi:vloc : 175.24s CPU 98.71s WALL ( 1694 calls) h_psi:vnl : 16.36s CPU 8.92s WALL ( 1694 calls) add_vuspsi : 8.56s CPU 4.61s WALL ( 1694 calls) General routines calbec : 10.96s CPU 5.90s WALL ( 2134 calls) fft : 0.88s CPU 0.46s WALL ( 325 calls) ffts : 0.14s CPU 0.09s WALL ( 84 calls) fftw : 206.80s CPU 115.42s WALL ( 402616 calls) interpolate : 0.37s CPU 0.20s WALL ( 84 calls) Parallel routines fft_scatter : 152.99s CPU 85.68s WALL ( 403025 calls) PWSCF : 5m43.54s CPU 3m29.79s WALL This run was terminated on: 22:33:57 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=