Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:35 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 135 78 21 10483 4611 672 Max 136 79 22 10487 4655 679 Sum 4863 2829 777 377469 166805 24313 bravais-lattice index = 14 lattice parameter (alat) = 12.0716 a.u. unit-cell volume = 3831.9081 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.071570 celldm(2)= 1.353475 celldm(3)= 1.746243 celldm(4)= 0.211837 celldm(5)= 0.215076 celldm(6)= 0.293540 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.397299 1.293850 0.000000 ) a(3) = ( 0.375575 0.271638 1.683603 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.307067 -0.173535 ) b(2) = ( 0.000000 0.772887 -0.124700 ) b(3) = ( 0.000000 0.000000 0.593964 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1979880), wk = 0.0555556 k( 3) = ( 0.0000000 0.2576290 -0.0415667), wk = 0.0555556 k( 4) = ( 0.0000000 0.2576290 0.1564213), wk = 0.0555556 k( 5) = ( 0.0000000 0.2576290 -0.2395548), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0767668 -0.0433838), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0767668 0.1546043), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0767668 -0.2413718), wk = 0.0555556 k( 9) = ( 0.2500000 0.1808622 -0.0849505), wk = 0.0555556 k( 10) = ( 0.2500000 0.1808622 0.1130376), wk = 0.0555556 k( 11) = ( 0.2500000 0.1808622 -0.2829385), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3343957 -0.0018170), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3343957 0.1961710), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3343957 -0.1998051), wk = 0.0555556 k( 15) = ( -0.5000000 0.1535336 0.0867675), wk = 0.0277778 k( 16) = ( -0.5000000 0.1535336 0.2847556), wk = 0.0555556 k( 17) = ( -0.5000000 0.4111625 0.0452008), wk = 0.0555556 k( 18) = ( -0.5000000 0.4111625 0.2431888), wk = 0.0555556 k( 19) = ( -0.5000000 0.4111625 -0.1527872), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 377469 G-vectors FFT dimensions: ( 72, 96, 125) Smooth grid: 166805 G-vectors FFT dimensions: ( 54, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.07 Mb ( 1170, 172) NL pseudopotentials 6.21 Mb ( 585, 696) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10485) G-vector shells 0.08 Mb ( 10298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.28 Mb ( 1170, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 3.65 Mb ( 696, 2, 172) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.99660, renormalised to 144.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 62.0 secs total energy = -679.29246696 Ry Harris-Foulkes estimate = -681.29204433 Ry estimated scf accuracy < 2.85184041 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 5.4 total cpu time spent up to now is 113.1 secs total energy = -679.84976920 Ry Harris-Foulkes estimate = -681.24156376 Ry estimated scf accuracy < 2.80293502 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.6 total cpu time spent up to now is 149.6 secs total energy = -680.47413076 Ry Harris-Foulkes estimate = -680.50559157 Ry estimated scf accuracy < 0.06695903 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 7.1 total cpu time spent up to now is 202.1 secs total energy = -680.48953603 Ry Harris-Foulkes estimate = -680.49523531 Ry estimated scf accuracy < 0.01325526 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-06, avg # of iterations = 5.4 total cpu time spent up to now is 245.1 secs total energy = -680.49241199 Ry Harris-Foulkes estimate = -680.49272229 Ry estimated scf accuracy < 0.00074646 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.18E-07, avg # of iterations = 4.3 total cpu time spent up to now is 283.9 secs total energy = -680.49261355 Ry Harris-Foulkes estimate = -680.49264233 Ry estimated scf accuracy < 0.00006608 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 3.2 total cpu time spent up to now is 320.4 secs total energy = -680.49262596 Ry Harris-Foulkes estimate = -680.49262890 Ry estimated scf accuracy < 0.00000648 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 360.9 secs total energy = -680.49262784 Ry Harris-Foulkes estimate = -680.49262807 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 400.1 secs total energy = -680.49262799 Ry Harris-Foulkes estimate = -680.49262807 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.3 total cpu time spent up to now is 432.6 secs total energy = -680.49262802 Ry Harris-Foulkes estimate = -680.49262803 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-12, avg # of iterations = 3.1 total cpu time spent up to now is 475.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20815 PWs) bands (ev): -19.2416 -19.2416 -19.2226 -19.2226 -18.1315 -18.1315 -18.1096 -18.1096 -18.0921 -18.0921 -18.0755 -18.0755 -14.0083 -14.0083 -13.9857 -13.9857 -13.9591 -13.9591 -13.9534 -13.9534 -13.8888 -13.8888 -13.7646 -13.7646 -13.3302 -13.3302 -13.3225 -13.3225 -13.2860 -13.2860 -13.2745 -13.2745 -13.2476 -13.2476 -13.2402 -13.2402 -7.5939 -7.5939 -7.5794 -7.5794 -7.5389 -7.5389 -7.5213 -7.5213 -5.7030 -5.7030 -5.6784 -5.6784 -4.7794 -4.7794 -4.5088 -4.5088 -4.3013 -4.3013 -4.2285 -4.2285 -4.2180 -4.2180 -4.1428 -4.1428 -3.6963 -3.6963 -3.6775 -3.6775 -3.6092 -3.6092 -3.5016 -3.5016 -3.2510 -3.2510 -3.2308 -3.2308 -3.2187 -3.2187 -3.1612 -3.1612 -2.0818 -2.0818 -2.0399 -2.0399 -2.0205 -2.0205 -1.8870 -1.8870 -1.8387 -1.8387 -1.8245 -1.8245 -1.6501 -1.6501 -1.5650 -1.5650 -1.5258 -1.5258 -1.4865 -1.4865 -1.4269 -1.4269 -1.3825 -1.3825 -1.3598 -1.3598 -1.2013 -1.2013 -1.1319 -1.1319 -1.0138 -1.0138 -0.9972 -0.9972 -0.8651 -0.8651 -0.7378 -0.7378 -0.7156 -0.7156 -0.6565 -0.6565 -0.6151 -0.6151 -0.6019 -0.6019 -0.5773 -0.5773 -0.5309 -0.5309 -0.5112 -0.5112 -0.4987 -0.4987 -0.4536 -0.4536 -0.3230 -0.3230 -0.2406 -0.2406 -0.1713 -0.1713 -0.1546 -0.1546 -0.0849 -0.0849 0.0049 0.0049 5.8384 5.8384 6.6344 6.6344 6.9946 6.9946 7.1622 7.1622 7.2486 7.2486 7.4864 7.4864 7.5284 7.5284 7.6997 7.6997 7.7733 7.7733 7.8016 7.8016 8.1219 8.1219 8.2162 8.2162 8.5811 8.5811 8.7041 8.7042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1980 ( 20855 PWs) bands (ev): -19.2374 -19.2374 -19.2269 -19.2269 -18.1261 -18.1261 -18.1153 -18.1153 -18.0904 -18.0904 -18.0768 -18.0768 -14.0362 -14.0362 -13.9637 -13.9637 -13.9602 -13.9602 -13.9481 -13.9481 -13.8644 -13.8644 -13.7878 -13.7878 -13.3297 -13.3297 -13.3193 -13.3193 -13.2885 -13.2885 -13.2781 -13.2781 -13.2484 -13.2484 -13.2369 -13.2369 -7.5793 -7.5793 -7.5691 -7.5691 -7.5481 -7.5481 -7.5355 -7.5355 -5.6972 -5.6972 -5.6836 -5.6836 -4.7231 -4.7231 -4.5810 -4.5810 -4.2746 -4.2746 -4.2292 -4.2292 -4.2223 -4.2223 -4.1868 -4.1868 -3.7147 -3.7147 -3.6347 -3.6347 -3.5858 -3.5858 -3.5246 -3.5246 -3.2745 -3.2745 -3.2644 -3.2644 -3.1740 -3.1740 -3.1477 -3.1477 -2.0745 -2.0745 -2.0651 -2.0651 -1.9928 -1.9928 -1.9302 -1.9302 -1.8289 -1.8289 -1.7383 -1.7383 -1.6564 -1.6564 -1.5595 -1.5595 -1.5231 -1.5231 -1.4792 -1.4792 -1.4385 -1.4385 -1.3927 -1.3927 -1.3696 -1.3696 -1.2139 -1.2139 -1.0752 -1.0752 -1.0061 -1.0061 -0.9668 -0.9668 -0.8277 -0.8277 -0.7731 -0.7731 -0.7216 -0.7216 -0.6797 -0.6797 -0.6638 -0.6638 -0.6088 -0.6088 -0.5909 -0.5909 -0.5700 -0.5700 -0.5176 -0.5176 -0.4769 -0.4769 -0.4489 -0.4489 -0.3208 -0.3208 -0.2962 -0.2962 -0.2044 -0.2044 -0.1577 -0.1577 -0.0649 -0.0649 0.0663 0.0663 6.0483 6.0483 6.4451 6.4451 6.9009 6.9009 7.0978 7.0978 7.2886 7.2886 7.4335 7.4335 7.6812 7.6812 7.7936 7.7936 7.8392 7.8392 7.9432 7.9432 8.0622 8.0622 8.1850 8.1850 8.5919 8.5919 8.6342 8.6343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2576-0.0416 ( 20837 PWs) bands (ev): -19.2377 -19.2377 -19.2262 -19.2262 -18.1301 -18.1301 -18.1113 -18.1113 -18.0883 -18.0883 -18.0793 -18.0793 -14.0458 -14.0458 -13.9991 -13.9991 -13.9644 -13.9644 -13.9550 -13.9550 -13.8259 -13.8259 -13.7675 -13.7675 -13.3438 -13.3438 -13.3011 -13.3011 -13.2934 -13.2934 -13.2746 -13.2746 -13.2465 -13.2465 -13.2376 -13.2376 -7.6057 -7.6057 -7.5845 -7.5845 -7.5611 -7.5611 -7.5362 -7.5362 -5.7020 -5.7020 -5.6868 -5.6868 -4.6437 -4.6437 -4.4666 -4.4666 -4.2710 -4.2710 -4.2112 -4.2112 -4.2005 -4.2005 -4.1688 -4.1688 -3.7543 -3.7543 -3.6617 -3.6617 -3.6235 -3.6235 -3.5840 -3.5840 -3.2900 -3.2900 -3.2452 -3.2452 -3.1782 -3.1782 -3.1696 -3.1696 -2.0601 -2.0601 -1.9968 -1.9968 -1.9597 -1.9597 -1.8632 -1.8632 -1.8147 -1.8147 -1.7738 -1.7738 -1.6988 -1.6988 -1.6290 -1.6290 -1.5110 -1.5110 -1.4909 -1.4909 -1.4394 -1.4394 -1.3585 -1.3585 -1.3035 -1.3035 -1.1844 -1.1844 -1.1518 -1.1518 -1.0368 -1.0368 -0.9593 -0.9593 -0.9090 -0.9090 -0.8325 -0.8325 -0.8021 -0.8021 -0.7575 -0.7575 -0.7354 -0.7354 -0.6817 -0.6817 -0.6314 -0.6314 -0.5958 -0.5958 -0.5255 -0.5255 -0.4964 -0.4964 -0.4233 -0.4233 -0.2392 -0.2392 -0.1861 -0.1861 -0.1319 -0.1319 -0.0480 -0.0480 -0.0229 -0.0229 0.0251 0.0251 6.2322 6.2322 6.7941 6.7941 6.9507 6.9507 7.1442 7.1442 7.3309 7.3309 7.4473 7.4473 7.7037 7.7037 7.7382 7.7382 7.7607 7.7607 7.8786 7.8786 8.0384 8.0384 8.1569 8.1569 8.4198 8.4199 8.5672 8.5672 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2576 0.1564 ( 20854 PWs) bands (ev): -19.2374 -19.2374 -19.2266 -19.2266 -18.1273 -18.1273 -18.1166 -18.1166 -18.0878 -18.0878 -18.0773 -18.0773 -14.0417 -14.0417 -14.0234 -14.0234 -13.9508 -13.9508 -13.9417 -13.9417 -13.8209 -13.8209 -13.7798 -13.7798 -13.3470 -13.3470 -13.2993 -13.2993 -13.2862 -13.2862 -13.2745 -13.2745 -13.2519 -13.2519 -13.2379 -13.2379 -7.6101 -7.6101 -7.5828 -7.5828 -7.5636 -7.5636 -7.5294 -7.5294 -5.6994 -5.6994 -5.6873 -5.6873 -4.6142 -4.6142 -4.4972 -4.4972 -4.2823 -4.2823 -4.2141 -4.2141 -4.1887 -4.1887 -4.1698 -4.1698 -3.7805 -3.7805 -3.6944 -3.6944 -3.6275 -3.6275 -3.5223 -3.5223 -3.2935 -3.2935 -3.2491 -3.2491 -3.1961 -3.1961 -3.1611 -3.1611 -2.0381 -2.0381 -1.9624 -1.9624 -1.9231 -1.9231 -1.8633 -1.8633 -1.8381 -1.8381 -1.7844 -1.7844 -1.6828 -1.6828 -1.6593 -1.6593 -1.5203 -1.5203 -1.4895 -1.4895 -1.3953 -1.3953 -1.3892 -1.3892 -1.3133 -1.3133 -1.2485 -1.2485 -1.1196 -1.1196 -1.0698 -1.0698 -0.9722 -0.9722 -0.8746 -0.8746 -0.8157 -0.8157 -0.7835 -0.7835 -0.7601 -0.7601 -0.7170 -0.7170 -0.6921 -0.6921 -0.6516 -0.6516 -0.6013 -0.6013 -0.5242 -0.5242 -0.4675 -0.4675 -0.3179 -0.3179 -0.2977 -0.2977 -0.2384 -0.2384 -0.1467 -0.1467 -0.0632 -0.0632 -0.0320 -0.0320 0.0428 0.0428 6.3554 6.3554 6.6968 6.6968 7.0374 7.0374 7.0672 7.0672 7.2293 7.2293 7.4341 7.4341 7.5935 7.5935 7.6649 7.6649 7.8483 7.8483 7.9284 7.9284 8.0521 8.0521 8.1379 8.1379 8.4617 8.4617 8.6102 8.6103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2576-0.2396 ( 20865 PWs) bands (ev): -19.2325 -19.2325 -19.2315 -19.2315 -18.1254 -18.1254 -18.1173 -18.1173 -18.0870 -18.0870 -18.0793 -18.0793 -14.0562 -14.0562 -14.0047 -14.0047 -13.9501 -13.9501 -13.9463 -13.9463 -13.8124 -13.8124 -13.7887 -13.7887 -13.3446 -13.3446 -13.2983 -13.2983 -13.2905 -13.2905 -13.2782 -13.2782 -13.2491 -13.2491 -13.2360 -13.2360 -7.5983 -7.5983 -7.5958 -7.5958 -7.5562 -7.5562 -7.5355 -7.5355 -5.6954 -5.6954 -5.6922 -5.6922 -4.5901 -4.5901 -4.5244 -4.5244 -4.2481 -4.2481 -4.2333 -4.2333 -4.2032 -4.2032 -4.1814 -4.1814 -3.7878 -3.7878 -3.6854 -3.6854 -3.6090 -3.6090 -3.5259 -3.5259 -3.2965 -3.2965 -3.2661 -3.2661 -3.1777 -3.1777 -3.1569 -3.1569 -2.0561 -2.0561 -1.9781 -1.9781 -1.9233 -1.9233 -1.9008 -1.9008 -1.7899 -1.7899 -1.7663 -1.7663 -1.6996 -1.6996 -1.6382 -1.6382 -1.5107 -1.5107 -1.4601 -1.4601 -1.4286 -1.4286 -1.3651 -1.3651 -1.3453 -1.3453 -1.2065 -1.2065 -1.1077 -1.1077 -1.0800 -1.0800 -0.9513 -0.9513 -0.8611 -0.8611 -0.8332 -0.8332 -0.8058 -0.8058 -0.7768 -0.7768 -0.7095 -0.7095 -0.6874 -0.6874 -0.6599 -0.6599 -0.6284 -0.6284 -0.5341 -0.5341 -0.4466 -0.4466 -0.4071 -0.4071 -0.3315 -0.3315 -0.1829 -0.1829 -0.1029 -0.1029 -0.0778 -0.0778 -0.0254 -0.0254 0.0605 0.0605 6.4197 6.4197 6.6465 6.6465 6.9377 6.9377 7.1376 7.1376 7.2409 7.2409 7.4265 7.4265 7.6647 7.6647 7.7272 7.7272 7.8620 7.8620 7.9862 7.9862 8.0293 8.0293 8.1224 8.1224 8.4076 8.4076 8.6304 8.6318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0768-0.0434 ( 20846 PWs) bands (ev): -19.2410 -19.2410 -19.2222 -19.2222 -18.1312 -18.1312 -18.1095 -18.1095 -18.0920 -18.0920 -18.0754 -18.0754 -13.9937 -13.9937 -13.9613 -13.9613 -13.9595 -13.9595 -13.9369 -13.9369 -13.8415 -13.8415 -13.7473 -13.7473 -13.3927 -13.3927 -13.3399 -13.3399 -13.3113 -13.3113 -13.2934 -13.2934 -13.2725 -13.2725 -13.2555 -13.2555 -7.5802 -7.5802 -7.5726 -7.5726 -7.5313 -7.5313 -7.5132 -7.5132 -5.7036 -5.7036 -5.6796 -5.6796 -4.6091 -4.6091 -4.4709 -4.4709 -4.2979 -4.2979 -4.2153 -4.2153 -4.1969 -4.1969 -4.1426 -4.1426 -3.6911 -3.6911 -3.6285 -3.6285 -3.5582 -3.5582 -3.4984 -3.4984 -3.3399 -3.3399 -3.2446 -3.2446 -3.1572 -3.1572 -3.1438 -3.1438 -2.0981 -2.0981 -2.0685 -2.0685 -1.9764 -1.9764 -1.9295 -1.9295 -1.8360 -1.8360 -1.8038 -1.8038 -1.7019 -1.7019 -1.6727 -1.6727 -1.5366 -1.5366 -1.5118 -1.5118 -1.4554 -1.4554 -1.3985 -1.3985 -1.3812 -1.3812 -1.2265 -1.2265 -1.0873 -1.0873 -1.0374 -1.0374 -1.0030 -1.0030 -0.8960 -0.8960 -0.7953 -0.7953 -0.7505 -0.7505 -0.7285 -0.7285 -0.6743 -0.6743 -0.6137 -0.6137 -0.5960 -0.5960 -0.5520 -0.5520 -0.5286 -0.5286 -0.4188 -0.4188 -0.3782 -0.3782 -0.3080 -0.3080 -0.2780 -0.2780 -0.2346 -0.2346 -0.1298 -0.1298 -0.0497 -0.0497 -0.0104 -0.0104 6.3035 6.3035 6.6877 6.6877 6.9569 6.9569 7.0180 7.0180 7.2772 7.2772 7.3972 7.3972 7.5178 7.5178 7.6270 7.6270 7.7666 7.7666 8.0121 8.0121 8.1061 8.1061 8.1962 8.1962 8.3134 8.3134 8.5498 8.5498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0768 0.1546 ( 20860 PWs) bands (ev): -19.2369 -19.2369 -19.2264 -19.2264 -18.1259 -18.1259 -18.1151 -18.1151 -18.0903 -18.0903 -18.0767 -18.0767 -14.0040 -14.0040 -13.9699 -13.9699 -13.9493 -13.9493 -13.9293 -13.9293 -13.8263 -13.8263 -13.7614 -13.7614 -13.3869 -13.3869 -13.3488 -13.3488 -13.3163 -13.3163 -13.2920 -13.2920 -13.2662 -13.2662 -13.2552 -13.2552 -7.5745 -7.5745 -7.5581 -7.5581 -7.5373 -7.5373 -7.5267 -7.5267 -5.6981 -5.6981 -5.6843 -5.6843 -4.6135 -4.6135 -4.4613 -4.4613 -4.2775 -4.2775 -4.2163 -4.2163 -4.1998 -4.1998 -4.1853 -4.1853 -3.6988 -3.6988 -3.6137 -3.6137 -3.5496 -3.5496 -3.5098 -3.5098 -3.3398 -3.3398 -3.2277 -3.2277 -3.1701 -3.1701 -3.1365 -3.1365 -2.0742 -2.0742 -2.0438 -2.0438 -1.9660 -1.9660 -1.9449 -1.9449 -1.8314 -1.8314 -1.7936 -1.7936 -1.7095 -1.7095 -1.6968 -1.6968 -1.5672 -1.5672 -1.5085 -1.5085 -1.4674 -1.4674 -1.3938 -1.3938 -1.3692 -1.3692 -1.1555 -1.1555 -1.1310 -1.1310 -1.0616 -1.0616 -0.9656 -0.9656 -0.8653 -0.8653 -0.8178 -0.8178 -0.7401 -0.7401 -0.7216 -0.7216 -0.6769 -0.6769 -0.6470 -0.6470 -0.6247 -0.6247 -0.5824 -0.5824 -0.5307 -0.5307 -0.4485 -0.4485 -0.4038 -0.4038 -0.3291 -0.3291 -0.2907 -0.2907 -0.1448 -0.1448 -0.1130 -0.1130 -0.0484 -0.0484 -0.0011 -0.0011 6.3572 6.3572 6.6590 6.6590 6.9280 6.9280 7.1103 7.1103 7.2055 7.2055 7.4115 7.4115 7.5419 7.5419 7.7319 7.7319 7.7964 7.7964 7.9197 7.9197 8.1093 8.1094 8.1483 8.1483 8.2812 8.2812 8.5371 8.5372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0768-0.2414 ( 20860 PWs) bands (ev): -19.2368 -19.2368 -19.2265 -19.2265 -18.1258 -18.1258 -18.1152 -18.1152 -18.0903 -18.0903 -18.0767 -18.0767 -14.0098 -14.0098 -13.9698 -13.9698 -13.9488 -13.9488 -13.9236 -13.9236 -13.8155 -13.8155 -13.7729 -13.7729 -13.3964 -13.3964 -13.3316 -13.3316 -13.3174 -13.3174 -13.2865 -13.2865 -13.2752 -13.2752 -13.2582 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8.0015 8.0015 8.0982 8.0982 8.2177 8.2177 8.3372 8.3372 8.5314 8.5315 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1809-0.0850 ( 20857 PWs) bands (ev): -19.2372 -19.2372 -19.2258 -19.2258 -18.1299 -18.1299 -18.1112 -18.1112 -18.0882 -18.0882 -18.0792 -18.0792 -14.0301 -14.0301 -13.9736 -13.9736 -13.9448 -13.9448 -13.9383 -13.9383 -13.8021 -13.8021 -13.7430 -13.7430 -13.3772 -13.3772 -13.3433 -13.3433 -13.3310 -13.3310 -13.2938 -13.2938 -13.2689 -13.2689 -13.2570 -13.2570 -7.5809 -7.5809 -7.5749 -7.5749 -7.5368 -7.5368 -7.5246 -7.5246 -5.7028 -5.7028 -5.6878 -5.6878 -4.5954 -4.5954 -4.4557 -4.4557 -4.2727 -4.2727 -4.1869 -4.1869 -4.1730 -4.1730 -4.1417 -4.1417 -3.7042 -3.7042 -3.5729 -3.5729 -3.5558 -3.5558 -3.5198 -3.5198 -3.3693 -3.3693 -3.2574 -3.2574 -3.2070 -3.2070 -3.1748 -3.1748 -2.0611 -2.0611 -2.0299 -2.0299 -2.0115 -2.0115 -1.9243 -1.9243 -1.8414 -1.8414 -1.7797 -1.7797 -1.7365 -1.7365 -1.7003 -1.7003 -1.5761 -1.5761 -1.5133 -1.5133 -1.3932 -1.3932 -1.3795 -1.3795 -1.3060 -1.3060 -1.1622 -1.1622 -1.1159 -1.1159 -1.0461 -1.0461 -0.9275 -0.9275 -0.9091 -0.9091 -0.8650 -0.8650 -0.8266 -0.8266 -0.7376 -0.7376 -0.7254 -0.7254 -0.7134 -0.7134 -0.6687 -0.6687 -0.5658 -0.5658 -0.4872 -0.4872 -0.4562 -0.4562 -0.3778 -0.3778 -0.2958 -0.2958 -0.2363 -0.2363 -0.1728 -0.1728 -0.1026 -0.1026 -0.0495 -0.0495 0.0167 0.0167 6.3656 6.3656 6.7100 6.7100 7.0212 7.0212 7.1638 7.1638 7.3363 7.3363 7.3828 7.3828 7.5821 7.5821 7.7048 7.7048 7.9013 7.9013 7.9792 7.9792 8.0822 8.0822 8.1460 8.1461 8.3461 8.3461 8.4444 8.4444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1809 0.1130 ( 20839 PWs) bands (ev): -19.2370 -19.2370 -19.2260 -19.2260 -18.1271 -18.1271 -18.1164 -18.1164 -18.0877 -18.0877 -18.0773 -18.0773 -14.0253 -14.0253 -13.9846 -13.9846 -13.9418 -13.9418 -13.9358 -13.9358 -13.7993 -13.7993 -13.7447 -13.7447 -13.3758 -13.3758 -13.3408 -13.3408 -13.3341 -13.3341 -13.3014 -13.3014 -13.2657 -13.2657 -13.2536 -13.2536 -7.5775 -7.5775 -7.5687 -7.5687 -7.5437 -7.5437 -7.5275 -7.5275 -5.7007 -5.7007 -5.6874 -5.6874 -4.6094 -4.6094 -4.4415 -4.4415 -4.2741 -4.2741 -4.1877 -4.1877 -4.1722 -4.1722 -4.1398 -4.1398 -3.6625 -3.6625 -3.6160 -3.6160 -3.5560 -3.5560 -3.5285 -3.5285 -3.3672 -3.3672 -3.2520 -3.2520 -3.2271 -3.2271 -3.1731 -3.1731 -2.0559 -2.0559 -1.9950 -1.9950 -1.9714 -1.9714 -1.8985 -1.8985 -1.8306 -1.8306 -1.7988 -1.7988 -1.7468 -1.7468 -1.6463 -1.6463 -1.6238 -1.6238 -1.5640 -1.5640 -1.4579 -1.4579 -1.3568 -1.3568 -1.3024 -1.3024 -1.2012 -1.2012 -1.0974 -1.0974 -1.0489 -1.0489 -0.9779 -0.9779 -0.9371 -0.9371 -0.8790 -0.8790 -0.7989 -0.7989 -0.7305 -0.7305 -0.7117 -0.7117 -0.6832 -0.6832 -0.6013 -0.6013 -0.5851 -0.5851 -0.4889 -0.4889 -0.4490 -0.4490 -0.3311 -0.3311 -0.2804 -0.2804 -0.2577 -0.2577 -0.1721 -0.1721 -0.0945 -0.0945 -0.0693 -0.0693 -0.0143 -0.0143 6.3601 6.3601 6.7039 6.7039 7.0474 7.0474 7.1875 7.1875 7.2823 7.2823 7.4408 7.4408 7.5438 7.5438 7.7692 7.7692 7.8023 7.8023 7.8723 7.8723 8.1026 8.1026 8.2266 8.2266 8.3127 8.3127 8.4948 8.4948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1809-0.2829 ( 20854 PWs) bands (ev): -19.2319 -19.2319 -19.2312 -19.2312 -18.1252 -18.1252 -18.1172 -18.1172 -18.0869 -18.0869 -18.0792 -18.0792 -14.0380 -14.0380 -13.9719 -13.9719 -13.9433 -13.9433 -13.9308 -13.9308 -13.7915 -13.7915 -13.7561 -13.7561 -13.3849 -13.3849 -13.3439 -13.3439 -13.3163 -13.3163 -13.2906 -13.2906 -13.2785 -13.2785 -13.2573 -13.2573 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7.9959 8.0524 8.0524 8.1252 8.1252 8.3472 8.3472 8.4809 8.4810 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3344-0.0018 ( 20837 PWs) bands (ev): -19.2371 -19.2371 -19.2259 -19.2259 -18.1298 -18.1298 -18.1113 -18.1113 -18.0883 -18.0883 -18.0792 -18.0792 -14.0326 -14.0326 -13.9834 -13.9834 -13.9429 -13.9429 -13.9377 -13.9377 -13.7847 -13.7847 -13.7509 -13.7509 -13.4073 -13.4073 -13.3502 -13.3502 -13.2956 -13.2956 -13.2831 -13.2831 -13.2770 -13.2770 -13.2547 -13.2547 -7.6003 -7.6003 -7.5722 -7.5722 -7.5478 -7.5478 -7.5225 -7.5225 -5.7024 -5.7024 -5.6882 -5.6882 -4.4692 -4.4692 -4.4445 -4.4445 -4.2671 -4.2671 -4.1965 -4.1965 -4.1894 -4.1894 -4.1660 -4.1660 -3.7388 -3.7388 -3.6594 -3.6594 -3.5754 -3.5754 -3.4987 -3.4987 -3.3517 -3.3517 -3.2219 -3.2219 -3.1877 -3.1877 -3.1682 -3.1682 -2.0629 -2.0629 -2.0299 -2.0299 -1.9781 -1.9781 -1.8685 -1.8685 -1.8577 -1.8577 -1.8094 -1.8094 -1.7343 -1.7343 -1.6582 -1.6582 -1.5759 -1.5759 -1.5074 -1.5074 -1.4333 -1.4333 -1.3547 -1.3547 -1.3082 -1.3082 -1.2029 -1.2029 -1.1742 -1.1742 -1.0511 -1.0511 -0.9826 -0.9826 -0.9138 -0.9138 -0.8737 -0.8737 -0.8505 -0.8505 -0.7498 -0.7498 -0.7316 -0.7316 -0.7177 -0.7177 -0.6682 -0.6682 -0.5672 -0.5672 -0.5101 -0.5101 -0.4846 -0.4846 -0.4535 -0.4535 -0.2526 -0.2526 -0.2352 -0.2352 -0.1312 -0.1312 -0.0625 -0.0625 0.0078 0.0078 0.0625 0.0625 6.7425 6.7425 6.7902 6.7902 6.9553 6.9553 7.1848 7.1848 7.3779 7.3779 7.4114 7.4114 7.5282 7.5282 7.6018 7.6018 7.7881 7.7881 7.8860 7.8860 7.9335 7.9335 8.1103 8.1103 8.2657 8.2657 8.5201 8.5201 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3344 0.1962 ( 20849 PWs) bands (ev): 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-0.6979 -0.6979 -0.6205 -0.6205 -0.5893 -0.5893 -0.5512 -0.5512 -0.4863 -0.4863 -0.4269 -0.4269 -0.3119 -0.3119 -0.1877 -0.1877 -0.0852 -0.0852 -0.0571 -0.0571 -0.0128 -0.0128 0.0525 0.0525 6.7263 6.7263 6.7896 6.7896 6.9855 6.9855 7.1608 7.1608 7.3688 7.3688 7.4681 7.4681 7.5894 7.5894 7.6238 7.6238 7.7945 7.7945 7.8504 7.8504 7.9460 7.9460 8.0093 8.0093 8.3041 8.3041 8.4286 8.4286 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 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8.1280 8.1280 8.3103 8.3103 8.4998 8.4998 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 1.0000 1.0000 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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-0.6092 -0.6092 -0.5276 -0.5276 -0.4282 -0.4282 -0.3898 -0.3898 -0.2943 -0.2943 -0.2308 -0.2308 -0.1505 -0.1505 -0.1271 -0.1271 -0.0629 -0.0629 -0.0515 -0.0515 6.8044 6.8044 6.8803 6.8803 7.0558 7.0558 7.1370 7.1370 7.2905 7.2905 7.3966 7.3966 7.4580 7.4580 7.5312 7.5312 7.6537 7.6537 7.8417 7.8417 7.9213 7.9213 8.1179 8.1179 8.1596 8.1596 8.4242 8.4242 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 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8.2035 8.4784 8.4785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4112 0.2432 ( 20855 PWs) bands (ev): -19.2363 -19.2363 -19.2257 -19.2257 -18.1269 -18.1269 -18.1164 -18.1164 -18.0877 -18.0877 -18.0771 -18.0771 -14.0110 -14.0110 -13.9534 -13.9534 -13.9374 -13.9374 -13.9113 -13.9113 -13.7558 -13.7558 -13.7264 -13.7264 -13.4284 -13.4284 -13.3867 -13.3867 -13.3480 -13.3480 -13.3242 -13.3242 -13.2929 -13.2929 -13.2727 -13.2727 -7.5664 -7.5664 -7.5605 -7.5605 -7.5328 -7.5328 -7.5130 -7.5130 -5.7012 -5.7012 -5.6887 -5.6887 -4.4487 -4.4487 -4.4133 -4.4133 -4.2696 -4.2696 -4.1908 -4.1908 -4.1511 -4.1511 -4.1248 -4.1248 -3.6108 -3.6108 -3.5791 -3.5791 -3.5012 -3.5012 -3.4758 -3.4758 -3.3649 -3.3649 -3.3251 -3.3251 -3.2280 -3.2280 -3.1696 -3.1696 -2.1020 -2.1020 -1.9942 -1.9942 -1.9848 -1.9848 -1.9259 -1.9259 -1.8800 -1.8800 -1.8032 -1.8032 -1.7513 -1.7513 -1.6992 -1.6992 -1.6331 -1.6331 -1.6101 -1.6101 -1.5387 -1.5387 -1.4560 -1.4560 -1.2476 -1.2476 -1.1922 -1.1922 -1.1403 -1.1403 -1.0498 -1.0498 -0.9890 -0.9890 -0.9194 -0.9194 -0.8933 -0.8933 -0.8620 -0.8620 -0.8074 -0.8074 -0.7396 -0.7396 -0.6610 -0.6610 -0.6011 -0.6011 -0.5542 -0.5542 -0.4443 -0.4443 -0.4217 -0.4217 -0.3304 -0.3304 -0.2791 -0.2791 -0.1937 -0.1937 -0.1708 -0.1708 -0.1457 -0.1457 -0.0946 -0.0946 -0.0584 -0.0584 6.6821 6.6821 6.7913 6.7913 7.1650 7.1650 7.2693 7.2693 7.3327 7.3327 7.3968 7.3968 7.4894 7.4894 7.6866 7.6866 7.7872 7.7872 7.8273 7.8273 8.0048 8.0048 8.0626 8.0626 8.2005 8.2005 8.4407 8.4408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4112-0.1528 ( 20846 PWs) bands (ev): -19.2315 -19.2315 -19.2306 -19.2306 -18.1251 -18.1251 -18.1170 -18.1170 -18.0868 -18.0868 -18.0791 -18.0791 -14.0143 -14.0143 -13.9523 -13.9523 -13.9386 -13.9386 -13.9067 -13.9067 -13.7436 -13.7436 -13.7399 -13.7399 -13.4298 -13.4298 -13.3829 -13.3829 -13.3508 -13.3508 -13.3248 -13.3248 -13.2934 -13.2934 -13.2712 -13.2712 -7.5672 -7.5672 -7.5581 -7.5581 -7.5350 -7.5350 -7.5119 -7.5119 -5.6961 -5.6961 -5.6946 -5.6946 -4.4431 -4.4431 -4.4079 -4.4079 -4.2393 -4.2393 -4.2337 -4.2337 -4.1537 -4.1537 -4.1328 -4.1328 -3.6390 -3.6390 -3.5912 -3.5912 -3.4873 -3.4873 -3.4515 -3.4515 -3.3489 -3.3489 -3.2927 -3.2927 -3.2462 -3.2462 -3.1754 -3.1754 -2.0888 -2.0888 -2.0222 -2.0222 -1.9885 -1.9885 -1.9388 -1.9388 -1.8490 -1.8490 -1.8136 -1.8136 -1.7786 -1.7786 -1.7141 -1.7141 -1.6645 -1.6645 -1.5498 -1.5498 -1.5106 -1.5106 -1.4589 -1.4589 -1.2857 -1.2857 -1.1316 -1.1316 -1.0909 -1.0909 -1.0680 -1.0680 -1.0302 -1.0302 -0.9055 -0.9055 -0.8674 -0.8674 -0.8259 -0.8259 -0.8019 -0.8019 -0.7743 -0.7743 -0.7099 -0.7099 -0.6523 -0.6523 -0.5168 -0.5168 -0.4582 -0.4582 -0.4053 -0.4053 -0.3806 -0.3806 -0.3236 -0.3236 -0.2033 -0.2033 -0.1668 -0.1668 -0.1143 -0.1143 -0.0563 -0.0563 -0.0391 -0.0391 6.7167 6.7167 6.7709 6.7709 7.1413 7.1413 7.2422 7.2422 7.3216 7.3216 7.4826 7.4826 7.5868 7.5868 7.6432 7.6432 7.7985 7.7985 7.8375 7.8375 7.9884 7.9884 8.0451 8.0451 8.1967 8.1967 8.4381 8.4381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.7314 ev ! total energy = -680.49262802 Ry Harris-Foulkes estimate = -680.49262803 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -318.76148219 Ry hartree contribution = 216.34363116 Ry xc contribution = -213.46851846 Ry ewald contribution = -364.60625852 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SiCl2O.save init_run : 21.60s CPU 14.27s WALL ( 1 calls) electrons : 602.66s CPU 459.23s WALL ( 1 calls) Called by init_run: wfcinit : 17.64s CPU 11.42s WALL ( 1 calls) potinit : 0.57s CPU 0.53s WALL ( 1 calls) Called by electrons: c_bands : 467.00s CPU 386.60s WALL ( 11 calls) sum_band : 120.24s CPU 63.13s WALL ( 11 calls) v_of_rho : 0.63s CPU 0.33s WALL ( 12 calls) v_h : 0.05s CPU 0.02s WALL ( 12 calls) v_xc : 0.58s CPU 0.30s WALL ( 12 calls) newd : 15.00s CPU 9.17s WALL ( 12 calls) mix_rho : 0.46s CPU 0.24s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.37s CPU 1.80s WALL ( 437 calls) cegterg : 419.96s CPU 362.07s WALL ( 209 calls) Called by sum_band: sum_band:bec : 15.94s CPU 8.08s WALL ( 209 calls) addusdens : 8.52s CPU 5.71s WALL ( 11 calls) Called by *egterg: h_psi : 264.12s CPU 203.25s WALL ( 1091 calls) s_psi : 39.96s CPU 39.84s WALL ( 1091 calls) g_psi : 0.56s CPU 0.58s WALL ( 863 calls) cdiaghg : 67.92s CPU 68.98s WALL ( 1072 calls) cegterg:over : 21.81s CPU 21.80s WALL ( 863 calls) cegterg:upda : 18.82s CPU 19.35s WALL ( 863 calls) cegterg:last : 6.32s CPU 6.29s WALL ( 209 calls) cdiaghg:chol : 4.40s CPU 4.56s WALL ( 1072 calls) cdiaghg:inve : 3.37s CPU 3.42s WALL ( 1072 calls) cdiaghg:para : 6.51s CPU 6.51s WALL ( 2144 calls) Called by h_psi: h_psi:vloc : 193.89s CPU 132.86s WALL ( 1091 calls) h_psi:vnl : 68.33s CPU 68.93s WALL ( 1091 calls) add_vuspsi : 34.26s CPU 35.31s WALL ( 1091 calls) General routines calbec : 65.24s CPU 49.48s WALL ( 1300 calls) fft : 1.70s CPU 0.91s WALL ( 356 calls) ffts : 0.26s CPU 0.13s WALL ( 92 calls) fftw : 231.61s CPU 148.33s WALL ( 505084 calls) interpolate : 0.60s CPU 0.31s WALL ( 92 calls) Parallel routines fft_scatter : 74.89s CPU 55.31s WALL ( 505532 calls) PWSCF : 10m35.93s CPU 8m10.01s WALL This run was terminated on: 0:36:45 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=