Program PWSCF v.5.4.0 starts on 20Mar2017 at 18:28:39 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized 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 51 24 6 3616 1162 168 Max 52 25 7 3626 1187 178 Sum 3721 1757 489 260689 84437 12521 bravais-lattice index = 14 lattice parameter (alat) = 10.8962 a.u. unit-cell volume = 1767.0105 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 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)= 10.896160 celldm(2)= 0.928894 celldm(3)= 1.500000 celldm(4)= 0.197486 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 0.928894 0.000000 ) a(3) = ( 0.000000 0.296229 1.470458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.076550 -0.216875 ) b(3) = ( 0.000000 0.000000 0.680060 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) Au 11.00 196.96660 Au( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2266867), wk = 0.0333333 k( 3) = ( 0.0000000 0.2153099 -0.0433750), wk = 0.0333333 k( 4) = ( 0.0000000 0.2153099 0.1833117), wk = 0.0333333 k( 5) = ( 0.0000000 0.2153099 -0.2700617), wk = 0.0333333 k( 6) = ( 0.0000000 0.4306199 -0.0867500), wk = 0.0333333 k( 7) = ( 0.0000000 0.4306199 0.1399367), wk = 0.0333333 k( 8) = ( 0.0000000 0.4306199 -0.3134367), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2266867), wk = 0.0666667 k( 11) = ( 0.2500000 0.2153099 -0.0433750), wk = 0.0666667 k( 12) = ( 0.2500000 0.2153099 0.1833117), wk = 0.0666667 k( 13) = ( 0.2500000 0.2153099 -0.2700617), wk = 0.0666667 k( 14) = ( 0.2500000 0.4306199 -0.0867500), wk = 0.0666667 k( 15) = ( 0.2500000 0.4306199 0.1399367), wk = 0.0666667 k( 16) = ( 0.2500000 0.4306199 -0.3134367), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2266867), wk = 0.0333333 k( 19) = ( -0.5000000 0.2153099 -0.0433750), wk = 0.0333333 k( 20) = ( -0.5000000 0.2153099 0.1833117), wk = 0.0333333 k( 21) = ( -0.5000000 0.2153099 -0.2700617), wk = 0.0333333 k( 22) = ( -0.5000000 0.4306199 -0.0867500), wk = 0.0333333 k( 23) = ( -0.5000000 0.4306199 0.1399367), wk = 0.0333333 k( 24) = ( -0.5000000 0.4306199 -0.3134367), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 260689 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 84437 G-vectors FFT dimensions: ( 50, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 310, 144) NL pseudopotentials 0.62 Mb ( 155, 264) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3623) G-vector shells 0.03 Mb ( 3541) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.72 Mb ( 310, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.16 Mb ( 264, 2, 144) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 119.99974, renormalised to 120.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 25.7 secs total energy = -811.24870184 Ry Harris-Foulkes estimate = -814.55737886 Ry estimated scf accuracy < 4.13485535 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 3.2 total cpu time spent up to now is 45.7 secs total energy = -811.30334723 Ry Harris-Foulkes estimate = -815.62529028 Ry estimated scf accuracy < 10.16862409 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 2.7 total cpu time spent up to now is 63.2 secs total energy = -813.32400600 Ry Harris-Foulkes estimate = -813.64207734 Ry estimated scf accuracy < 0.85047035 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 2.0 negative rho (up, down): 1.919E-03 0.000E+00 total cpu time spent up to now is 77.4 secs total energy = -813.44565344 Ry Harris-Foulkes estimate = -813.46519085 Ry estimated scf accuracy < 0.04481112 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-05, avg # of iterations = 4.8 negative rho (up, down): 2.435E-03 0.000E+00 total cpu time spent up to now is 99.9 secs total energy = -813.45225725 Ry Harris-Foulkes estimate = -813.46428547 Ry estimated scf accuracy < 0.02647146 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 2.3 negative rho (up, down): 1.437E-03 0.000E+00 total cpu time spent up to now is 115.4 secs total energy = -813.45776205 Ry Harris-Foulkes estimate = -813.45935054 Ry estimated scf accuracy < 0.00370772 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-06, avg # of iterations = 2.4 negative rho (up, down): 1.030E-03 0.000E+00 total cpu time spent up to now is 131.6 secs total energy = -813.45848993 Ry Harris-Foulkes estimate = -813.45860816 Ry estimated scf accuracy < 0.00025229 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.0 negative rho (up, down): 1.001E-03 0.000E+00 total cpu time spent up to now is 148.5 secs total energy = -813.45853950 Ry Harris-Foulkes estimate = -813.45859356 Ry estimated scf accuracy < 0.00011692 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.0 negative rho (up, down): 1.034E-03 0.000E+00 total cpu time spent up to now is 163.7 secs total energy = -813.45856619 Ry Harris-Foulkes estimate = -813.45857049 Ry estimated scf accuracy < 0.00001009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-09, avg # of iterations = 2.0 negative rho (up, down): 1.049E-03 0.000E+00 total cpu time spent up to now is 179.5 secs total energy = -813.45856806 Ry Harris-Foulkes estimate = -813.45856948 Ry estimated scf accuracy < 0.00000356 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 2.0 negative rho (up, down): 1.078E-03 0.000E+00 total cpu time spent up to now is 194.5 secs total energy = -813.45856868 Ry Harris-Foulkes estimate = -813.45856881 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.2 negative rho (up, down): 1.079E-03 0.000E+00 total cpu time spent up to now is 211.6 secs total energy = -813.45856874 Ry Harris-Foulkes estimate = -813.45856877 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-11, avg # of iterations = 2.0 negative rho (up, down): 1.083E-03 0.000E+00 total cpu time spent up to now is 228.7 secs total energy = -813.45856875 Ry Harris-Foulkes estimate = -813.45856876 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 2.0 negative rho (up, down): 1.084E-03 0.000E+00 total cpu time spent up to now is 245.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10571 PWs) bands (ev): -22.5153 -22.5153 -22.4580 -22.4580 -21.2338 -21.2338 -21.1643 -21.1643 -20.8384 -20.8384 -20.8067 -20.8067 -20.6284 -20.6284 -20.5883 -20.5883 -20.5010 -20.5010 -20.3490 -20.3490 -20.0969 -20.0969 -20.0864 -20.0864 -13.2871 -13.2871 -13.2677 -13.2677 -5.9124 -5.9124 -5.8821 -5.8821 -5.5730 -5.5730 -5.5503 -5.5503 -5.1023 -5.1023 -4.9069 -4.9069 -4.4695 -4.4695 -4.3538 -4.3538 -4.2449 -4.2449 -4.1769 -4.1769 -3.6454 -3.6454 -3.5673 -3.5673 -3.3984 -3.3984 -3.1544 -3.1544 -2.8597 -2.8597 -2.7187 -2.7187 -2.6214 -2.6214 -2.5169 -2.5169 -2.4619 -2.4619 -2.2905 -2.2905 -1.9014 -1.9014 -1.8289 -1.8289 -1.7092 -1.7092 -1.6001 -1.6001 -1.5713 -1.5713 -1.3904 -1.3904 -1.2757 -1.2757 -1.1856 -1.1856 -1.1001 -1.1001 -1.0484 -1.0484 -0.8802 -0.8802 -0.8540 -0.8540 -0.6003 -0.6003 -0.5822 -0.5822 -0.5086 -0.5086 -0.4800 -0.4800 -0.3732 -0.3732 -0.2197 -0.2197 0.2888 0.2888 0.3776 0.3776 0.6014 0.6014 0.8631 0.8631 0.9082 0.9082 1.0758 1.0758 1.3198 1.3198 1.3639 1.3639 3.6097 3.6097 3.7235 3.7235 4.1972 4.1972 4.3593 4.3593 5.4947 5.4947 5.7067 5.7067 6.8313 6.8313 8.6937 8.6937 10.5428 10.5428 10.7007 10.7007 11.0213 11.0213 11.7967 11.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2267 ( 10560 PWs) bands (ev): -22.5122 -22.5122 -22.4610 -22.4610 -21.2389 -21.2388 -21.1600 -21.1598 -20.8421 -20.8406 -20.8061 -20.8053 -20.6372 -20.6366 -20.5778 -20.5768 -20.4938 -20.4926 -20.3575 -20.3570 -20.1032 -20.1031 -20.0799 -20.0796 -13.2843 -13.2842 -13.2705 -13.2704 -5.9318 -5.9221 -5.8782 -5.8659 -5.5809 -5.5760 -5.5506 -5.5416 -5.0797 -5.0397 -4.9839 -4.9351 -4.5368 -4.5176 -4.3493 -4.3417 -4.2487 -4.2353 -4.2014 -4.1894 -3.6101 -3.6066 -3.4864 -3.4385 -3.3628 -3.2836 -3.1805 -3.1307 -2.9487 -2.9374 -2.7271 -2.7105 -2.6493 -2.6153 -2.5198 -2.4995 -2.4413 -2.4229 -2.2874 -2.2597 -1.9426 -1.9188 -1.8384 -1.8334 -1.7574 -1.7410 -1.6830 -1.6516 -1.5562 -1.5486 -1.3832 -1.3735 -1.3334 -1.3283 -1.1988 -1.1918 -1.0731 -1.0642 -1.0155 -1.0102 -0.9167 -0.9063 -0.7957 -0.7861 -0.5954 -0.5849 -0.5709 -0.5624 -0.5564 -0.5453 -0.5105 -0.5054 -0.4138 -0.3830 -0.2288 -0.2225 0.3100 0.3160 0.3805 0.4044 0.6421 0.6600 0.8626 0.8867 0.8968 0.9344 1.0392 1.0671 1.1579 1.2074 1.4680 1.4842 3.5456 3.5525 3.7495 3.7606 4.2252 4.2327 4.3269 4.3332 5.5347 5.5417 5.6551 5.6598 7.0006 7.0055 8.5212 8.5240 10.5191 10.5405 10.6174 10.7063 10.7543 10.8232 11.8492 11.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153-0.0434 ( 10556 PWs) bands (ev): -22.5078 -22.5077 -22.4617 -22.4617 -21.2284 -21.2276 -21.1700 -21.1695 -20.8364 -20.8315 -20.8086 -20.8035 -20.6293 -20.6287 -20.5903 -20.5901 -20.4884 -20.4867 -20.3658 -20.3646 -20.1043 -20.1037 -20.0877 -20.0870 -13.3006 -13.3005 -13.2524 -13.2524 -5.9209 -5.9102 -5.8915 -5.8783 -5.5785 -5.5758 -5.5406 -5.5343 -5.1012 -5.0724 -4.9473 -4.9125 -4.5032 -4.4867 -4.3508 -4.3268 -4.2638 -4.2337 -4.1808 -4.1694 -3.6568 -3.6411 -3.5647 -3.5236 -3.4122 -3.3416 -3.1460 -3.0647 -2.8786 -2.8276 -2.7032 -2.6682 -2.6492 -2.6384 -2.5487 -2.4982 -2.4914 -2.4741 -2.3012 -2.2739 -1.9422 -1.9174 -1.8164 -1.8039 -1.7380 -1.7154 -1.6854 -1.6271 -1.5632 -1.5421 -1.4223 -1.4113 -1.2687 -1.2654 -1.2293 -1.2244 -1.0867 -1.0680 -1.0031 -0.9895 -0.9347 -0.9257 -0.8093 -0.8072 -0.6567 -0.6286 -0.5997 -0.5922 -0.5108 -0.5035 -0.4883 -0.4766 -0.4007 -0.2988 -0.2138 -0.1623 0.2602 0.3404 0.3648 0.4358 0.5954 0.6733 0.7731 0.8610 0.9299 0.9534 1.0093 1.1085 1.3009 1.3090 1.3228 1.3729 3.6089 3.6156 3.7284 3.7374 4.1748 4.1906 4.3334 4.3471 5.4806 5.4869 5.6743 5.6940 7.0414 7.0438 8.6371 8.6470 10.0517 10.0861 10.2849 10.3505 11.1173 11.1233 11.9710 12.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153 0.1833 ( 10542 PWs) bands (ev): -22.5066 -22.5065 -22.4626 -22.4626 -21.2302 -21.2297 -21.1687 -21.1683 -20.8397 -20.8335 -20.8080 -20.8024 -20.6297 -20.6290 -20.5896 -20.5879 -20.4872 -20.4857 -20.3650 -20.3638 -20.1074 -20.1070 -20.0851 -20.0847 -13.3032 -13.3031 -13.2498 -13.2498 -5.9478 -5.9355 -5.8670 -5.8467 -5.5709 -5.5614 -5.5541 -5.5410 -5.1078 -5.0969 -4.9319 -4.9203 -4.5624 -4.5489 -4.3496 -4.3202 -4.2783 -4.2413 -4.1927 -4.1916 -3.6022 -3.5487 -3.4620 -3.4018 -3.3639 -3.2991 -3.1523 -3.0657 -2.9581 -2.9106 -2.6826 -2.6632 -2.6402 -2.5949 -2.5515 -2.5434 -2.5000 -2.4462 -2.2999 -2.2845 -1.9548 -1.9441 -1.8690 -1.8609 -1.7367 -1.7177 -1.6367 -1.6192 -1.5986 -1.5870 -1.4155 -1.4143 -1.3132 -1.3050 -1.1808 -1.1758 -1.0929 -1.0776 -1.0071 -1.0021 -0.8954 -0.8720 -0.8102 -0.8059 -0.7012 -0.6883 -0.6083 -0.6069 -0.5280 -0.5191 -0.4977 -0.4967 -0.3862 -0.2880 -0.2003 -0.1578 0.2805 0.3692 0.3785 0.4337 0.6149 0.7060 0.8023 0.8686 0.9204 0.9620 1.0031 1.0865 1.1676 1.2054 1.4405 1.4578 3.5940 3.6049 3.7283 3.7473 4.1945 4.2228 4.2954 4.3175 5.5275 5.5304 5.6510 5.6659 7.1130 7.1166 8.6071 8.6194 9.9658 10.0035 10.2223 10.2911 10.9991 11.0518 12.0230 12.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2153-0.2701 ( 10563 PWs) bands (ev): -22.5044 -22.5043 -22.4649 -22.4649 -21.2339 -21.2333 -21.1650 -21.1645 -20.8386 -20.8356 -20.8072 -20.8035 -20.6355 -20.6347 -20.5832 -20.5820 -20.4799 -20.4776 -20.3719 -20.3709 -20.1155 -20.1149 -20.0779 -20.0768 -13.2996 -13.2995 -13.2534 -13.2533 -5.9536 -5.9404 -5.8676 -5.8486 -5.5851 -5.5727 -5.5423 -5.5232 -5.0460 -5.0356 -4.9895 -4.9810 -4.5733 -4.5399 -4.3346 -4.3217 -4.2586 -4.2402 -4.2123 -4.1885 -3.5863 -3.5510 -3.4832 -3.3971 -3.3769 -3.2917 -3.1506 -3.0766 -2.9612 -2.9382 -2.7250 -2.6978 -2.6006 -2.5879 -2.5491 -2.4966 -2.4720 -2.4139 -2.3240 -2.2748 -1.9603 -1.9353 -1.8367 -1.8237 -1.7562 -1.7542 -1.6897 -1.6759 -1.5951 -1.5754 -1.4030 -1.3968 -1.3371 -1.3347 -1.1694 -1.1639 -1.0575 -1.0494 -1.0318 -1.0166 -0.9265 -0.9004 -0.7702 -0.7627 -0.6554 -0.6436 -0.6362 -0.6239 -0.5332 -0.5211 -0.4962 -0.4923 -0.4019 -0.3172 -0.2097 -0.1627 0.2940 0.3511 0.3756 0.4523 0.6258 0.7199 0.8061 0.8471 0.9507 0.9771 1.0350 1.0713 1.1277 1.1783 1.4406 1.4738 3.5658 3.5680 3.7503 3.7582 4.2022 4.2154 4.3018 4.3119 5.5403 5.5534 5.6184 5.6429 7.2025 7.2053 8.4897 8.5000 10.0064 10.0415 10.2545 10.3155 10.9108 10.9712 12.0532 12.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306-0.0867 ( 10538 PWs) bands (ev): -22.4903 -22.4902 -22.4727 -22.4726 -21.2172 -21.2165 -21.1807 -21.1801 -20.8277 -20.8231 -20.8094 -20.8046 -20.6231 -20.6212 -20.6047 -20.6027 -20.4520 -20.4506 -20.4001 -20.3989 -20.1276 -20.1273 -20.0804 -20.0801 -13.3115 -13.3115 -13.2386 -13.2386 -5.9599 -5.9552 -5.8577 -5.8515 -5.5796 -5.5763 -5.5174 -5.5125 -5.0570 -5.0398 -4.9872 -4.9675 -4.5327 -4.5206 -4.3316 -4.3156 -4.2707 -4.2443 -4.1952 -4.1864 -3.6834 -3.6798 -3.4964 -3.4540 -3.3633 -3.3132 -3.0308 -2.9202 -2.9105 -2.7677 -2.7460 -2.6826 -2.6267 -2.6166 -2.5634 -2.5536 -2.5156 -2.4817 -2.3089 -2.2909 -1.9728 -1.9599 -1.8210 -1.8111 -1.7347 -1.7083 -1.7009 -1.6926 -1.5910 -1.5778 -1.4672 -1.4657 -1.2932 -1.2914 -1.2102 -1.2084 -1.1005 -1.0889 -0.9580 -0.9489 -0.9264 -0.8945 -0.7674 -0.7631 -0.7261 -0.6972 -0.6163 -0.6080 -0.5311 -0.5239 -0.4974 -0.4910 -0.3215 -0.2586 -0.1616 -0.1151 0.2838 0.3202 0.4202 0.4559 0.6346 0.6736 0.8147 0.8317 0.9476 0.9707 1.0172 1.1025 1.2676 1.2737 1.2807 1.3223 3.6388 3.6421 3.7278 3.7349 4.1411 4.1498 4.3014 4.3109 5.5044 5.5194 5.6351 5.6558 7.5447 7.5574 8.2230 8.2392 9.6011 9.6473 9.8453 9.9141 11.5439 11.5489 12.1162 12.1399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306 0.1399 ( 10543 PWs) bands (ev): -22.4909 -22.4908 -22.4719 -22.4718 -21.2126 -21.2119 -21.1861 -21.1856 -20.8301 -20.8244 -20.8078 -20.8026 -20.6215 -20.6201 -20.6056 -20.6040 -20.4561 -20.4535 -20.3995 -20.3973 -20.1062 -20.1058 -20.0991 -20.0986 -13.3156 -13.3156 -13.2345 -13.2345 -5.9458 -5.9428 -5.8610 -5.8556 -5.5677 -5.5556 -5.5451 -5.5371 -5.1174 -5.1085 -4.9312 -4.9265 -4.5989 -4.5915 -4.3441 -4.3147 -4.2885 -4.2493 -4.1799 -4.1730 -3.5307 -3.4664 -3.4319 -3.3908 -3.3533 -3.2998 -3.0532 -3.0045 -2.9342 -2.8471 -2.7684 -2.7044 -2.6194 -2.6102 -2.5939 -2.5748 -2.4816 -2.4570 -2.3320 -2.3056 -1.9759 -1.9611 -1.8693 -1.8605 -1.7711 -1.7567 -1.6582 -1.6378 -1.5783 -1.5627 -1.4824 -1.4690 -1.3204 -1.3189 -1.1609 -1.1538 -1.0713 -1.0665 -1.0009 -0.9951 -0.9271 -0.9207 -0.7617 -0.7452 -0.7053 -0.6812 -0.6737 -0.6638 -0.5170 -0.5150 -0.5050 -0.4996 -0.3328 -0.2587 -0.1614 -0.1131 0.2895 0.3370 0.4380 0.4565 0.6392 0.6969 0.8198 0.8480 0.9429 0.9893 1.0225 1.0911 1.1498 1.1692 1.3846 1.4046 3.6432 3.6479 3.7199 3.7315 4.1697 4.1931 4.2641 4.2862 5.5159 5.5306 5.6225 5.6437 7.5756 7.5858 8.3098 8.3229 9.5300 9.5791 9.7650 9.8381 11.4403 11.4536 12.0175 12.0384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4306-0.3134 ( 10542 PWs) bands (ev): -22.4881 -22.4880 -22.4747 -22.4746 -21.2180 -21.2174 -21.1805 -21.1800 -20.8297 -20.8260 -20.8079 -20.8034 -20.6250 -20.6228 -20.6024 -20.6002 -20.4510 -20.4485 -20.4013 -20.3998 -20.1238 -20.1235 -20.0839 -20.0831 -13.3140 -13.3139 -13.2362 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 10561 PWs) bands (ev): -22.5025 -22.5025 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4.4110 4.4240 5.4635 5.4657 5.5820 5.5891 7.2267 7.2310 8.5602 8.5924 10.4050 10.5911 10.6565 10.7449 11.0925 11.0980 11.3034 11.3962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2267 ( 10555 PWs) bands (ev): -22.5002 -22.5002 -22.4638 -22.4638 -21.2180 -21.2175 -21.1619 -21.1617 -20.8533 -20.8511 -20.8205 -20.8182 -20.6277 -20.6242 -20.6019 -20.5997 -20.4697 -20.4657 -20.3809 -20.3798 -20.1028 -20.1026 -20.0859 -20.0856 -13.2709 -13.2704 -13.2609 -13.2604 -5.9351 -5.9272 -5.8938 -5.8775 -5.5936 -5.5871 -5.5056 -5.4948 -5.0277 -5.0213 -4.9444 -4.9291 -4.5069 -4.4883 -4.3828 -4.3738 -4.2474 -4.2030 -4.1191 -4.0835 -3.6332 -3.6281 -3.5320 -3.4976 -3.3042 -3.2598 -3.0881 -3.0642 -2.9632 -2.9146 -2.7473 -2.7330 -2.6431 -2.6355 -2.5319 -2.4950 -2.3771 -2.3652 -2.2853 -2.2495 -2.1703 -2.1234 -2.0836 -2.0555 -1.8341 -1.8166 -1.5796 -1.5481 -1.4676 -1.4561 -1.4171 -1.4099 -1.3424 -1.3323 -1.3039 -1.3003 -1.0548 -1.0428 -0.9725 -0.9505 -0.9012 -0.8856 -0.8449 -0.8420 -0.7435 -0.7307 -0.6600 -0.6462 -0.5444 -0.5372 -0.5126 -0.5061 -0.3104 -0.2214 -0.1985 -0.0990 0.3245 0.3420 0.4333 0.4558 0.6137 0.7104 0.7924 0.8555 0.9075 0.9703 1.0286 1.0529 1.2040 1.2636 1.4138 1.4353 3.5692 3.5738 3.7050 3.7281 4.2734 4.2879 4.4018 4.4165 5.4879 5.4955 5.5660 5.5741 7.3296 7.3339 8.5265 8.5535 10.1945 10.2868 10.6597 10.7266 10.7417 10.8064 11.4846 11.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2153-0.0434 ( 10557 PWs) bands (ev): -22.4966 -22.4965 -22.4638 -22.4638 -21.2101 -21.2095 -21.1684 -21.1679 -20.8470 -20.8438 -20.8214 -20.8177 -20.6214 -20.6179 -20.6049 -20.6035 -20.4717 -20.4681 -20.3892 -20.3883 -20.1046 -20.1043 -20.0926 -20.0920 -13.2823 -13.2818 -13.2483 -13.2477 -5.9442 -5.9372 -5.8858 -5.8710 -5.5884 -5.5832 -5.4967 -5.4902 -5.0265 -4.9972 -4.9488 -4.9184 -4.4835 -4.4684 -4.3754 -4.3438 -4.2314 -4.2088 -4.1013 -4.0777 -3.6505 -3.6185 -3.5502 -3.5415 -3.4302 -3.3695 -3.0785 -3.0444 -2.9747 -2.8937 -2.7476 -2.7273 -2.6543 -2.6263 -2.5303 -2.5035 -2.3869 -2.3536 -2.2881 -2.2477 -2.1673 -2.1204 -2.0431 -2.0146 -1.8131 -1.7972 -1.6377 -1.6175 -1.4629 -1.4525 -1.4193 -1.4011 -1.3406 -1.3193 -1.3021 -1.2743 -1.0553 -1.0459 -0.9633 -0.9511 -0.8982 -0.8757 -0.8230 -0.8176 -0.7444 -0.7194 -0.6028 -0.5771 -0.5432 -0.5325 -0.5007 -0.4916 -0.3484 -0.3063 -0.1854 -0.0997 0.2918 0.3793 0.4143 0.4500 0.6105 0.7102 0.7846 0.8514 0.9150 0.9724 1.0393 1.0936 1.2925 1.2951 1.3284 1.3640 3.5912 3.6009 3.6893 3.7001 4.2671 4.2823 4.4067 4.4254 5.4418 5.4513 5.5859 5.5956 7.3755 7.3824 8.5515 8.5774 10.0412 10.0939 10.2416 10.3229 11.1939 11.2218 11.4976 11.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2153 0.1833 ( 10542 PWs) bands (ev): -22.4957 -22.4956 -22.4644 -22.4644 -21.2112 -21.2107 -21.1678 -21.1675 -20.8498 -20.8458 -20.8208 -20.8167 -20.6224 -20.6181 -20.6044 -20.6011 -20.4705 -20.4670 -20.3883 -20.3874 -20.1068 -20.1063 -20.0911 -20.0907 -13.2842 -13.2837 -13.2463 -13.2457 -5.9431 -5.9393 -5.8853 -5.8716 -5.5951 -5.5816 -5.4918 -5.4815 -5.0355 -5.0165 -4.9392 -4.9267 -4.5272 -4.5139 -4.3754 -4.3504 -4.2602 -4.2248 -4.1193 -4.0817 -3.6133 -3.5694 -3.5174 -3.4682 -3.3356 -3.2687 -3.0781 -3.0514 -2.9776 -2.9069 -2.7579 -2.7404 -2.6566 -2.6189 -2.5466 -2.5088 -2.3677 -2.3469 -2.2715 -2.2537 -2.1525 -2.1230 -2.0717 -2.0382 -1.8881 -1.8726 -1.6023 -1.5883 -1.4942 -1.4850 -1.4229 -1.4120 -1.3802 -1.3511 -1.2635 -1.2468 -1.0429 -1.0283 -0.9550 -0.9325 -0.8784 -0.8558 -0.8369 -0.8212 -0.7453 -0.7212 -0.6458 -0.6085 -0.5604 -0.5380 -0.5181 -0.5067 -0.3504 -0.3050 -0.1865 -0.1073 0.3043 0.3951 0.4332 0.4600 0.6169 0.7379 0.7934 0.8398 0.9254 0.9895 1.0226 1.0842 1.2033 1.2554 1.3945 1.4101 3.5737 3.5798 3.6979 3.7178 4.2765 4.2921 4.4032 4.4148 5.4744 5.4914 5.5595 5.5722 7.4437 7.4517 8.5506 8.5717 10.0073 10.0817 10.1813 10.3013 10.7232 10.7877 11.7461 11.7666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2153-0.2701 ( 10556 PWs) bands (ev): -22.4941 -22.4941 -22.4660 -22.4659 -21.2141 -21.2136 -21.1652 -21.1647 -20.8494 -20.8470 -20.8205 -20.8172 -20.6255 -20.6218 -20.5988 -20.5982 -20.4657 -20.4619 -20.3932 -20.3921 -20.1127 -20.1124 -20.0858 -20.0849 -13.2816 -13.2810 -13.2489 -13.2483 -5.9442 -5.9339 -5.8888 -5.8734 -5.5886 -5.5778 -5.4963 -5.4821 -5.0346 -5.0100 -4.9566 -4.9257 -4.5200 -4.5011 -4.3931 -4.3667 -4.2486 -4.2201 -4.1163 -4.0877 -3.6129 -3.5852 -3.5144 -3.4579 -3.3087 -3.2697 -3.1031 -3.0835 -2.9727 -2.8972 -2.7452 -2.7312 -2.6264 -2.5860 -2.5396 -2.5063 -2.3819 -2.3601 -2.3040 -2.2697 -2.1761 -2.1317 -2.0752 -2.0550 -1.8397 -1.8171 -1.6374 -1.6187 -1.4770 -1.4620 -1.4221 -1.4137 -1.3886 -1.3478 -1.2762 -1.2555 -1.0379 -1.0313 -0.9454 -0.9320 -0.8700 -0.8580 -0.8328 -0.8244 -0.7638 -0.7548 -0.6179 -0.6023 -0.5498 -0.5327 -0.5097 -0.5006 -0.3643 -0.3172 -0.2023 -0.1061 0.3083 0.3882 0.4287 0.4753 0.6289 0.7290 0.7989 0.8549 0.9330 0.9733 1.0494 1.0747 1.1817 1.2382 1.3931 1.4271 3.5755 3.5789 3.6944 3.7151 4.2762 4.2939 4.3980 4.4164 5.4658 5.4848 5.5652 5.5798 7.4853 7.4928 8.5112 8.5319 10.0223 10.0952 10.1942 10.2946 10.6338 10.6719 11.6777 11.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4306-0.0867 ( 10541 PWs) bands (ev): -22.4832 -22.4831 -22.4707 -22.4707 -21.2019 -21.2015 -21.1753 -21.1749 -20.8384 -20.8352 -20.8222 -20.8189 -20.6162 -20.6126 -20.6040 -20.6020 -20.4551 -20.4526 -20.4174 -20.4162 -20.1234 -20.1231 -20.0898 -20.0891 -13.2900 -13.2894 -13.2384 -13.2379 -5.9527 -5.9471 -5.8816 -5.8701 -5.5801 -5.5693 -5.4780 -5.4671 -5.0284 -4.9867 -4.9572 -4.9303 -4.4911 -4.4714 -4.3899 -4.3508 -4.2484 -4.2248 -4.1025 -4.0896 -3.6713 -3.6360 -3.4830 -3.4450 -3.4333 -3.3260 -3.0741 -3.0452 -2.9337 -2.8597 -2.7641 -2.7248 -2.6681 -2.6473 -2.5295 -2.5237 -2.3802 -2.3678 -2.2855 -2.2556 -2.1784 -2.1184 -2.0550 -2.0256 -1.7967 -1.7863 -1.7305 -1.7248 -1.4958 -1.4905 -1.4403 -1.4278 -1.3421 -1.3173 -1.2616 -1.2491 -1.0559 -1.0354 -0.8943 -0.8698 -0.8449 -0.8209 -0.8000 -0.7982 -0.7621 -0.7237 -0.6227 -0.6015 -0.5449 -0.5260 -0.4974 -0.4922 -0.3792 -0.3238 -0.2412 -0.1459 0.3070 0.3876 0.4092 0.4847 0.6277 0.7151 0.8326 0.8730 0.9560 0.9909 1.0161 1.1313 1.2618 1.2693 1.3036 1.3285 3.6070 3.6153 3.6661 3.6726 4.2908 4.3036 4.3900 4.4017 5.4387 5.4454 5.5786 5.5906 7.7883 7.8031 8.3217 8.3391 9.5270 9.5525 9.7683 9.8175 11.6104 11.6328 11.9999 12.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4306 0.1399 ( 10532 PWs) bands (ev): -22.4836 -22.4835 -22.4701 -22.4700 -21.1989 -21.1984 -21.1792 -21.1787 -20.8404 -20.8365 -20.8208 -20.8174 -20.6157 -20.6122 -20.6051 -20.6024 -20.4570 -20.4538 -20.4163 -20.4146 -20.1085 -20.1081 -20.1034 -20.1027 -13.2929 -13.2924 -13.2354 -13.2348 -5.9530 -5.9513 -5.8756 -5.8634 -5.5775 -5.5714 -5.4836 -5.4825 -5.0378 -5.0040 -4.9399 -4.9263 -4.5519 -4.5346 -4.3725 -4.3353 -4.2674 -4.2524 -4.1120 -4.0931 -3.5701 -3.5276 -3.4410 -3.4352 -3.3565 -3.2658 -3.0924 -3.0835 -2.9116 -2.8783 -2.7780 -2.7520 -2.6760 -2.6667 -2.5290 -2.5274 -2.3732 -2.3508 -2.2731 -2.2600 -2.1745 -2.1423 -2.0424 -2.0209 -1.8842 -1.8644 -1.6840 -1.6784 -1.5081 -1.4993 -1.4864 -1.4664 -1.3264 -1.3121 -1.2765 -1.2523 -1.0113 -0.9956 -0.9179 -0.8907 -0.8416 -0.8251 -0.7913 -0.7693 -0.7386 -0.7039 -0.6648 -0.6327 -0.5755 -0.5401 -0.5323 -0.5211 -0.3782 -0.3196 -0.2255 -0.1435 0.3105 0.4003 0.4255 0.4996 0.6396 0.7282 0.8367 0.8706 0.9660 0.9864 1.0216 1.1208 1.1950 1.2176 1.3579 1.3797 3.5856 3.5899 3.6757 3.6880 4.3019 4.3137 4.3919 4.4016 5.4705 5.4726 5.5576 5.5654 7.8146 7.8274 8.3861 8.4004 9.4936 9.5187 9.7487 9.7982 11.2964 11.3065 11.9861 11.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4306-0.3134 ( 10538 PWs) bands (ev): -22.4816 -22.4815 -22.4721 -22.4720 -21.2024 -21.2020 -21.1756 -21.1751 -20.8404 -20.8378 -20.8210 -20.8177 -20.6176 -20.6134 -20.6030 -20.6000 -20.4540 -20.4505 -20.4178 -20.4164 -20.1207 -20.1205 -20.0925 -20.0915 -13.2917 -13.2912 -13.2366 -13.2360 -5.9535 -5.9482 -5.8794 -5.8675 -5.5834 -5.5686 -5.4795 -5.4662 -5.0383 -5.0031 -4.9534 -4.9268 -4.5475 -4.5288 -4.3851 -4.3481 -4.2666 -4.2454 -4.1121 -4.0962 -3.5633 -3.5395 -3.4463 -3.4204 -3.3311 -3.2686 -3.1147 -3.0789 -2.9588 -2.8597 -2.7631 -2.7351 -2.6749 -2.6416 -2.5292 -2.5231 -2.3606 -2.3321 -2.2967 -2.2734 -2.1704 -2.1265 -2.0715 -2.0438 -1.8867 -1.8715 -1.6881 -1.6757 -1.5020 -1.4923 -1.4762 -1.4647 -1.3528 -1.3198 -1.2572 -1.2304 -1.0242 -1.0208 -0.8859 -0.8707 -0.8637 -0.8190 -0.8007 -0.7842 -0.7376 -0.7172 -0.6693 -0.6407 -0.5470 -0.5294 -0.5203 -0.5102 -0.3914 -0.3240 -0.2405 -0.1468 0.3158 0.3988 0.4241 0.5057 0.6488 0.7222 0.8418 0.8733 0.9539 0.9897 1.0416 1.1120 1.1830 1.2140 1.3587 1.3848 3.5870 3.5913 3.6769 3.6900 4.2970 4.3268 4.3707 4.3992 5.4586 5.4858 5.5504 5.5737 7.8733 7.8878 8.3213 8.3343 9.5064 9.5314 9.7478 9.7971 11.1782 11.1916 12.0263 12.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10576 PWs) bands (ev): -22.4776 -22.4776 -22.4776 -22.4776 -21.1789 -21.1789 -21.1785 -21.1785 -20.8503 -20.8503 -20.8476 -20.8476 -20.6177 -20.6177 -20.6146 -20.6146 -20.4288 -20.4288 -20.4262 -20.4262 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2267 ( 10544 PWs) bands (ev): -22.4774 -22.4774 -22.4774 -22.4774 -21.1797 -21.1797 -21.1792 -21.1792 -20.8509 -20.8509 -20.8481 -20.8481 -20.6170 -20.6170 -20.6140 -20.6140 -20.4280 -20.4280 -20.4251 -20.4251 -20.0970 -20.0970 -20.0967 -20.0967 -13.2540 -13.2540 -13.2539 -13.2539 -5.9163 -5.9163 -5.9090 -5.9090 -5.5565 -5.5565 -5.5494 -5.5494 -4.8957 -4.8957 -4.8907 -4.8907 -4.4742 -4.4742 -4.4575 -4.4575 -4.1491 -4.1491 -4.1200 -4.1200 -3.6080 -3.6080 -3.5823 -3.5823 -3.1935 -3.1935 -3.1668 -3.1668 -2.8198 -2.8198 -2.7895 -2.7895 -2.5932 -2.5932 -2.5760 -2.5760 -2.3177 -2.3177 -2.3003 -2.3003 -2.1656 -2.1656 -2.1559 -2.1559 -1.8162 -1.8162 -1.7807 -1.7807 -1.4448 -1.4448 -1.4350 -1.4350 -1.3390 -1.3390 -1.3301 -1.3301 -1.0275 -1.0275 -1.0039 -1.0039 -0.9125 -0.9125 -0.8983 -0.8983 -0.7318 -0.7318 -0.7002 -0.7002 -0.5438 -0.5438 -0.5398 -0.5398 -0.2210 -0.2210 -0.0700 -0.0700 0.3942 0.3942 0.4628 0.4628 0.6961 0.6961 0.7803 0.7803 0.9562 0.9562 1.0284 1.0284 1.3069 1.3069 1.3410 1.3410 3.6438 3.6438 3.6616 3.6616 4.3746 4.3746 4.3787 4.3787 5.4955 5.4955 5.4984 5.4984 8.0245 8.0245 8.0481 8.0481 10.3854 10.3854 10.5891 10.5891 10.8276 10.8276 10.9227 10.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2153-0.0434 ( 10550 PWs) bands (ev): -22.4756 -22.4756 -22.4756 -22.4756 -21.1785 -21.1785 -21.1782 -21.1782 -20.8470 -20.8470 -20.8445 -20.8445 -20.6140 -20.6140 -20.6110 -20.6110 -20.4350 -20.4350 -20.4329 -20.4329 -20.1013 -20.1013 -20.1007 -20.1007 -13.2536 -13.2536 -13.2535 -13.2535 -5.9223 -5.9223 -5.9140 -5.9140 -5.5410 -5.5410 -5.5355 -5.5355 -4.8905 -4.8905 -4.8788 -4.8788 -4.4588 -4.4588 -4.4378 -4.4378 -4.1288 -4.1288 -4.1005 -4.1005 -3.6057 -3.6057 -3.5721 -3.5721 -3.3051 -3.3051 -3.2611 -3.2611 -2.8476 -2.8476 -2.8005 -2.8005 -2.6225 -2.6225 -2.5686 -2.5686 -2.2699 -2.2699 -2.2514 -2.2514 -2.1653 -2.1653 -2.1552 -2.1552 -1.8348 -1.8348 -1.7959 -1.7959 -1.4241 -1.4241 -1.4013 -1.4013 -1.3469 -1.3469 -1.3333 -1.3333 -1.0183 -1.0183 -0.9980 -0.9980 -0.9103 -0.9103 -0.8908 -0.8908 -0.6903 -0.6903 -0.6354 -0.6354 -0.5422 -0.5422 -0.5151 -0.5151 -0.2513 -0.2513 -0.1418 -0.1418 0.3685 0.3685 0.4703 0.4703 0.7049 0.7049 0.7945 0.7945 0.9740 0.9740 1.0489 1.0489 1.2953 1.2953 1.3366 1.3366 3.6350 3.6350 3.6401 3.6401 4.3930 4.3930 4.3976 4.3976 5.4803 5.4803 5.4862 5.4862 8.0488 8.0488 8.0876 8.0876 10.0489 10.0489 10.2404 10.2404 11.3114 11.3114 11.4284 11.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2153 0.1833 ( 10552 PWs) bands (ev): -22.4755 -22.4755 -22.4754 -22.4754 -21.1789 -21.1789 -21.1785 -21.1785 -20.8477 -20.8477 -20.8452 -20.8452 -20.6138 -20.6138 -20.6111 -20.6111 -20.4340 -20.4340 -20.4314 -20.4314 -20.1015 -20.1015 -20.1013 -20.1013 -13.2535 -13.2535 -13.2534 -13.2534 -5.9199 -5.9199 -5.9106 -5.9106 -5.5455 -5.5455 -5.5394 -5.5394 -4.8954 -4.8954 -4.8811 -4.8811 -4.4735 -4.4735 -4.4567 -4.4567 -4.1548 -4.1548 -4.1193 -4.1193 -3.5856 -3.5856 -3.5589 -3.5589 -3.2329 -3.2329 -3.1857 -3.1857 -2.8267 -2.8267 -2.7902 -2.7902 -2.6301 -2.6301 -2.5873 -2.5873 -2.2958 -2.2958 -2.2669 -2.2669 -2.1657 -2.1657 -2.1548 -2.1548 -1.8376 -1.8376 -1.7944 -1.7944 -1.4666 -1.4666 -1.4540 -1.4540 -1.3390 -1.3390 -1.3232 -1.3232 -1.0041 -1.0041 -0.9755 -0.9755 -0.9172 -0.9172 -0.8952 -0.8952 -0.6905 -0.6905 -0.6532 -0.6532 -0.5370 -0.5370 -0.5145 -0.5145 -0.2620 -0.2620 -0.1583 -0.1583 0.3801 0.3801 0.4773 0.4773 0.7097 0.7097 0.7968 0.7968 0.9738 0.9738 1.0488 1.0488 1.2972 1.2972 1.3316 1.3316 3.6209 3.6209 3.6346 3.6346 4.4103 4.4103 4.4151 4.4151 5.4814 5.4814 5.4852 5.4852 8.0883 8.0883 8.1272 8.1272 10.0409 10.0409 10.2405 10.2405 10.9496 10.9496 11.0438 11.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2153-0.2701 ( 10532 PWs) bands (ev): -22.4754 -22.4754 -22.4754 -22.4754 -21.1792 -21.1792 -21.1787 -21.1787 -20.8479 -20.8479 -20.8452 -20.8452 -20.6133 -20.6133 -20.6103 -20.6103 -20.4341 -20.4341 -20.4315 -20.4315 -20.1018 -20.1018 -20.1013 -20.1013 -13.2535 -13.2535 -13.2535 -13.2535 -5.9139 -5.9139 -5.9089 -5.9089 -5.5493 -5.5493 -5.5423 -5.5423 -4.8935 -4.8935 -4.8840 -4.8840 -4.4771 -4.4771 -4.4615 -4.4615 -4.1561 -4.1561 -4.1219 -4.1219 -3.5862 -3.5862 -3.5541 -3.5541 -3.2270 -3.2270 -3.1750 -3.1750 -2.8378 -2.8378 -2.8003 -2.8003 -2.6188 -2.6188 -2.5724 -2.5724 -2.2958 -2.2958 -2.2737 -2.2737 -2.1574 -2.1574 -2.1464 -2.1464 -1.8571 -1.8571 -1.8235 -1.8235 -1.4546 -1.4546 -1.4308 -1.4308 -1.3343 -1.3343 -1.3195 -1.3195 -0.9993 -0.9993 -0.9630 -0.9630 -0.9000 -0.9000 -0.8845 -0.8845 -0.7335 -0.7335 -0.6921 -0.6921 -0.5256 -0.5256 -0.5144 -0.5144 -0.2685 -0.2685 -0.1549 -0.1549 0.3744 0.3744 0.4824 0.4824 0.7102 0.7102 0.7962 0.7962 0.9723 0.9723 1.0587 1.0587 1.2890 1.2890 1.3368 1.3368 3.6334 3.6334 3.6517 3.6517 4.3940 4.3940 4.4004 4.4004 5.4847 5.4847 5.4921 5.4921 8.0929 8.0929 8.1335 8.1335 10.0343 10.0343 10.2387 10.2387 10.8865 10.8865 10.9725 10.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4306-0.0867 ( 10556 PWs) bands (ev): -22.4724 -22.4724 -22.4724 -22.4724 -21.1778 -21.1778 -21.1776 -21.1776 -20.8417 -20.8417 -20.8398 -20.8398 -20.6070 -20.6070 -20.6054 -20.6054 -20.4453 -20.4453 -20.4439 -20.4439 -20.1091 -20.1091 -20.1085 -20.1085 -13.2529 -13.2529 -13.2528 -13.2528 -5.9165 -5.9165 -5.9122 -5.9122 -5.5307 -5.5307 -5.5277 -5.5277 -4.8834 -4.8834 -4.8700 -4.8700 -4.4644 -4.4644 -4.4471 -4.4471 -4.1273 -4.1273 -4.1036 -4.1036 -3.5862 -3.5862 -3.5679 -3.5679 -3.2993 -3.2993 -3.2339 -3.2339 -2.8840 -2.8840 -2.8655 -2.8655 -2.6245 -2.6245 -2.5890 -2.5890 -2.2428 -2.2428 -2.2285 -2.2285 -2.1500 -2.1500 -2.1407 -2.1407 -1.8802 -1.8802 -1.8613 -1.8613 -1.4511 -1.4511 -1.4336 -1.4336 -1.3083 -1.3083 -1.2923 -1.2923 -0.9762 -0.9762 -0.9497 -0.9497 -0.8909 -0.8909 -0.8710 -0.8710 -0.6412 -0.6412 -0.6021 -0.6021 -0.5132 -0.5132 -0.4860 -0.4860 -0.3454 -0.3454 -0.2894 -0.2894 0.3499 0.3499 0.4731 0.4731 0.7428 0.7428 0.7849 0.7849 1.0191 1.0191 1.0844 1.0844 1.2902 1.2902 1.3155 1.3155 3.6175 3.6175 3.6226 3.6226 4.4275 4.4275 4.4375 4.4375 5.4650 5.4650 5.4750 5.4750 8.2215 8.2215 8.2592 8.2592 9.4949 9.4949 9.5849 9.5849 11.7816 11.7816 11.8495 11.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4306 0.1399 ( 10552 PWs) bands (ev): -22.4723 -22.4723 -22.4723 -22.4723 -21.1782 -21.1782 -21.1779 -21.1779 -20.8418 -20.8418 -20.8400 -20.8400 -20.6075 -20.6075 -20.6061 -20.6061 -20.4445 -20.4445 -20.4425 -20.4425 -20.1091 -20.1091 -20.1087 -20.1087 -13.2528 -13.2528 -13.2527 -13.2527 -5.9228 -5.9228 -5.9160 -5.9160 -5.5233 -5.5233 -5.5204 -5.5204 -4.8936 -4.8936 -4.8738 -4.8738 -4.4739 -4.4739 -4.4604 -4.4604 -4.1590 -4.1590 -4.1223 -4.1223 -3.5543 -3.5543 -3.5440 -3.5440 -3.2584 -3.2584 -3.1849 -3.1849 -2.8627 -2.8627 -2.8408 -2.8408 -2.6353 -2.6353 -2.5905 -2.5905 -2.2624 -2.2624 -2.2340 -2.2340 -2.1785 -2.1785 -2.1634 -2.1634 -1.8555 -1.8555 -1.8352 -1.8352 -1.4844 -1.4844 -1.4673 -1.4673 -1.3294 -1.3294 -1.3180 -1.3180 -0.9368 -0.9368 -0.9236 -0.9236 -0.8650 -0.8650 -0.8412 -0.8412 -0.6753 -0.6753 -0.6268 -0.6268 -0.5589 -0.5589 -0.5374 -0.5374 -0.3257 -0.3257 -0.2749 -0.2749 0.3672 0.3672 0.4841 0.4841 0.7446 0.7446 0.7907 0.7907 1.0156 1.0156 1.0885 1.0885 1.2931 1.2931 1.3106 1.3106 3.6016 3.6016 3.6123 3.6123 4.4425 4.4425 4.4464 4.4464 5.4744 5.4744 5.4781 5.4781 8.2485 8.2485 8.2862 8.2862 9.5067 9.5067 9.5972 9.5972 11.5486 11.5486 11.5875 11.5875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4306-0.3134 ( 10530 PWs) bands (ev): -22.4723 -22.4723 -22.4722 -22.4722 -21.1782 -21.1782 -21.1779 -21.1779 -20.8422 -20.8422 -20.8403 -20.8403 -20.6071 -20.6071 -20.6056 -20.6056 -20.4443 -20.4443 -20.4423 -20.4423 -20.1093 -20.1093 -20.1088 -20.1088 -13.2528 -13.2528 -13.2527 -13.2527 -5.9171 -5.9171 -5.9113 -5.9113 -5.5309 -5.5309 -5.5274 -5.5274 -4.8905 -4.8905 -4.8733 -4.8733 -4.4764 -4.4764 -4.4645 -4.4645 -4.1594 -4.1594 -4.1236 -4.1236 -3.5586 -3.5586 -3.5339 -3.5339 -3.2542 -3.2542 -3.1757 -3.1757 -2.8598 -2.8598 -2.8411 -2.8411 -2.6387 -2.6387 -2.5936 -2.5936 -2.2630 -2.2630 -2.2459 -2.2459 -2.1642 -2.1642 -2.1454 -2.1454 -1.8795 -1.8795 -1.8507 -1.8507 -1.4832 -1.4832 -1.4694 -1.4694 -1.3174 -1.3174 -1.3034 -1.3034 -0.9427 -0.9427 -0.9257 -0.9257 -0.8996 -0.8996 -0.8634 -0.8634 -0.6450 -0.6450 -0.6202 -0.6202 -0.5307 -0.5307 -0.5121 -0.5121 -0.3441 -0.3441 -0.2929 -0.2929 0.3613 0.3613 0.4864 0.4864 0.7519 0.7519 0.7825 0.7825 1.0134 1.0134 1.0937 1.0937 1.2817 1.2817 1.3187 1.3187 3.6044 3.6044 3.6186 3.6186 4.4401 4.4401 4.4475 4.4475 5.4692 5.4692 5.4769 5.4769 8.2567 8.2567 8.2936 8.2936 9.5022 9.5022 9.5919 9.5919 11.4365 11.4365 11.4871 11.4871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4067 ev ! total energy = -813.45856875 Ry Harris-Foulkes estimate = -813.45856876 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.41141712 Ry hartree contribution = 283.08943118 Ry xc contribution = -194.90703586 Ry ewald contribution = -474.22954696 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file AuBrF6.save init_run : 12.31s CPU 6.73s WALL ( 1 calls) electrons : 372.23s CPU 236.26s WALL ( 1 calls) Called by init_run: wfcinit : 10.69s CPU 5.59s WALL ( 1 calls) potinit : 0.24s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 304.34s CPU 200.51s WALL ( 14 calls) sum_band : 63.51s CPU 33.20s WALL ( 14 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.30s CPU 0.16s WALL ( 15 calls) newd : 3.64s CPU 2.16s WALL ( 15 calls) mix_rho : 0.28s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.29s WALL ( 696 calls) cegterg : 299.04s CPU 197.63s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.85s CPU 2.45s WALL ( 336 calls) addusdens : 1.96s CPU 1.22s WALL ( 14 calls) Called by *egterg: h_psi : 220.58s CPU 132.26s WALL ( 1226 calls) s_psi : 12.60s CPU 8.37s WALL ( 1226 calls) g_psi : 0.26s CPU 0.15s WALL ( 866 calls) cdiaghg : 46.06s CPU 40.35s WALL ( 1202 calls) cegterg:over : 8.22s CPU 7.83s WALL ( 866 calls) cegterg:upda : 7.87s CPU 5.43s WALL ( 866 calls) cegterg:last : 2.10s CPU 2.11s WALL ( 336 calls) cdiaghg:chol : 2.02s CPU 1.87s WALL ( 1202 calls) cdiaghg:inve : 1.51s CPU 1.40s WALL ( 1202 calls) cdiaghg:para : 3.14s CPU 2.81s WALL ( 2404 calls) Called by h_psi: h_psi:vloc : 193.97s CPU 115.08s WALL ( 1226 calls) h_psi:vnl : 26.14s CPU 16.93s WALL ( 1226 calls) add_vuspsi : 13.35s CPU 8.54s WALL ( 1226 calls) General routines calbec : 19.71s CPU 11.93s WALL ( 1562 calls) fft : 0.96s CPU 0.52s WALL ( 449 calls) ffts : 0.12s CPU 0.07s WALL ( 116 calls) fftw : 230.05s CPU 133.14s WALL ( 600712 calls) interpolate : 0.32s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 140.90s CPU 85.33s WALL ( 601277 calls) PWSCF : 6m34.32s CPU 4m14.92s WALL This run was terminated on: 18:32:54 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=