Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:33 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 104 31 8 6662 1066 159 Max 105 32 9 6667 1092 166 Sum 7521 2237 635 479831 77745 11671 bravais-lattice index = 14 lattice parameter (alat) = 12.1334 a.u. unit-cell volume = 1730.7124 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 12.133399 celldm(2)= 1.000000 celldm(3)= 0.986229 celldm(4)= 0.099969 celldm(5)= 0.099969 celldm(6)= -0.112286 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.112286 0.993676 0.000000 ) a(3) = ( 0.098593 0.110361 0.975063 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.113000 -0.113904 ) b(2) = ( 0.000000 1.006364 -0.113904 ) b(3) = ( 0.000000 0.000000 1.025575 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 1.00) K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2563937), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5127874), wk = 0.0156250 k( 4) = ( 0.0000000 0.2515911 -0.0284760), wk = 0.0312500 k( 5) = ( 0.0000000 0.2515911 0.2279177), wk = 0.0312500 k( 6) = ( 0.0000000 0.2515911 -0.5412633), wk = 0.0312500 k( 7) = ( 0.0000000 0.2515911 -0.2848696), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5031821 0.0569519), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5031821 0.3133456), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5031821 -0.4558354), wk = 0.0156250 k( 11) = ( 0.2500000 0.0282501 -0.0284760), wk = 0.0312500 k( 12) = ( 0.2500000 0.0282501 0.2279177), wk = 0.0312500 k( 13) = ( 0.2500000 0.0282501 -0.5412633), wk = 0.0312500 k( 14) = ( 0.2500000 0.0282501 -0.2848696), wk = 0.0312500 k( 15) = ( 0.2500000 0.2798412 -0.0569519), wk = 0.0312500 k( 16) = ( 0.2500000 0.2798412 0.1994418), wk = 0.0312500 k( 17) = ( 0.2500000 0.2798412 -0.5697393), wk = 0.0312500 k( 18) = ( 0.2500000 0.2798412 -0.3133456), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4749321 0.0284760), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4749321 0.2848696), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4749321 -0.4843114), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4749321 -0.2279177), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2233410 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2233410 0.2563937), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2233410 -0.5127874), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2233410 -0.2563937), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0565002 0.0569519), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0565002 0.3133456), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0565002 -0.4558354), wk = 0.0156250 k( 30) = ( -0.5000000 0.1950909 0.0284760), wk = 0.0312500 k( 31) = ( -0.5000000 0.1950909 0.2848696), wk = 0.0312500 k( 32) = ( -0.5000000 0.1950909 -0.4843114), wk = 0.0312500 k( 33) = ( -0.5000000 0.1950909 -0.2279177), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5596823 0.1139038), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5596823 0.3702975), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5596823 -0.3988835), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 479831 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 77745 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 278, 88) NL pseudopotentials 0.79 Mb ( 139, 374) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 6663) G-vector shells 0.05 Mb ( 6638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 278, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 1.00 Mb ( 374, 2, 88) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 73.97972, renormalised to 74.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.1 secs total energy = -379.22920989 Ry Harris-Foulkes estimate = -379.46471587 Ry estimated scf accuracy < 0.42506921 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 3.9 total cpu time spent up to now is 88.9 secs total energy = -379.21667823 Ry Harris-Foulkes estimate = -379.45191095 Ry estimated scf accuracy < 0.48360473 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 3.7 total cpu time spent up to now is 116.3 secs total energy = -379.22433095 Ry Harris-Foulkes estimate = -379.43240509 Ry estimated scf accuracy < 0.99136087 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 3.9 total cpu time spent up to now is 138.6 secs total energy = -379.33552719 Ry Harris-Foulkes estimate = -379.38545993 Ry estimated scf accuracy < 0.23550658 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 2.6 total cpu time spent up to now is 159.1 secs total energy = -379.35576524 Ry Harris-Foulkes estimate = -379.35703451 Ry estimated scf accuracy < 0.00518400 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 5.2 total cpu time spent up to now is 192.0 secs total energy = -379.35791056 Ry Harris-Foulkes estimate = -379.35851509 Ry estimated scf accuracy < 0.00216560 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 210.8 secs total energy = -379.35805042 Ry Harris-Foulkes estimate = -379.35816050 Ry estimated scf accuracy < 0.00043165 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-07, avg # of iterations = 2.1 total cpu time spent up to now is 233.2 secs total energy = -379.35811184 Ry Harris-Foulkes estimate = -379.35812070 Ry estimated scf accuracy < 0.00003108 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 259.7 secs total energy = -379.35812084 Ry Harris-Foulkes estimate = -379.35812194 Ry estimated scf accuracy < 0.00000545 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-09, avg # of iterations = 2.2 total cpu time spent up to now is 280.7 secs total energy = -379.35812142 Ry Harris-Foulkes estimate = -379.35812182 Ry estimated scf accuracy < 0.00000109 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.1 total cpu time spent up to now is 302.4 secs total energy = -379.35812161 Ry Harris-Foulkes estimate = -379.35812164 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.4 total cpu time spent up to now is 323.7 secs total energy = -379.35812163 Ry Harris-Foulkes estimate = -379.35812164 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-11, avg # of iterations = 2.9 total cpu time spent up to now is 343.2 secs total energy = -379.35812164 Ry Harris-Foulkes estimate = -379.35812164 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.5 total cpu time spent up to now is 363.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9713 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8343 -32.8343 -32.5031 -32.5031 -24.9218 -24.9218 -11.3766 -11.3766 -10.4755 -10.4755 -8.6299 -8.6299 -8.4619 -8.4619 -8.3605 -8.3605 -8.2784 -8.2784 -7.8960 -7.8960 -7.8890 -7.8890 -7.6462 -7.6462 -7.6417 -7.6417 -3.9637 -3.9637 -3.7679 -3.7679 -1.1606 -1.1606 -0.8002 -0.8002 -0.6854 -0.6854 -0.5893 -0.5893 0.3356 0.3356 0.5657 0.5657 1.1168 1.1168 1.8170 1.8170 1.8310 1.8310 2.0553 2.0553 2.5720 2.5720 2.7111 2.7111 2.9200 2.9200 3.2206 3.2206 3.5356 3.5356 3.6562 3.6562 3.7371 3.7371 3.8775 3.8775 4.1744 4.1744 5.4125 5.4125 5.7503 5.7503 6.0905 6.0905 7.2330 7.2330 7.3737 7.3737 7.7503 7.7503 7.7999 7.8000 8.5653 8.5655 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 0.9978 0.9978 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 0.2564 ( 9737 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8343 -32.8343 -32.5031 -32.5031 -24.9218 -24.9218 -11.3649 -11.3648 -10.4770 -10.4769 -8.6423 -8.6042 -8.4885 -8.4137 -8.3536 -8.3419 -8.2862 -8.2470 -7.9800 -7.9769 -7.8811 -7.8807 -7.6723 -7.6704 -7.6507 -7.6494 -4.0699 -4.0692 -3.5552 -3.5541 -1.2180 -1.2165 -0.8230 -0.8208 -0.6202 -0.6156 -0.4754 -0.4723 0.2752 0.2883 0.5499 0.5589 1.2368 1.2401 1.8248 1.8397 1.9375 1.9464 2.0963 2.1039 2.5700 2.5727 2.7061 2.7123 2.8357 2.8530 2.9979 3.0114 3.4255 3.4400 3.5923 3.6337 3.6645 3.6897 3.8677 3.8785 3.9949 4.0026 5.4089 5.4098 5.7259 5.7286 6.0843 6.0848 7.2437 7.2468 7.5551 7.5574 7.7457 7.7526 7.8835 7.8876 8.5121 8.5168 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 0.9996 0.9995 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 0.0000-0.5128 ( 9742 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8343 -32.8343 -32.5031 -32.5031 -24.9218 -24.9218 -11.3528 -11.3528 -10.4788 -10.4788 -8.6167 -8.6167 -8.4279 -8.4279 -8.3482 -8.3482 -8.2444 -8.2444 -8.0691 -8.0691 -7.8733 -7.8733 -7.6822 -7.6822 -7.6721 -7.6721 -4.1052 -4.1052 -3.4177 -3.4177 -1.2727 -1.2727 -0.7214 -0.7214 -0.6695 -0.6695 -0.3849 -0.3849 0.3389 0.3389 0.4966 0.4966 1.4531 1.4531 1.9077 1.9077 2.0601 2.0601 2.1178 2.1178 2.3159 2.3159 2.4733 2.4733 2.8678 2.8678 2.9453 2.9453 3.2634 3.2634 3.5950 3.5950 3.7498 3.7498 3.7877 3.7877 3.9073 3.9073 5.4330 5.4330 5.7116 5.7116 6.0759 6.0759 7.2268 7.2268 7.6790 7.6790 7.7365 7.7365 8.1449 8.1449 8.4243 8.4243 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.0285 ( 9727 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3211 -11.3209 -10.5457 -10.5449 -8.6357 -8.6066 -8.4721 -8.4141 -8.3553 -8.3427 -8.2825 -8.2435 -7.9510 -7.9461 -7.8887 -7.8870 -7.6772 -7.6760 -7.6541 -7.6537 -4.2383 -4.2369 -3.3183 -3.3168 -1.1817 -1.1810 -0.7408 -0.7388 -0.6454 -0.6432 -0.5152 -0.5126 0.0980 0.1038 0.5833 0.5887 1.2792 1.2957 1.8140 1.8174 1.8832 1.8959 2.1625 2.1755 2.5560 2.5625 2.6858 2.6939 2.7562 2.7634 3.0808 3.0894 3.3047 3.3171 3.5214 3.5396 3.5904 3.6187 3.8075 3.8198 4.1167 4.1251 5.6267 5.6336 5.8685 5.8849 6.0784 6.0893 7.1971 7.2042 7.5063 7.5235 7.5720 7.5839 7.8597 7.8679 8.4491 8.4569 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 0.0698 0.0220 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 0.2516 0.2279 ( 9715 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3165 -11.3163 -10.5270 -10.5262 -8.6496 -8.6089 -8.4959 -8.4236 -8.3559 -8.3445 -8.2580 -8.2183 -7.9830 -7.9816 -7.9067 -7.8997 -7.7248 -7.7226 -7.6498 -7.6479 -4.0813 -4.0798 -3.3729 -3.3718 -1.2081 -1.2064 -0.8237 -0.8211 -0.5729 -0.5706 -0.4208 -0.4172 0.2069 0.2163 0.5260 0.5322 1.3146 1.3312 1.6984 1.7096 2.0019 2.0142 2.1311 2.1431 2.4602 2.4755 2.6725 2.6807 2.7847 2.7941 3.0599 3.0719 3.2646 3.2821 3.5435 3.5644 3.5995 3.6199 3.8684 3.8756 3.9625 3.9696 5.6019 5.6108 5.8589 5.8711 6.0626 6.0714 7.2121 7.2209 7.3386 7.3505 7.5948 7.5998 7.8225 7.8351 8.2779 8.2809 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 0.1318 0.0584 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 0.2516-0.5413 ( 9725 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3033 -11.3031 -10.5283 -10.5276 -8.6346 -8.6221 -8.4496 -8.4375 -8.3723 -8.3609 -8.2227 -8.2075 -8.0323 -8.0236 -7.9206 -7.9123 -7.7539 -7.7523 -7.6474 -7.6450 -4.1360 -4.1352 -3.1910 -3.1901 -1.2705 -1.2695 -0.7708 -0.7679 -0.5470 -0.5444 -0.3598 -0.3551 0.2218 0.2265 0.4610 0.4685 1.5092 1.5293 1.7075 1.7088 2.0279 2.0376 2.1152 2.1308 2.3078 2.3138 2.6273 2.6448 2.8163 2.8264 2.9380 2.9397 3.2207 3.2319 3.5054 3.5240 3.5978 3.6027 3.7644 3.7780 3.9247 3.9326 5.6070 5.6128 5.8302 5.8471 6.0715 6.0848 7.2267 7.2366 7.3514 7.3567 7.7450 7.7475 7.9838 7.9957 8.3676 8.3705 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 0.5558 0.2655 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 0.2516-0.2849 ( 9718 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3079 -11.3077 -10.5472 -10.5464 -8.6413 -8.6065 -8.4708 -8.3999 -8.3552 -8.3363 -8.2573 -8.2319 -7.9914 -7.9820 -7.9106 -7.9047 -7.7196 -7.7183 -7.6447 -7.6435 -4.2719 -4.2713 -3.1508 -3.1493 -1.2449 -1.2440 -0.7078 -0.7059 -0.6036 -0.6000 -0.4472 -0.4435 0.0558 0.0603 0.5422 0.5482 1.4079 1.4254 1.7974 1.8109 1.9760 1.9836 2.1709 2.1881 2.4640 2.4749 2.6471 2.6651 2.8175 2.8238 3.0062 3.0155 3.2163 3.2388 3.3872 3.3913 3.5643 3.5729 3.7875 3.8035 4.0092 4.0187 5.6268 5.6310 5.8412 5.8603 6.0970 6.1109 7.2753 7.2786 7.3751 7.3806 7.7536 7.7553 8.0626 8.0724 8.4575 8.4654 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 0.3591 0.1203 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 = 0.0000-0.5032 0.0570 ( 9714 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2529 -11.2529 -10.6283 -10.6283 -8.6147 -8.6147 -8.4141 -8.4141 -8.3433 -8.3433 -8.2206 -8.2206 -8.0313 -8.0313 -7.8904 -7.8904 -7.7019 -7.7019 -7.6664 -7.6664 -4.3338 -4.3338 -3.0425 -3.0425 -1.1929 -1.1929 -0.6675 -0.6675 -0.5842 -0.5842 -0.3480 -0.3480 -0.1905 -0.1905 0.5878 0.5878 1.4372 1.4372 1.8553 1.8553 2.0316 2.0316 2.2047 2.2047 2.2599 2.2599 2.5577 2.5577 2.7274 2.7274 2.9168 2.9168 3.3233 3.3233 3.4996 3.4996 3.5548 3.5548 3.7375 3.7375 3.9761 3.9761 5.7371 5.7371 6.0432 6.0432 6.0676 6.0676 7.1735 7.1735 7.4622 7.4622 7.7193 7.7193 7.9446 7.9446 8.3851 8.3851 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5032 0.3133 ( 9731 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2490 -11.2488 -10.6081 -10.6080 -8.6432 -8.6072 -8.4683 -8.4060 -8.3636 -8.3455 -8.2101 -8.1749 -8.0511 -8.0452 -7.9055 -7.8982 -7.7602 -7.7586 -7.6531 -7.6526 -4.2372 -4.2365 -3.0147 -3.0140 -1.2082 -1.2075 -0.7284 -0.7268 -0.5272 -0.5252 -0.3484 -0.3462 -0.0552 -0.0515 0.4993 0.5000 1.4688 1.4768 1.8590 1.8642 1.8952 1.9006 2.1274 2.1357 2.3048 2.3242 2.6524 2.6545 2.7648 2.7822 2.8894 2.8987 3.2245 3.2364 3.4479 3.4600 3.6044 3.6110 3.7969 3.8062 3.9013 3.9089 5.7362 5.7404 5.9933 6.0144 6.0696 6.0909 7.0935 7.0964 7.4648 7.4674 7.6705 7.6744 7.8958 7.8988 8.2626 8.2688 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 0.9992 0.9989 0.0000 0.0000 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 = 0.0000-0.5032-0.4558 ( 9726 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2449 -11.2449 -10.5872 -10.5872 -8.6381 -8.6381 -8.4514 -8.4514 -8.3793 -8.3793 -8.1616 -8.1616 -8.0597 -8.0597 -7.9230 -7.9230 -7.8011 -7.8011 -7.6442 -7.6442 -4.1403 -4.1403 -2.9903 -2.9903 -1.2467 -1.2467 -0.7372 -0.7372 -0.4454 -0.4454 -0.3369 -0.3369 0.0651 0.0651 0.3936 0.3936 1.5141 1.5141 1.6911 1.6911 1.9358 1.9358 2.1289 2.1289 2.3523 2.3523 2.6243 2.6243 2.8162 2.8162 2.8820 2.8820 3.1523 3.1523 3.3981 3.3981 3.6676 3.6676 3.8252 3.8252 3.9200 3.9200 5.7389 5.7389 5.9718 5.9718 6.0613 6.0613 6.9830 6.9830 7.4822 7.4822 7.6685 7.6685 7.8089 7.8089 8.3412 8.3412 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 0.9990 0.9990 0.0000 0.0000 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 0.0283-0.0285 ( 9727 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3211 -11.3209 -10.5457 -10.5449 -8.6357 -8.6066 -8.4721 -8.4141 -8.3553 -8.3427 -8.2825 -8.2435 -7.9510 -7.9461 -7.8887 -7.8869 -7.6772 -7.6760 -7.6541 -7.6537 -4.2383 -4.2369 -3.3183 -3.3168 -1.1817 -1.1810 -0.7408 -0.7388 -0.6454 -0.6432 -0.5152 -0.5126 0.0980 0.1038 0.5833 0.5887 1.2792 1.2958 1.8140 1.8174 1.8832 1.8959 2.1625 2.1755 2.5560 2.5625 2.6858 2.6939 2.7562 2.7634 3.0808 3.0894 3.3047 3.3171 3.5215 3.5396 3.5904 3.6187 3.8075 3.8198 4.1167 4.1251 5.6268 5.6337 5.8685 5.8849 6.0784 6.0893 7.1971 7.2042 7.5063 7.5235 7.5720 7.5839 7.8597 7.8679 8.4491 8.4569 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 0.0699 0.0221 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 0.0283 0.2279 ( 9715 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3165 -11.3163 -10.5270 -10.5262 -8.6496 -8.6089 -8.4959 -8.4236 -8.3559 -8.3445 -8.2579 -8.2183 -7.9830 -7.9816 -7.9067 -7.8997 -7.7248 -7.7226 -7.6498 -7.6479 -4.0813 -4.0798 -3.3729 -3.3718 -1.2081 -1.2064 -0.8237 -0.8211 -0.5729 -0.5706 -0.4208 -0.4172 0.2069 0.2163 0.5260 0.5322 1.3146 1.3312 1.6984 1.7096 2.0019 2.0142 2.1311 2.1431 2.4602 2.4755 2.6726 2.6807 2.7847 2.7941 3.0599 3.0719 3.2646 3.2821 3.5434 3.5644 3.5995 3.6199 3.8684 3.8756 3.9625 3.9696 5.6020 5.6109 5.8589 5.8711 6.0626 6.0714 7.2121 7.2209 7.3386 7.3505 7.5948 7.5998 7.8225 7.8351 8.2779 8.2809 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 0.1320 0.0585 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 0.0283-0.5413 ( 9725 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3033 -11.3031 -10.5283 -10.5276 -8.6346 -8.6221 -8.4496 -8.4375 -8.3723 -8.3609 -8.2227 -8.2075 -8.0323 -8.0236 -7.9206 -7.9123 -7.7539 -7.7523 -7.6474 -7.6450 -4.1359 -4.1352 -3.1910 -3.1901 -1.2706 -1.2695 -0.7708 -0.7679 -0.5469 -0.5444 -0.3598 -0.3551 0.2218 0.2265 0.4610 0.4685 1.5092 1.5293 1.7075 1.7088 2.0279 2.0376 2.1152 2.1308 2.3078 2.3139 2.6273 2.6448 2.8162 2.8264 2.9380 2.9397 3.2207 3.2319 3.5054 3.5240 3.5978 3.6027 3.7644 3.7780 3.9247 3.9326 5.6070 5.6128 5.8302 5.8471 6.0715 6.0848 7.2267 7.2366 7.3514 7.3567 7.7450 7.7475 7.9838 7.9956 8.3676 8.3705 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 0.5563 0.2659 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 0.0283-0.2849 ( 9718 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3079 -11.3077 -10.5472 -10.5464 -8.6413 -8.6065 -8.4708 -8.3999 -8.3552 -8.3363 -8.2573 -8.2320 -7.9914 -7.9820 -7.9106 -7.9046 -7.7196 -7.7183 -7.6447 -7.6435 -4.2719 -4.2713 -3.1508 -3.1493 -1.2449 -1.2440 -0.7079 -0.7059 -0.6036 -0.5999 -0.4472 -0.4435 0.0558 0.0603 0.5422 0.5482 1.4079 1.4254 1.7974 1.8109 1.9760 1.9836 2.1709 2.1881 2.4640 2.4749 2.6471 2.6651 2.8175 2.8238 3.0062 3.0155 3.2163 3.2388 3.3872 3.3913 3.5643 3.5729 3.7875 3.8035 4.0092 4.0187 5.6269 5.6311 5.8411 5.8603 6.0970 6.1109 7.2753 7.2786 7.3751 7.3806 7.7536 7.7553 8.0626 8.0724 8.4575 8.4654 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 0.3595 0.1206 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 0.2798-0.0570 ( 9702 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2579 -11.2576 -10.6191 -10.6188 -8.6262 -8.6024 -8.4429 -8.3968 -8.3477 -8.3416 -8.2352 -8.2079 -8.0539 -8.0524 -7.8783 -7.8774 -7.7100 -7.7075 -7.6475 -7.6466 -4.3663 -4.3654 -2.9736 -2.9728 -1.1433 -1.1408 -0.7036 -0.7021 -0.5710 -0.5703 -0.4272 -0.4242 -0.1563 -0.1507 0.5401 0.5469 1.3283 1.3434 1.7083 1.7150 1.9328 1.9442 2.3006 2.3166 2.4507 2.4619 2.6717 2.6793 2.7448 2.7471 2.9204 2.9266 3.2347 3.2449 3.4946 3.5189 3.5641 3.5865 3.6690 3.6847 4.0288 4.0521 5.8018 5.8203 5.8483 5.8657 6.1312 6.1493 7.3123 7.3131 7.4275 7.4356 7.6308 7.6389 7.9033 7.9079 8.2863 8.2988 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 0.9103 0.7222 0.2484 0.0846 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 0.2798 0.1994 ( 9713 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2578 -11.2576 -10.5913 -10.5910 -8.6602 -8.6199 -8.4924 -8.4262 -8.3495 -8.3449 -8.1827 -8.1624 -8.0216 -8.0157 -7.8978 -7.8962 -7.7535 -7.7512 -7.7059 -7.7046 -4.1964 -4.1948 -3.0516 -3.0507 -1.1779 -1.1741 -0.6894 -0.6846 -0.4875 -0.4829 -0.4304 -0.4294 -0.0169 -0.0073 0.5305 0.5344 1.3217 1.3386 1.5607 1.5732 2.0729 2.0783 2.0928 2.1241 2.3397 2.3505 2.6929 2.7040 2.7889 2.7979 2.9225 2.9349 3.3223 3.3364 3.5102 3.5179 3.5408 3.5499 3.7647 3.7872 3.9273 3.9409 5.7904 5.7925 5.8429 5.8705 6.0697 6.0904 7.2197 7.2276 7.4568 7.4640 7.5977 7.6043 7.8022 7.8094 8.2249 8.2347 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 0.9591 0.9525 0.3298 0.0608 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 0.2798-0.5697 ( 9718 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2489 -11.2485 -10.5804 -10.5801 -8.6485 -8.6303 -8.4675 -8.4430 -8.3835 -8.3719 -8.1624 -8.1497 -8.0389 -8.0362 -7.9392 -7.9386 -7.7948 -7.7926 -7.6735 -7.6718 -4.1281 -4.1271 -2.9547 -2.9539 -1.2912 -1.2885 -0.7056 -0.7004 -0.4566 -0.4503 -0.4109 -0.4089 0.1420 0.1512 0.4005 0.4028 1.4330 1.4509 1.5831 1.5886 1.9387 1.9604 2.1091 2.1150 2.3230 2.3340 2.7013 2.7036 2.8573 2.8611 2.9109 2.9159 3.1855 3.1939 3.4542 3.4655 3.5441 3.5509 3.8020 3.8102 3.9612 3.9733 5.8150 5.8335 5.8439 5.8574 6.0973 6.1178 7.0993 7.1106 7.4394 7.4529 7.6695 7.6779 7.8670 7.8778 8.3568 8.3625 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 0.7936 0.4963 0.3144 0.1447 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 0.2798-0.3133 ( 9716 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2490 -11.2485 -10.6087 -10.6085 -8.6255 -8.6194 -8.4294 -8.4094 -8.3465 -8.3394 -8.2265 -8.2174 -8.0699 -8.0685 -7.9128 -7.9114 -7.7584 -7.7570 -7.6237 -7.6220 -4.2961 -4.2958 -2.8685 -2.8678 -1.2597 -1.2578 -0.7023 -0.6994 -0.5660 -0.5643 -0.4691 -0.4660 0.0304 0.0320 0.4491 0.4568 1.3978 1.4112 1.7079 1.7118 1.9244 1.9393 2.2541 2.2647 2.4467 2.4606 2.5976 2.6113 2.8515 2.8556 2.9574 2.9607 3.1308 3.1400 3.4618 3.4709 3.5256 3.5434 3.7285 3.7490 3.9959 4.0132 5.7888 5.8128 5.8909 5.8956 6.1451 6.1635 7.2476 7.2548 7.3960 7.4060 7.6629 7.6659 7.8865 7.8999 8.2770 8.2866 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 0.9633 0.8183 0.0143 0.0102 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 = 0.2500-0.4749 0.0285 ( 9724 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2432 -11.2427 -10.5948 -10.5942 -8.6052 -8.6031 -8.4116 -8.4016 -8.3516 -8.3399 -8.3063 -8.2897 -8.1694 -8.1620 -7.8473 -7.8460 -7.7279 -7.7264 -7.6437 -7.6415 -4.1371 -4.1362 -2.9064 -2.9056 -1.2185 -1.2166 -0.8697 -0.8682 -0.6050 -0.6033 -0.3127 -0.3104 -0.0807 -0.0777 0.5356 0.5418 1.3410 1.3432 1.7247 1.7291 2.0120 2.0199 2.1485 2.1576 2.3403 2.3495 2.6006 2.6077 2.7378 2.7494 3.0320 3.0441 3.2068 3.2243 3.4464 3.4627 3.5909 3.5965 3.7436 3.7540 3.9660 3.9795 5.8205 5.8375 5.9257 5.9430 6.1059 6.1262 7.1647 7.1693 7.3522 7.3561 7.4668 7.4745 7.6990 7.7066 8.4186 8.4232 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 0.7187 0.4223 0.0011 0.0003 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 = 0.2500-0.4749 0.2849 ( 9714 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2367 -11.2362 -10.5790 -10.5784 -8.6545 -8.6208 -8.4861 -8.4285 -8.3718 -8.3503 -8.2458 -8.2266 -8.0902 -8.0820 -7.8882 -7.8855 -7.7504 -7.7503 -7.7085 -7.7062 -4.0697 -4.0687 -2.8667 -2.8659 -1.2284 -1.2260 -0.6601 -0.6568 -0.5866 -0.5817 -0.2976 -0.2914 -0.2312 -0.2242 0.5889 0.5967 1.3820 1.3883 1.7530 1.7628 1.8148 1.8207 2.0902 2.1036 2.3090 2.3125 2.5452 2.5584 2.7642 2.7790 2.9607 2.9717 3.3366 3.3416 3.4354 3.4606 3.5499 3.5708 3.7747 3.7911 3.8908 3.9060 5.7853 5.7978 5.9450 5.9580 6.0354 6.0527 7.0904 7.0957 7.4165 7.4237 7.4665 7.4700 7.9881 8.0028 8.3733 8.3798 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 0.9715 0.9315 0.0003 0.0001 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 = 0.2500-0.4749-0.4843 ( 9710 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2323 -11.2316 -10.5572 -10.5563 -8.6724 -8.6444 -8.5041 -8.4612 -8.3946 -8.3837 -8.1952 -8.1860 -8.0724 -8.0635 -7.9352 -7.9317 -7.7948 -7.7934 -7.6968 -7.6941 -3.9561 -3.9551 -2.8348 -2.8341 -1.2774 -1.2759 -0.7047 -0.7011 -0.5263 -0.5241 -0.3234 -0.3189 -0.1009 -0.0943 0.5578 0.5661 1.3530 1.3582 1.7071 1.7180 1.8612 1.8683 1.9914 2.0022 2.3120 2.3338 2.4430 2.4518 2.7920 2.8013 3.0035 3.0169 3.3116 3.3216 3.3726 3.3885 3.6820 3.6950 3.8092 3.8222 3.8972 3.9145 5.8071 5.8250 5.9225 5.9405 6.0082 6.0322 6.9805 6.9874 7.4438 7.4478 7.5716 7.5755 7.8361 7.8389 8.5461 8.5537 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 0.8724 0.6469 0.0014 0.0004 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 = 0.2500-0.4749-0.2279 ( 9729 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2388 -11.2381 -10.5736 -10.5727 -8.6327 -8.6281 -8.4540 -8.4426 -8.3610 -8.3506 -8.2591 -8.2490 -8.1495 -8.1476 -7.8866 -7.8827 -7.7677 -7.7650 -7.6405 -7.6375 -4.0227 -4.0218 -2.8712 -2.8706 -1.2718 -1.2707 -0.8616 -0.8589 -0.5943 -0.5923 -0.3355 -0.3333 0.0389 0.0419 0.5019 0.5082 1.3261 1.3295 1.7163 1.7242 1.9970 2.0094 2.1016 2.1082 2.2991 2.3011 2.4540 2.4646 2.7681 2.7789 3.0890 3.1059 3.2747 3.2905 3.3734 3.4009 3.6819 3.6903 3.8168 3.8297 3.9290 3.9451 5.8239 5.8469 5.9298 5.9455 6.0881 6.1099 6.9999 7.0067 7.3654 7.3679 7.5331 7.5412 7.6306 7.6421 8.4687 8.4728 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 0.6661 0.2692 0.0008 0.0003 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 = 0.2500-0.2233-0.0000 ( 9722 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.3074 -11.3074 -10.5179 -10.5173 -8.6152 -8.6091 -8.4666 -8.4633 -8.3506 -8.3382 -8.3239 -8.3221 -8.0532 -8.0521 -7.8665 -7.8641 -7.7079 -7.7078 -7.6260 -7.6244 -3.9491 -3.9475 -3.3243 -3.3241 -1.2503 -1.2500 -0.8730 -0.8711 -0.6738 -0.6713 -0.4517 -0.4479 0.1838 0.1868 0.5560 0.5615 1.2750 1.2758 1.9213 1.9238 2.0765 2.0816 2.1607 2.1612 2.2580 2.2627 2.6539 2.6562 2.6789 2.6830 3.1401 3.1456 3.1729 3.1848 3.5745 3.5928 3.6055 3.6121 3.7456 3.7534 4.1810 4.1836 5.7326 5.7342 5.9541 5.9561 5.9763 5.9827 7.1153 7.1181 7.2700 7.2712 7.4808 7.4833 7.6155 7.6164 8.4369 8.4410 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 0.9994 0.9993 0.0001 0.0001 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 = 0.2500-0.2233 0.2564 ( 9721 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2977 -11.2976 -10.5100 -10.5093 -8.6507 -8.6222 -8.4955 -8.4527 -8.3640 -8.3406 -8.2809 -8.2767 -8.0321 -8.0296 -7.9304 -7.9215 -7.7154 -7.7135 -7.6576 -7.6554 -3.9569 -3.9555 -3.1972 -3.1963 -1.2880 -1.2869 -0.7751 -0.7710 -0.6556 -0.6519 -0.3916 -0.3876 0.0802 0.0822 0.6034 0.6130 1.3691 1.3733 1.8057 1.8138 2.0392 2.0502 2.1813 2.1898 2.2519 2.2600 2.5347 2.5443 2.7021 2.7046 3.1324 3.1468 3.2268 3.2491 3.4753 3.4995 3.6142 3.6198 3.6990 3.7054 4.0587 4.0665 5.7192 5.7231 5.9105 5.9269 5.9904 6.0053 7.1196 7.1218 7.3258 7.3318 7.4869 7.4910 7.8322 7.8390 8.3463 8.3499 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 0.9998 0.9997 0.0034 0.0010 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 = 0.2500-0.2233-0.5128 ( 9722 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2879 -11.2878 -10.5019 -10.5014 -8.6719 -8.6305 -8.5141 -8.4565 -8.3749 -8.3732 -8.2211 -8.2204 -8.0178 -8.0161 -7.9860 -7.9746 -7.7139 -7.7129 -7.7009 -7.6994 -3.9540 -3.9526 -3.0862 -3.0851 -1.3045 -1.3035 -0.7018 -0.7014 -0.6070 -0.6028 -0.3429 -0.3377 0.0113 0.0134 0.6342 0.6459 1.4731 1.4774 1.7720 1.7805 1.9028 1.9102 2.1668 2.1738 2.2630 2.2636 2.4157 2.4321 2.7188 2.7195 3.0847 3.0911 3.3754 3.3767 3.4051 3.4237 3.5108 3.5232 3.7213 3.7283 3.9685 3.9764 5.7014 5.7069 5.9039 5.9081 5.9911 5.9964 7.0546 7.0552 7.3773 7.3820 7.5068 7.5090 8.1371 8.1384 8.5166 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 0.9999 0.9999 0.0055 0.0041 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 = 0.2500-0.2233-0.2564 ( 9721 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2977 -11.2976 -10.5100 -10.5093 -8.6507 -8.6222 -8.4955 -8.4527 -8.3640 -8.3406 -8.2809 -8.2767 -8.0321 -8.0296 -7.9304 -7.9215 -7.7154 -7.7135 -7.6576 -7.6554 -3.9569 -3.9555 -3.1973 -3.1963 -1.2880 -1.2869 -0.7751 -0.7710 -0.6557 -0.6519 -0.3916 -0.3876 0.0802 0.0822 0.6034 0.6130 1.3691 1.3733 1.8057 1.8138 2.0391 2.0502 2.1813 2.1898 2.2519 2.2600 2.5347 2.5443 2.7021 2.7046 3.1324 3.1468 3.2268 3.2491 3.4753 3.4995 3.6142 3.6198 3.6990 3.7055 4.0587 4.0665 5.7192 5.7231 5.9105 5.9269 5.9904 6.0053 7.1196 7.1218 7.3258 7.3318 7.4869 7.4910 7.8322 7.8390 8.3463 8.3499 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 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6.0676 6.0676 7.1735 7.1735 7.4622 7.4622 7.7193 7.7193 7.9446 7.9446 8.3851 8.3851 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 0.9991 0.9991 0.0000 0.0000 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 =-0.5000-0.0565 0.3133 ( 9731 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2490 -11.2488 -10.6081 -10.6080 -8.6432 -8.6072 -8.4683 -8.4060 -8.3636 -8.3455 -8.2101 -8.1749 -8.0512 -8.0452 -7.9055 -7.8982 -7.7602 -7.7586 -7.6531 -7.6526 -4.2372 -4.2365 -3.0147 -3.0140 -1.2082 -1.2075 -0.7284 -0.7268 -0.5271 -0.5252 -0.3484 -0.3462 -0.0552 -0.0515 0.4993 0.5000 1.4688 1.4768 1.8590 1.8642 1.8952 1.9006 2.1274 2.1356 2.3048 2.3242 2.6524 2.6545 2.7647 2.7822 2.8894 2.8987 3.2245 3.2364 3.4479 3.4600 3.6044 3.6110 3.7969 3.8062 3.9014 3.9089 5.7362 5.7405 5.9933 6.0144 6.0696 6.0909 7.0935 7.0964 7.4648 7.4675 7.6705 7.6744 7.8958 7.8988 8.2626 8.2688 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 0.9992 0.9989 0.0000 0.0000 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 =-0.5000-0.0565-0.4558 ( 9726 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2449 -11.2449 -10.5872 -10.5872 -8.6381 -8.6381 -8.4514 -8.4514 -8.3793 -8.3793 -8.1616 -8.1616 -8.0597 -8.0597 -7.9230 -7.9230 -7.8011 -7.8011 -7.6442 -7.6442 -4.1403 -4.1403 -2.9903 -2.9903 -1.2467 -1.2467 -0.7372 -0.7372 -0.4454 -0.4454 -0.3369 -0.3369 0.0651 0.0651 0.3936 0.3936 1.5141 1.5141 1.6911 1.6911 1.9358 1.9358 2.1289 2.1289 2.3523 2.3523 2.6243 2.6243 2.8162 2.8162 2.8820 2.8820 3.1523 3.1523 3.3981 3.3981 3.6675 3.6675 3.8252 3.8252 3.9200 3.9200 5.7390 5.7390 5.9718 5.9718 6.0613 6.0613 6.9830 6.9830 7.4822 7.4822 7.6685 7.6685 7.8089 7.8089 8.3412 8.3412 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 0.9990 0.9990 0.0000 0.0000 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 0.1951 0.0285 ( 9724 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2432 -11.2427 -10.5948 -10.5942 -8.6052 -8.6031 -8.4116 -8.4016 -8.3516 -8.3399 -8.3063 -8.2897 -8.1694 -8.1620 -7.8473 -7.8460 -7.7280 -7.7264 -7.6437 -7.6415 -4.1371 -4.1362 -2.9064 -2.9056 -1.2185 -1.2166 -0.8697 -0.8682 -0.6050 -0.6033 -0.3127 -0.3104 -0.0807 -0.0777 0.5356 0.5418 1.3410 1.3432 1.7247 1.7291 2.0120 2.0199 2.1485 2.1576 2.3403 2.3495 2.6006 2.6077 2.7378 2.7494 3.0320 3.0441 3.2068 3.2243 3.4464 3.4627 3.5909 3.5965 3.7436 3.7540 3.9660 3.9795 5.8205 5.8376 5.9257 5.9430 6.1059 6.1261 7.1647 7.1692 7.3522 7.3561 7.4668 7.4745 7.6990 7.7066 8.4186 8.4232 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 0.7184 0.4218 0.0011 0.0003 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 0.1951 0.2849 ( 9714 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2367 -11.2362 -10.5790 -10.5784 -8.6545 -8.6208 -8.4861 -8.4285 -8.3718 -8.3503 -8.2458 -8.2266 -8.0902 -8.0820 -7.8882 -7.8855 -7.7505 -7.7503 -7.7085 -7.7062 -4.0697 -4.0687 -2.8667 -2.8659 -1.2284 -1.2260 -0.6601 -0.6568 -0.5866 -0.5817 -0.2976 -0.2914 -0.2312 -0.2242 0.5889 0.5967 1.3820 1.3883 1.7530 1.7627 1.8148 1.8207 2.0902 2.1036 2.3090 2.3125 2.5452 2.5584 2.7642 2.7790 2.9607 2.9717 3.3366 3.3416 3.4354 3.4606 3.5499 3.5708 3.7746 3.7911 3.8908 3.9060 5.7853 5.7978 5.9450 5.9580 6.0354 6.0527 7.0904 7.0957 7.4165 7.4237 7.4665 7.4700 7.9881 8.0028 8.3733 8.3798 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 0.9715 0.9314 0.0003 0.0001 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 0.1951-0.4843 ( 9710 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2323 -11.2316 -10.5572 -10.5563 -8.6724 -8.6444 -8.5041 -8.4612 -8.3946 -8.3837 -8.1952 -8.1860 -8.0724 -8.0635 -7.9351 -7.9317 -7.7948 -7.7934 -7.6967 -7.6941 -3.9561 -3.9551 -2.8348 -2.8341 -1.2774 -1.2759 -0.7047 -0.7011 -0.5262 -0.5241 -0.3234 -0.3190 -0.1009 -0.0943 0.5578 0.5661 1.3530 1.3582 1.7070 1.7180 1.8612 1.8683 1.9914 2.0022 2.3120 2.3338 2.4430 2.4518 2.7920 2.8013 3.0035 3.0169 3.3116 3.3216 3.3727 3.3885 3.6820 3.6950 3.8092 3.8222 3.8972 3.9145 5.8071 5.8251 5.9225 5.9404 6.0082 6.0322 6.9805 6.9874 7.4438 7.4478 7.5716 7.5755 7.8361 7.8389 8.5461 8.5537 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 0.8722 0.6465 0.0014 0.0004 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 0.1951-0.2279 ( 9729 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2388 -11.2381 -10.5736 -10.5727 -8.6327 -8.6281 -8.4540 -8.4426 -8.3610 -8.3506 -8.2591 -8.2490 -8.1495 -8.1476 -7.8866 -7.8827 -7.7677 -7.7650 -7.6405 -7.6375 -4.0227 -4.0218 -2.8712 -2.8706 -1.2718 -1.2707 -0.8616 -0.8589 -0.5943 -0.5922 -0.3355 -0.3333 0.0389 0.0419 0.5019 0.5082 1.3261 1.3295 1.7163 1.7242 1.9970 2.0094 2.1016 2.1082 2.2991 2.3011 2.4540 2.4646 2.7681 2.7789 3.0890 3.1059 3.2747 3.2905 3.3734 3.4009 3.6818 3.6903 3.8168 3.8297 3.9291 3.9451 5.8239 5.8469 5.9298 5.9455 6.0881 6.1099 6.9999 7.0066 7.3654 7.3679 7.5331 7.5412 7.6306 7.6421 8.4687 8.4728 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 0.6658 0.2689 0.0008 0.0003 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 =-0.5000-0.5597 0.1139 ( 9694 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2329 -11.2329 -10.5582 -10.5582 -8.5943 -8.5943 -8.4402 -8.4402 -8.3392 -8.3392 -8.3196 -8.3196 -8.2978 -8.2978 -7.7922 -7.7922 -7.7485 -7.7485 -7.6558 -7.6558 -3.9278 -3.9278 -2.7610 -2.7610 -1.2543 -1.2543 -1.0888 -1.0888 -0.5633 -0.5633 -0.2238 -0.2238 -0.0544 -0.0544 0.4980 0.4980 1.2550 1.2550 1.4715 1.4715 2.0788 2.0788 2.2927 2.2927 2.3542 2.3542 2.5963 2.5963 2.7989 2.7989 2.9707 2.9707 3.1107 3.1107 3.3022 3.3022 3.8284 3.8284 3.8564 3.8564 3.9141 3.9141 5.8300 5.8300 5.9547 5.9547 6.1230 6.1230 7.0973 7.0973 7.1551 7.1551 7.4431 7.4431 7.5336 7.5336 8.6306 8.6306 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 0.5592 0.5592 0.0001 0.0001 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 =-0.5000-0.5597 0.3703 ( 9694 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2260 -11.2258 -10.5418 -10.5416 -8.6457 -8.6373 -8.4805 -8.4598 -8.4085 -8.3674 -8.3157 -8.2923 -8.1606 -8.1603 -7.8317 -7.8267 -7.7809 -7.7772 -7.7036 -7.7008 -3.8493 -3.8491 -2.7106 -2.7103 -1.2803 -1.2785 -0.9119 -0.9078 -0.5667 -0.5633 -0.2813 -0.2754 -0.1357 -0.1282 0.5823 0.5854 1.2246 1.2266 1.5575 1.5661 1.9735 1.9874 2.1477 2.1515 2.2757 2.2876 2.4206 2.4295 2.7485 2.7573 3.0882 3.0922 3.2684 3.2876 3.3401 3.3590 3.6744 3.6757 3.8575 3.8581 3.9777 3.9841 5.8299 5.8341 5.9470 5.9582 6.0542 6.0645 6.9632 6.9660 7.2803 7.2824 7.4888 7.4983 7.7373 7.7527 8.5743 8.5784 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 0.5609 0.4847 0.0002 0.0001 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 =-0.5000-0.5597-0.3989 ( 9716 PWs) bands (ev): -59.1359 -59.1359 -33.5742 -33.5742 -32.8344 -32.8344 -32.5031 -32.5031 -24.9218 -24.9218 -11.2188 -11.2188 -10.5247 -10.5247 -8.6816 -8.6816 -8.5054 -8.5054 -8.4104 -8.4104 -8.2482 -8.2482 -8.0694 -8.0694 -7.8968 -7.8968 -7.7972 -7.7972 -7.7514 -7.7514 -3.7714 -3.7714 -2.6621 -2.6621 -1.2814 -1.2814 -0.6430 -0.6430 -0.5657 -0.5657 -0.4617 -0.4617 -0.1716 -0.1716 0.6629 0.6629 1.1900 1.1900 1.7055 1.7055 1.8337 1.8337 2.0317 2.0317 2.0798 2.0798 2.4385 2.4385 2.8198 2.8198 3.1463 3.1463 3.2690 3.2690 3.3564 3.3564 3.6389 3.6389 3.8323 3.8323 4.0121 4.0121 5.8391 5.8391 5.9642 5.9642 5.9891 5.9891 6.9128 6.9128 7.2974 7.2974 7.5509 7.5509 8.0738 8.0738 8.8039 8.8039 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 0.3943 0.3943 0.0001 0.0001 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 5.8333 ev ! total energy = -379.35812164 Ry Harris-Foulkes estimate = -379.35812164 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.31906150 Ry hartree contribution = 114.11499392 Ry xc contribution = -76.22288668 Ry ewald contribution = -239.93043777 Ry smearing contrib. (-TS) = -0.00072961 Ry convergence has been achieved in 14 iterations Writing output data file KVP2S7.save init_run : 19.46s CPU 11.15s WALL ( 1 calls) electrons : 554.88s CPU 347.41s WALL ( 1 calls) Called by init_run: wfcinit : 15.91s CPU 8.49s WALL ( 1 calls) potinit : 0.56s CPU 0.50s WALL ( 1 calls) Called by electrons: c_bands : 426.31s CPU 278.60s WALL ( 15 calls) sum_band : 110.64s CPU 59.24s WALL ( 15 calls) v_of_rho : 1.08s CPU 0.57s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 1.00s CPU 0.53s WALL ( 15 calls) newd : 16.26s CPU 8.63s WALL ( 15 calls) mix_rho : 0.95s CPU 0.49s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.38s CPU 0.72s WALL ( 1116 calls) cegterg : 408.88s CPU 269.53s WALL ( 540 calls) Called by sum_band: sum_band:bec : 22.48s CPU 11.42s WALL ( 540 calls) addusdens : 11.14s CPU 6.95s WALL ( 15 calls) Called by *egterg: h_psi : 300.49s CPU 182.06s WALL ( 2172 calls) s_psi : 21.06s CPU 12.97s WALL ( 2172 calls) g_psi : 0.21s CPU 0.12s WALL ( 1596 calls) cdiaghg : 70.18s CPU 59.17s WALL ( 2100 calls) cegterg:over : 9.50s CPU 8.11s WALL ( 1596 calls) cegterg:upda : 7.52s CPU 4.99s WALL ( 1596 calls) cegterg:last : 1.65s CPU 1.69s WALL ( 540 calls) cdiaghg:chol : 2.72s CPU 2.22s WALL ( 2100 calls) cdiaghg:inve : 1.58s CPU 1.50s WALL ( 2100 calls) cdiaghg:para : 4.57s CPU 3.91s WALL ( 4200 calls) Called by h_psi: h_psi:vloc : 254.86s CPU 153.98s WALL ( 2172 calls) h_psi:vnl : 45.28s CPU 27.89s WALL ( 2172 calls) add_vuspsi : 25.76s CPU 15.60s WALL ( 2172 calls) General routines calbec : 29.40s CPU 17.34s WALL ( 2712 calls) fft : 3.52s CPU 1.86s WALL ( 459 calls) ffts : 0.19s CPU 0.12s WALL ( 120 calls) fftw : 302.20s CPU 178.50s WALL ( 578532 calls) interpolate : 0.74s CPU 0.39s WALL ( 120 calls) Parallel routines fft_scatter : 228.95s CPU 136.62s WALL ( 579111 calls) PWSCF : 9m47.04s CPU 6m15.86s WALL This run was terminated on: 6:50:49 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=