Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:42 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), running on 72 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 k-point group (pool) 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 60 43 11 4301 2612 366 Max 61 44 12 4310 2647 376 Sum 4373 3141 853 310053 189259 26767 bravais-lattice index = 14 lattice parameter (alat) = 14.0350 a.u. unit-cell volume = 3961.5292 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 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)= 14.034995 celldm(2)= 1.002020 celldm(3)= 1.743585 celldm(4)= 0.572113 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.002020 0.000000 ) a(3) = ( 0.000000 0.997527 1.430045 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.997984 -0.696143 ) b(3) = ( 0.000000 0.000000 0.699278 ) PseudoPot. # 1 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2330928), wk = 0.0740741 k( 3) = ( 0.0000000 0.3326615 -0.2320477), wk = 0.0740741 k( 4) = ( 0.0000000 0.3326615 0.0010451), wk = 0.0740741 k( 5) = ( 0.0000000 0.3326615 -0.4651406), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.2330928), wk = 0.0740741 k( 8) = ( 0.3333333 0.3326615 -0.2320477), wk = 0.0740741 k( 9) = ( 0.3333333 0.3326615 0.0010451), wk = 0.0740741 k( 10) = ( 0.3333333 0.3326615 -0.4651406), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.2330928), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3326615 0.2320477), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3326615 -0.0010451), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3326615 0.4651406), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 310053 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 189259 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.82 Mb ( 670, 178) NL pseudopotentials 1.90 Mb ( 335, 372) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4308) G-vector shells 0.03 Mb ( 4205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.28 Mb ( 670, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.02 Mb ( 372, 2, 178) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 147.92219, renormalised to 148.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 7.4 total cpu time spent up to now is 48.4 secs total energy = -920.24301802 Ry Harris-Foulkes estimate = -920.54699993 Ry estimated scf accuracy < 0.45386163 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 4.6 total cpu time spent up to now is 70.1 secs total energy = -920.30655547 Ry Harris-Foulkes estimate = -920.50049280 Ry estimated scf accuracy < 0.35674398 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.9 secs total energy = -920.39897550 Ry Harris-Foulkes estimate = -920.41513573 Ry estimated scf accuracy < 0.03645526 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 8.1 total cpu time spent up to now is 110.1 secs total energy = -920.40685214 Ry Harris-Foulkes estimate = -920.40692316 Ry estimated scf accuracy < 0.00094121 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-07, avg # of iterations = 10.4 total cpu time spent up to now is 137.6 secs total energy = -920.40703475 Ry Harris-Foulkes estimate = -920.40702157 Ry estimated scf accuracy < 0.00001010 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 157.7 secs total energy = -920.40703969 Ry Harris-Foulkes estimate = -920.40703919 Ry estimated scf accuracy < 0.00000105 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.7 secs total energy = -920.40704009 Ry Harris-Foulkes estimate = -920.40704004 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 191.2 secs total energy = -920.40704015 Ry Harris-Foulkes estimate = -920.40704015 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 208.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23657 PWs) bands (ev): -25.9429 -25.9429 -25.9426 -25.9426 -25.9423 -25.9423 -25.9420 -25.9420 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9345 -17.9345 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.5457 -11.5457 -11.4365 -11.4365 -10.8503 -10.8503 -10.8316 -10.8316 -10.8202 -10.8202 -10.8086 -10.8086 -10.7955 -10.7955 -10.7844 -10.7844 -10.6036 -10.6036 -10.4315 -10.4315 -10.4197 -10.4197 -10.4180 -10.4180 -9.6006 -9.6006 -9.5989 -9.5989 -9.5834 -9.5834 -9.5818 -9.5818 -9.3456 -9.3456 -9.3432 -9.3432 -9.3370 -9.3370 -9.3341 -9.3341 -9.3273 -9.3273 -9.3191 -9.3191 -9.3058 -9.3058 -9.3022 -9.3022 -4.1762 -4.1762 -3.8790 -3.8790 -0.8735 -0.8735 -0.8471 -0.8471 -0.8164 -0.8164 -0.7189 -0.7189 -0.6550 -0.6550 -0.4847 -0.4847 0.1508 0.1508 0.2660 0.2660 0.2785 0.2785 0.4875 0.4875 0.6257 0.6257 0.9243 0.9243 1.0999 1.0999 1.1985 1.1985 1.2178 1.2178 1.3759 1.3759 1.5313 1.5313 1.5856 1.5856 1.6069 1.6069 1.6867 1.6867 1.7170 1.7170 1.7241 1.7241 1.8452 1.8452 1.8460 1.8460 1.8586 1.8586 1.9124 1.9124 1.9755 1.9755 2.0847 2.0847 2.2018 2.2018 2.2104 2.2104 2.2501 2.2501 2.3582 2.3582 2.5296 2.5296 2.5578 2.5578 4.2325 4.2325 5.2447 5.2447 7.2627 7.2627 7.8144 7.8144 8.0989 8.0989 8.1314 8.1314 8.3086 8.3086 8.4393 8.4393 8.7631 8.7631 9.0348 9.0348 9.0433 9.0433 9.1475 9.1475 9.3403 9.3403 9.4921 9.4921 9.6445 9.6446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2331 ( 23653 PWs) bands (ev): -25.9428 -25.9428 -25.9427 -25.9427 -25.9422 -25.9422 -25.9421 -25.9421 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.5215 -11.5215 -11.4674 -11.4674 -10.8398 -10.8398 -10.8270 -10.8270 -10.8175 -10.8175 -10.8105 -10.8105 -10.8026 -10.8026 -10.7942 -10.7942 -10.5573 -10.5573 -10.4703 -10.4703 -10.4209 -10.4209 -10.4193 -10.4193 -9.5983 -9.5983 -9.5955 -9.5955 -9.5854 -9.5854 -9.5834 -9.5834 -9.3435 -9.3435 -9.3421 -9.3421 -9.3327 -9.3327 -9.3315 -9.3315 -9.3240 -9.3240 -9.3211 -9.3211 -9.3117 -9.3117 -9.3070 -9.3070 -4.1062 -4.1062 -3.9579 -3.9579 -0.8349 -0.8349 -0.7975 -0.7975 -0.7778 -0.7778 -0.7591 -0.7591 -0.7018 -0.7018 -0.6228 -0.6228 0.1887 0.1887 0.2530 0.2530 0.3818 0.3818 0.5714 0.5714 0.6209 0.6209 0.8519 0.8519 1.0516 1.0516 1.1739 1.1739 1.4208 1.4208 1.4602 1.4602 1.4691 1.4691 1.5664 1.5664 1.6023 1.6023 1.6768 1.6768 1.6989 1.6989 1.7935 1.7935 1.8262 1.8262 1.8524 1.8524 1.8666 1.8666 1.8893 1.8893 2.0265 2.0265 2.0900 2.0900 2.1130 2.1130 2.1536 2.1536 2.2079 2.2079 2.3860 2.3860 2.4312 2.4312 2.4801 2.4801 4.5038 4.5038 4.9980 4.9980 7.5679 7.5679 7.9975 7.9975 8.2070 8.2070 8.2888 8.2888 8.3521 8.3521 8.4451 8.4451 8.5594 8.5594 8.6901 8.6901 8.8251 8.8251 9.1652 9.1652 9.2866 9.2866 9.3984 9.3984 9.5743 9.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3327-0.2320 ( 23633 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9423 -25.9423 -25.9422 -25.9422 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4847 -11.4847 -11.4503 -11.4503 -10.9414 -10.9414 -10.9253 -10.9253 -10.7944 -10.7944 -10.7711 -10.7711 -10.7609 -10.7609 -10.7538 -10.7538 -10.5039 -10.5039 -10.4767 -10.4767 -10.4696 -10.4696 -10.4584 -10.4584 -9.5949 -9.5949 -9.5929 -9.5929 -9.5827 -9.5827 -9.5810 -9.5810 -9.3410 -9.3410 -9.3394 -9.3394 -9.3294 -9.3294 -9.3271 -9.3271 -9.3235 -9.3235 -9.3153 -9.3153 -9.3106 -9.3106 -9.3056 -9.3056 -4.0178 -4.0178 -3.9407 -3.9407 -1.0383 -1.0383 -1.0037 -1.0037 -0.6249 -0.6249 -0.5810 -0.5810 -0.5506 -0.5506 -0.4480 -0.4480 0.3782 0.3782 0.4073 0.4073 0.4412 0.4412 0.5082 0.5082 0.6875 0.6875 0.8331 0.8331 1.0105 1.0105 1.1219 1.1219 1.1661 1.1661 1.2220 1.2220 1.2613 1.2613 1.3933 1.3933 1.4593 1.4593 1.4904 1.4904 1.6019 1.6019 1.6198 1.6198 1.7933 1.7933 1.8947 1.8947 1.9506 1.9506 1.9766 1.9766 2.0213 2.0213 2.0874 2.0874 2.1386 2.1386 2.1795 2.1795 2.2233 2.2233 2.3517 2.3517 2.3747 2.3747 2.4331 2.4331 4.7812 4.7812 5.0309 5.0309 7.7208 7.7208 7.8458 7.8458 8.0776 8.0776 8.5879 8.5879 8.6557 8.6557 8.7728 8.7728 8.9278 8.9278 8.9681 8.9681 9.0376 9.0376 9.3532 9.3532 9.5031 9.5031 9.6345 9.6345 9.8264 9.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3327 0.0010 ( 23665 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9424 -25.9424 -25.9421 -25.9421 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4995 -11.4995 -11.4376 -11.4376 -10.9173 -10.9173 -10.8779 -10.8779 -10.8243 -10.8243 -10.8111 -10.8111 -10.7794 -10.7794 -10.7560 -10.7560 -10.5139 -10.5139 -10.4662 -10.4662 -10.4632 -10.4632 -10.4426 -10.4426 -9.5957 -9.5957 -9.5939 -9.5939 -9.5835 -9.5835 -9.5802 -9.5802 -9.3416 -9.3416 -9.3395 -9.3395 -9.3339 -9.3339 -9.3316 -9.3316 -9.3213 -9.3213 -9.3126 -9.3126 -9.3102 -9.3102 -9.3016 -9.3016 -4.0554 -4.0554 -3.9019 -3.9019 -0.9269 -0.9269 -0.8672 -0.8672 -0.7681 -0.7681 -0.6449 -0.6449 -0.5759 -0.5759 -0.5203 -0.5203 0.3188 0.3188 0.3812 0.3812 0.4223 0.4223 0.5304 0.5304 0.6364 0.6364 0.7637 0.7637 1.0309 1.0309 1.1519 1.1519 1.3079 1.3079 1.3419 1.3419 1.3939 1.3939 1.4840 1.4840 1.5231 1.5231 1.5495 1.5495 1.6318 1.6318 1.6956 1.6956 1.7026 1.7026 1.8241 1.8241 1.8619 1.8619 1.8881 1.8881 1.9268 1.9268 2.0445 2.0445 2.1281 2.1281 2.1339 2.1339 2.1963 2.1963 2.3286 2.3286 2.4105 2.4105 2.4399 2.4399 4.6594 4.6594 5.1568 5.1568 7.7833 7.7833 7.9979 7.9979 8.1980 8.1980 8.4047 8.4047 8.6057 8.6057 8.6301 8.6301 8.7597 8.7597 9.0861 9.0861 9.1994 9.1994 9.4396 9.4396 9.4672 9.4672 9.5610 9.5610 9.7696 9.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3327-0.4651 ( 23620 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9423 -25.9423 -25.9422 -25.9422 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4819 -11.4819 -11.4537 -11.4537 -10.9423 -10.9423 -10.9195 -10.9195 -10.7955 -10.7955 -10.7714 -10.7714 -10.7645 -10.7645 -10.7539 -10.7539 -10.5121 -10.5121 -10.4726 -10.4726 -10.4670 -10.4670 -10.4562 -10.4562 -9.5953 -9.5953 -9.5931 -9.5931 -9.5829 -9.5829 -9.5802 -9.5802 -9.3413 -9.3413 -9.3386 -9.3386 -9.3296 -9.3296 -9.3276 -9.3276 -9.3231 -9.3231 -9.3168 -9.3168 -9.3113 -9.3113 -9.3038 -9.3038 -4.0175 -4.0175 -3.9411 -3.9411 -1.0283 -1.0283 -0.9989 -0.9989 -0.6376 -0.6376 -0.5629 -0.5629 -0.5333 -0.5333 -0.5037 -0.5037 0.3768 0.3768 0.3892 0.3892 0.4565 0.4565 0.5550 0.5550 0.6939 0.6939 0.7752 0.7752 1.0268 1.0268 1.1463 1.1463 1.1824 1.1824 1.2323 1.2323 1.2833 1.2833 1.3911 1.3911 1.4375 1.4375 1.4735 1.4735 1.5754 1.5754 1.6151 1.6151 1.8157 1.8157 1.8782 1.8782 1.9234 1.9234 1.9883 1.9883 2.0257 2.0257 2.1071 2.1071 2.1172 2.1172 2.1986 2.1986 2.2414 2.2414 2.3394 2.3394 2.3531 2.3531 2.4449 2.4449 4.7791 4.7791 5.0326 5.0326 7.7159 7.7159 7.8845 7.8845 8.0949 8.0949 8.5105 8.5105 8.7228 8.7228 8.7914 8.7914 8.9240 8.9240 8.9769 8.9769 9.0888 9.0888 9.2033 9.2033 9.4922 9.4922 9.5922 9.5922 9.8087 9.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 23672 PWs) bands (ev): -25.9427 -25.9427 -25.9424 -25.9424 -25.9424 -25.9424 -25.9421 -25.9421 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4958 -11.4958 -11.4329 -11.4329 -10.9078 -10.9078 -10.8642 -10.8642 -10.8236 -10.8236 -10.8115 -10.8115 -10.7927 -10.7927 -10.7713 -10.7713 -10.5122 -10.5122 -10.4736 -10.4736 -10.4720 -10.4720 -10.4387 -10.4387 -9.5965 -9.5965 -9.5932 -9.5932 -9.5827 -9.5827 -9.5793 -9.5793 -9.3412 -9.3412 -9.3386 -9.3386 -9.3345 -9.3345 -9.3301 -9.3301 -9.3198 -9.3198 -9.3144 -9.3144 -9.3091 -9.3091 -9.3037 -9.3037 -4.0478 -4.0478 -3.8938 -3.8938 -0.8989 -0.8989 -0.8501 -0.8501 -0.7633 -0.7633 -0.6287 -0.6287 -0.5938 -0.5938 -0.5132 -0.5132 0.3221 0.3221 0.4092 0.4092 0.4248 0.4248 0.5366 0.5366 0.6438 0.6438 0.7786 0.7786 1.0344 1.0344 1.1065 1.1065 1.3135 1.3135 1.3422 1.3422 1.3687 1.3687 1.4667 1.4667 1.5194 1.5194 1.5635 1.5635 1.6082 1.6082 1.6917 1.6917 1.7374 1.7374 1.8080 1.8080 1.8490 1.8490 1.8807 1.8807 1.9269 1.9269 2.0348 2.0348 2.0827 2.0827 2.1100 2.1100 2.1670 2.1670 2.3120 2.3120 2.3766 2.3766 2.4161 2.4161 4.6958 4.6958 5.1837 5.1837 7.8447 7.8447 7.9986 7.9986 8.2103 8.2103 8.3391 8.3391 8.7047 8.7047 8.7294 8.7294 8.8035 8.8035 9.0879 9.0879 9.1934 9.1934 9.4698 9.4698 9.4921 9.4921 9.5796 9.5796 9.7770 9.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2331 ( 23621 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9423 -25.9423 -25.9422 -25.9422 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4794 -11.4794 -11.4476 -11.4476 -10.9344 -10.9344 -10.9140 -10.9140 -10.7901 -10.7901 -10.7796 -10.7796 -10.7702 -10.7702 -10.7636 -10.7636 -10.5085 -10.5085 -10.4824 -10.4824 -10.4698 -10.4698 -10.4583 -10.4583 -9.5945 -9.5945 -9.5892 -9.5892 -9.5849 -9.5849 -9.5809 -9.5809 -9.3394 -9.3394 -9.3356 -9.3356 -9.3308 -9.3308 -9.3278 -9.3278 -9.3205 -9.3205 -9.3165 -9.3165 -9.3125 -9.3125 -9.3082 -9.3082 -4.0100 -4.0100 -3.9329 -3.9329 -1.0082 -1.0082 -0.9772 -0.9772 -0.6215 -0.6215 -0.5862 -0.5862 -0.5354 -0.5354 -0.4837 -0.4837 0.3865 0.3865 0.4156 0.4156 0.4600 0.4600 0.5498 0.5498 0.6954 0.6954 0.7856 0.7856 1.0234 1.0234 1.1273 1.1273 1.1848 1.1848 1.2511 1.2511 1.2808 1.2808 1.3619 1.3619 1.4261 1.4261 1.5309 1.5309 1.5772 1.5772 1.5891 1.5891 1.7908 1.7908 1.8495 1.8495 1.9235 1.9235 1.9681 1.9681 2.0069 2.0069 2.0680 2.0680 2.1062 2.1062 2.1763 2.1763 2.2128 2.2128 2.3163 2.3163 2.3430 2.3430 2.4188 2.4188 4.8157 4.8157 5.0623 5.0623 7.7413 7.7413 7.8927 7.8927 8.1162 8.1162 8.6026 8.6026 8.7122 8.7122 8.8385 8.8385 8.9538 8.9538 8.9961 8.9961 9.1168 9.1168 9.2424 9.2424 9.5277 9.5277 9.6262 9.6262 9.7872 9.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3327-0.2320 ( 23658 PWs) bands (ev): -25.9426 -25.9426 -25.9424 -25.9424 -25.9424 -25.9424 -25.9423 -25.9423 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9347 -17.9347 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4507 -11.4507 -11.4314 -11.4314 -10.9072 -10.9072 -10.8938 -10.8938 -10.8428 -10.8428 -10.8272 -10.8272 -10.7881 -10.7881 -10.7691 -10.7691 -10.5193 -10.5193 -10.5127 -10.5127 -10.4559 -10.4559 -10.4395 -10.4395 -9.5910 -9.5910 -9.5878 -9.5878 -9.5834 -9.5834 -9.5793 -9.5793 -9.3377 -9.3377 -9.3348 -9.3348 -9.3296 -9.3296 -9.3273 -9.3273 -9.3154 -9.3154 -9.3124 -9.3124 -9.3092 -9.3092 -9.3040 -9.3040 -3.9378 -3.9378 -3.8978 -3.8978 -0.8779 -0.8779 -0.8550 -0.8550 -0.6905 -0.6905 -0.6029 -0.6029 -0.5023 -0.5023 -0.4791 -0.4791 0.3053 0.3053 0.3856 0.3856 0.5410 0.5410 0.5729 0.5729 0.7648 0.7648 0.8082 0.8082 0.9928 0.9928 1.0505 1.0505 1.0997 1.0997 1.1539 1.1539 1.3474 1.3474 1.3806 1.3806 1.4538 1.4538 1.4834 1.4834 1.6008 1.6008 1.6552 1.6552 1.7029 1.7029 1.7616 1.7616 1.8301 1.8301 1.8694 1.8694 1.8987 1.8987 1.9504 1.9504 2.0267 2.0267 2.0446 2.0446 2.1236 2.1236 2.2135 2.2135 2.3302 2.3302 2.3726 2.3726 5.0281 5.0281 5.1465 5.1465 8.0892 8.0892 8.1809 8.1809 8.4651 8.4651 8.5915 8.5915 8.8800 8.8800 9.0307 9.0307 9.1255 9.1255 9.2516 9.2516 9.2904 9.2904 9.4815 9.4815 9.6675 9.6675 9.6962 9.6962 9.9387 9.9388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3327 0.0010 ( 23673 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9424 -25.9424 -25.9422 -25.9422 -18.9441 -18.9441 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9347 -17.9347 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8644 -17.8644 -11.4612 -11.4612 -11.4261 -11.4261 -10.8766 -10.8766 -10.8474 -10.8474 -10.8336 -10.8336 -10.8255 -10.8255 -10.8193 -10.8193 -10.8104 -10.8104 -10.5527 -10.5527 -10.5455 -10.5455 -10.4331 -10.4331 -10.4063 -10.4063 -9.5921 -9.5921 -9.5888 -9.5888 -9.5828 -9.5828 -9.5787 -9.5787 -9.3397 -9.3397 -9.3369 -9.3369 -9.3312 -9.3312 -9.3280 -9.3280 -9.3144 -9.3144 -9.3100 -9.3100 -9.3073 -9.3073 -9.3020 -9.3020 -3.9581 -3.9581 -3.8784 -3.8784 -0.7588 -0.7588 -0.7304 -0.7304 -0.7044 -0.7044 -0.6427 -0.6427 -0.6291 -0.6291 -0.5512 -0.5512 0.1968 0.1968 0.2798 0.2798 0.5858 0.5858 0.6274 0.6274 0.8054 0.8054 0.8677 0.8677 1.0301 1.0301 1.1339 1.1339 1.1585 1.1585 1.2007 1.2007 1.2723 1.2723 1.4041 1.4041 1.4538 1.4538 1.4837 1.4837 1.5583 1.5583 1.6591 1.6591 1.7030 1.7030 1.7361 1.7361 1.8160 1.8160 1.8402 1.8402 1.8720 1.8720 1.9021 1.9021 1.9915 1.9915 2.0692 2.0692 2.0952 2.0952 2.1423 2.1423 2.3519 2.3519 2.4808 2.4808 4.9621 4.9621 5.2105 5.2105 8.2099 8.2099 8.3723 8.3723 8.4355 8.4355 8.5996 8.5996 8.7302 8.7302 8.8068 8.8068 8.9747 8.9747 9.1085 9.1085 9.4560 9.4560 9.5714 9.5714 9.6542 9.6542 9.7612 9.7612 10.0194 10.0194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3327-0.4651 ( 23665 PWs) bands (ev): -25.9426 -25.9426 -25.9425 -25.9425 -25.9424 -25.9424 -25.9423 -25.9423 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9347 -17.9347 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4495 -11.4495 -11.4330 -11.4330 -10.9105 -10.9105 -10.8837 -10.8837 -10.8416 -10.8416 -10.8277 -10.8277 -10.7887 -10.7887 -10.7766 -10.7766 -10.5233 -10.5233 -10.5134 -10.5134 -10.4547 -10.4547 -10.4349 -10.4349 -9.5910 -9.5910 -9.5888 -9.5888 -9.5829 -9.5829 -9.5789 -9.5789 -9.3371 -9.3371 -9.3350 -9.3350 -9.3295 -9.3295 -9.3277 -9.3277 -9.3170 -9.3170 -9.3126 -9.3126 -9.3073 -9.3073 -9.3042 -9.3042 -3.9378 -3.9378 -3.8980 -3.8980 -0.8616 -0.8616 -0.8423 -0.8423 -0.6893 -0.6893 -0.6076 -0.6076 -0.5285 -0.5285 -0.4968 -0.4968 0.3088 0.3088 0.3874 0.3874 0.5326 0.5326 0.5900 0.5900 0.7600 0.7600 0.8053 0.8053 1.0014 1.0014 1.0782 1.0782 1.1281 1.1281 1.1592 1.1592 1.3528 1.3528 1.3741 1.3741 1.4491 1.4491 1.4905 1.4905 1.5788 1.5788 1.6310 1.6310 1.6809 1.6809 1.7553 1.7553 1.8272 1.8272 1.8535 1.8535 1.8798 1.8798 1.9561 1.9561 2.0343 2.0343 2.0594 2.0594 2.1249 2.1249 2.2236 2.2236 2.3380 2.3380 2.3776 2.3776 5.0227 5.0227 5.1529 5.1529 8.1380 8.1380 8.1839 8.1839 8.4816 8.4816 8.5845 8.5845 8.8524 8.8524 9.0088 9.0088 9.1127 9.1127 9.2259 9.2259 9.3031 9.3031 9.4977 9.4977 9.6161 9.6161 9.6702 9.6702 9.9192 9.9193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2331 ( 23621 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9423 -25.9423 -25.9422 -25.9422 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9346 -17.9346 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4794 -11.4794 -11.4476 -11.4476 -10.9344 -10.9344 -10.9140 -10.9140 -10.7901 -10.7901 -10.7796 -10.7796 -10.7702 -10.7702 -10.7636 -10.7636 -10.5085 -10.5085 -10.4824 -10.4824 -10.4698 -10.4698 -10.4583 -10.4583 -9.5945 -9.5945 -9.5892 -9.5892 -9.5849 -9.5849 -9.5809 -9.5809 -9.3394 -9.3394 -9.3356 -9.3356 -9.3308 -9.3308 -9.3278 -9.3278 -9.3205 -9.3205 -9.3165 -9.3165 -9.3125 -9.3125 -9.3082 -9.3082 -4.0100 -4.0100 -3.9329 -3.9329 -1.0082 -1.0082 -0.9772 -0.9772 -0.6215 -0.6215 -0.5862 -0.5862 -0.5353 -0.5353 -0.4837 -0.4837 0.3865 0.3865 0.4157 0.4157 0.4600 0.4600 0.5498 0.5498 0.6954 0.6954 0.7856 0.7856 1.0234 1.0234 1.1273 1.1273 1.1848 1.1848 1.2511 1.2511 1.2808 1.2808 1.3618 1.3618 1.4261 1.4261 1.5309 1.5309 1.5772 1.5772 1.5891 1.5891 1.7908 1.7908 1.8495 1.8495 1.9235 1.9235 1.9680 1.9680 2.0070 2.0070 2.0680 2.0680 2.1062 2.1062 2.1763 2.1763 2.2128 2.2128 2.3163 2.3163 2.3430 2.3430 2.4188 2.4188 4.8157 4.8157 5.0623 5.0623 7.7413 7.7413 7.8927 7.8927 8.1162 8.1162 8.6026 8.6026 8.7122 8.7122 8.8385 8.8385 8.9538 8.9538 8.9961 8.9961 9.1168 9.1168 9.2424 9.2424 9.5278 9.5278 9.6262 9.6263 9.7873 9.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3327 0.2320 ( 23658 PWs) bands (ev): -25.9426 -25.9426 -25.9424 -25.9424 -25.9424 -25.9424 -25.9423 -25.9423 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9347 -17.9347 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4507 -11.4507 -11.4314 -11.4314 -10.9071 -10.9071 -10.8938 -10.8938 -10.8428 -10.8428 -10.8271 -10.8271 -10.7881 -10.7881 -10.7691 -10.7691 -10.5193 -10.5193 -10.5127 -10.5127 -10.4559 -10.4559 -10.4395 -10.4395 -9.5910 -9.5910 -9.5878 -9.5878 -9.5834 -9.5834 -9.5793 -9.5793 -9.3377 -9.3377 -9.3348 -9.3348 -9.3296 -9.3296 -9.3273 -9.3273 -9.3154 -9.3154 -9.3124 -9.3124 -9.3092 -9.3092 -9.3040 -9.3040 -3.9378 -3.9378 -3.8978 -3.8978 -0.8779 -0.8779 -0.8550 -0.8550 -0.6905 -0.6905 -0.6029 -0.6029 -0.5023 -0.5023 -0.4791 -0.4791 0.3053 0.3053 0.3856 0.3856 0.5410 0.5410 0.5729 0.5729 0.7648 0.7648 0.8082 0.8082 0.9928 0.9928 1.0505 1.0505 1.0997 1.0997 1.1539 1.1539 1.3474 1.3474 1.3806 1.3806 1.4538 1.4538 1.4834 1.4834 1.6008 1.6008 1.6552 1.6552 1.7029 1.7029 1.7616 1.7616 1.8301 1.8301 1.8694 1.8694 1.8987 1.8987 1.9504 1.9504 2.0267 2.0267 2.0446 2.0446 2.1236 2.1236 2.2135 2.2135 2.3302 2.3302 2.3726 2.3726 5.0281 5.0281 5.1465 5.1465 8.0892 8.0892 8.1809 8.1809 8.4651 8.4651 8.5915 8.5915 8.8800 8.8800 9.0307 9.0307 9.1255 9.1255 9.2516 9.2516 9.2904 9.2904 9.4815 9.4815 9.6675 9.6675 9.6962 9.6962 9.9387 9.9388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3327-0.0010 ( 23673 PWs) bands (ev): -25.9427 -25.9427 -25.9425 -25.9425 -25.9424 -25.9424 -25.9422 -25.9422 -18.9441 -18.9441 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9347 -17.9347 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8644 -17.8644 -11.4612 -11.4612 -11.4261 -11.4261 -10.8766 -10.8766 -10.8474 -10.8474 -10.8336 -10.8336 -10.8254 -10.8254 -10.8193 -10.8193 -10.8104 -10.8104 -10.5527 -10.5527 -10.5455 -10.5455 -10.4331 -10.4331 -10.4063 -10.4063 -9.5921 -9.5921 -9.5888 -9.5888 -9.5828 -9.5828 -9.5787 -9.5787 -9.3397 -9.3397 -9.3369 -9.3369 -9.3312 -9.3312 -9.3280 -9.3280 -9.3144 -9.3144 -9.3100 -9.3100 -9.3073 -9.3073 -9.3020 -9.3020 -3.9581 -3.9581 -3.8784 -3.8784 -0.7588 -0.7588 -0.7304 -0.7304 -0.7044 -0.7044 -0.6427 -0.6427 -0.6291 -0.6291 -0.5512 -0.5512 0.1968 0.1968 0.2798 0.2798 0.5858 0.5858 0.6274 0.6274 0.8054 0.8054 0.8677 0.8677 1.0301 1.0301 1.1339 1.1339 1.1585 1.1585 1.2007 1.2007 1.2723 1.2723 1.4041 1.4041 1.4538 1.4538 1.4837 1.4837 1.5583 1.5583 1.6591 1.6591 1.7030 1.7030 1.7361 1.7361 1.8160 1.8160 1.8402 1.8402 1.8720 1.8720 1.9021 1.9021 1.9915 1.9915 2.0692 2.0692 2.0952 2.0952 2.1423 2.1423 2.3519 2.3519 2.4808 2.4808 4.9621 4.9621 5.2105 5.2105 8.2099 8.2099 8.3723 8.3723 8.4355 8.4355 8.5996 8.5996 8.7302 8.7302 8.8068 8.8068 8.9747 8.9747 9.1085 9.1085 9.4560 9.4560 9.5714 9.5714 9.6542 9.6542 9.7612 9.7612 10.0194 10.0194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3327 0.4651 ( 23665 PWs) bands (ev): -25.9426 -25.9426 -25.9425 -25.9425 -25.9424 -25.9424 -25.9423 -25.9423 -18.9440 -18.9440 -18.9440 -18.9440 -18.9422 -18.9422 -18.9422 -18.9422 -17.9347 -17.9347 -17.9346 -17.9346 -17.9334 -17.9334 -17.9333 -17.9333 -17.8644 -17.8644 -17.8643 -17.8643 -11.4495 -11.4495 -11.4330 -11.4330 -10.9105 -10.9105 -10.8837 -10.8837 -10.8416 -10.8416 -10.8276 -10.8276 -10.7886 -10.7886 -10.7767 -10.7767 -10.5233 -10.5233 -10.5134 -10.5134 -10.4547 -10.4547 -10.4349 -10.4349 -9.5910 -9.5910 -9.5888 -9.5888 -9.5829 -9.5829 -9.5789 -9.5789 -9.3371 -9.3371 -9.3350 -9.3350 -9.3295 -9.3295 -9.3277 -9.3277 -9.3170 -9.3170 -9.3126 -9.3126 -9.3073 -9.3073 -9.3042 -9.3042 -3.9378 -3.9378 -3.8980 -3.8980 -0.8616 -0.8616 -0.8423 -0.8423 -0.6893 -0.6893 -0.6076 -0.6076 -0.5285 -0.5285 -0.4968 -0.4968 0.3088 0.3088 0.3874 0.3874 0.5326 0.5326 0.5900 0.5900 0.7600 0.7600 0.8053 0.8053 1.0014 1.0014 1.0782 1.0782 1.1281 1.1281 1.1592 1.1592 1.3528 1.3528 1.3741 1.3741 1.4491 1.4491 1.4905 1.4905 1.5788 1.5788 1.6310 1.6310 1.6809 1.6809 1.7553 1.7553 1.8272 1.8272 1.8535 1.8535 1.8798 1.8798 1.9561 1.9561 2.0343 2.0343 2.0594 2.0594 2.1249 2.1249 2.2236 2.2236 2.3380 2.3380 2.3776 2.3776 5.0227 5.0227 5.1529 5.1529 8.1380 8.1380 8.1839 8.1839 8.4816 8.4816 8.5845 8.5845 8.8524 8.8524 9.0088 9.0088 9.1127 9.1127 9.2259 9.2259 9.3031 9.3031 9.4977 9.4977 9.6161 9.6161 9.6702 9.6703 9.9191 9.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2935 ev ! total energy = -920.40704016 Ry Harris-Foulkes estimate = -920.40704016 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.11091631 Ry hartree contribution = 240.04824397 Ry xc contribution = -246.10998933 Ry ewald contribution = -549.23437849 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2SnBr6.save init_run : 6.04s CPU 6.31s WALL ( 1 calls) electrons : 193.32s CPU 198.42s WALL ( 1 calls) Called by init_run: wfcinit : 5.19s CPU 5.32s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 169.79s CPU 173.27s WALL ( 10 calls) sum_band : 21.65s CPU 22.48s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.73s CPU 2.54s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.35s WALL ( 294 calls) cegterg : 164.62s CPU 167.98s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.35s WALL ( 140 calls) addusdens : 1.30s CPU 1.93s WALL ( 10 calls) Called by *egterg: h_psi : 100.10s CPU 101.38s WALL ( 798 calls) s_psi : 8.77s CPU 8.76s WALL ( 798 calls) g_psi : 0.17s CPU 0.17s WALL ( 644 calls) cdiaghg : 38.76s CPU 39.04s WALL ( 770 calls) cegterg:over : 8.67s CPU 8.68s WALL ( 644 calls) cegterg:upda : 6.68s CPU 6.68s WALL ( 644 calls) cegterg:last : 2.51s CPU 2.53s WALL ( 140 calls) cdiaghg:chol : 1.93s CPU 2.00s WALL ( 770 calls) cdiaghg:inve : 1.62s CPU 1.55s WALL ( 770 calls) cdiaghg:para : 3.09s CPU 3.19s WALL ( 1540 calls) Called by h_psi: h_psi:vloc : 83.65s CPU 84.72s WALL ( 798 calls) h_psi:vnl : 16.03s CPU 16.26s WALL ( 798 calls) add_vuspsi : 7.67s CPU 7.89s WALL ( 798 calls) General routines calbec : 11.22s CPU 11.25s WALL ( 938 calls) fft : 0.38s CPU 0.41s WALL ( 304 calls) ffts : 0.05s CPU 0.06s WALL ( 80 calls) fftw : 94.64s CPU 95.69s WALL ( 320004 calls) interpolate : 0.13s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 48.16s CPU 48.93s WALL ( 320388 calls) PWSCF : 3m30.72s CPU 3m39.52s WALL This run was terminated on: 4:25:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=