Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 66 18 7189 3456 500 Max 108 67 19 7194 3487 503 Sum 3885 2403 657 258923 125065 18037 bravais-lattice index = 14 lattice parameter (alat) = 10.8124 a.u. unit-cell volume = 2618.2227 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.812445 celldm(2)= 1.287187 celldm(3)= 1.609137 celldm(4)= 0.000000 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 1.287187 0.000000 ) a(3) = ( 0.000000 0.000000 1.609137 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.776888 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621451 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) B 3.00 10.81100 B( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6435937 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045686 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6435937 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8045686 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6435937 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8045686 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6435937 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8045686 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2071504), wk = 0.0333333 k( 3) = ( 0.0000000 0.1942219 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1942219 0.2071504), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3884438 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3884438 0.2071504), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2071504), wk = 0.0666667 k( 9) = ( 0.2000000 0.1942219 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1942219 0.2071504), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3884438 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3884438 0.2071504), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2071504), wk = 0.0666667 k( 15) = ( 0.4000000 0.1942219 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1942219 0.2071504), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3884438 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3884438 0.2071504), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 258923 G-vectors FFT dimensions: ( 64, 80, 100) Smooth grid: 125065 G-vectors FFT dimensions: ( 50, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.92 Mb ( 904, 212) NL pseudopotentials 2.87 Mb ( 452, 416) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 7194) G-vector shells 0.03 Mb ( 3618) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.70 Mb ( 904, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 2.69 Mb ( 416, 2, 212) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.99095, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 44.8 secs total energy = -1271.58239819 Ry Harris-Foulkes estimate = -1273.24874788 Ry estimated scf accuracy < 2.29344028 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.9 total cpu time spent up to now is 82.1 secs total energy = -1272.16419039 Ry Harris-Foulkes estimate = -1272.98839604 Ry estimated scf accuracy < 1.60039806 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 107.8 secs total energy = -1272.43135120 Ry Harris-Foulkes estimate = -1272.53270805 Ry estimated scf accuracy < 1.66775543 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 129.3 secs total energy = -1272.39985335 Ry Harris-Foulkes estimate = -1272.60887206 Ry estimated scf accuracy < 12.13259894 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 152.3 secs total energy = -1272.51765718 Ry Harris-Foulkes estimate = -1272.51863279 Ry estimated scf accuracy < 0.03218716 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 4.9 total cpu time spent up to now is 178.5 secs total energy = -1272.51535593 Ry Harris-Foulkes estimate = -1272.52082987 Ry estimated scf accuracy < 0.25933754 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 200.1 secs total energy = -1272.51826341 Ry Harris-Foulkes estimate = -1272.51851566 Ry estimated scf accuracy < 0.01045291 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 2.8 total cpu time spent up to now is 222.3 secs total energy = -1272.51841117 Ry Harris-Foulkes estimate = -1272.51842321 Ry estimated scf accuracy < 0.00024797 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.2 total cpu time spent up to now is 244.9 secs total energy = -1272.51841730 Ry Harris-Foulkes estimate = -1272.51841825 Ry estimated scf accuracy < 0.00005087 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 265.9 secs total energy = -1272.51841849 Ry Harris-Foulkes estimate = -1272.51841861 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 293.2 secs total energy = -1272.51841867 Ry Harris-Foulkes estimate = -1272.51841874 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 317.2 secs total energy = -1272.51841868 Ry Harris-Foulkes estimate = -1272.51841869 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 338.5 secs total energy = -1272.51841869 Ry Harris-Foulkes estimate = -1272.51841869 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 358.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15569 PWs) bands (ev): -22.2232 -22.2232 -22.1973 -22.1973 -22.1762 -22.1762 -22.1685 -22.1685 -20.7082 -20.7082 -20.7011 -20.7011 -20.6933 -20.6933 -20.6920 -20.6920 -20.6818 -20.6818 -20.6811 -20.6811 -20.6644 -20.6644 -20.6643 -20.6643 -20.2661 -20.2661 -20.2599 -20.2599 -20.2440 -20.2440 -20.2412 -20.2412 -8.1152 -8.1152 -8.1099 -8.1099 -8.1092 -8.1092 -8.1074 -8.1074 -8.0982 -8.0982 -8.0973 -8.0973 -8.0922 -8.0922 -8.0899 -8.0899 -6.0070 -6.0070 -5.9660 -5.9660 -5.9648 -5.9648 -5.9500 -5.9500 -5.9487 -5.9487 -5.9483 -5.9483 -5.9250 -5.9250 -5.9230 -5.9230 -5.9224 -5.9224 -5.9060 -5.9060 -5.9044 -5.9044 -5.9015 -5.9015 -5.6224 -5.6224 -5.4391 -5.4391 -5.3631 -5.3631 -5.2327 -5.2327 -4.2292 -4.2292 -4.1823 -4.1823 -4.1292 -4.1292 -4.1087 -4.1087 -4.0958 -4.0958 -4.0449 -4.0449 -4.0416 -4.0416 -3.9993 -3.9993 -3.9312 -3.9312 -3.9171 -3.9171 -3.9093 -3.9093 -3.8848 -3.8848 -2.3530 -2.3530 -2.3308 -2.3308 -2.0400 -2.0400 -1.9877 -1.9877 -1.7300 -1.7300 -1.6994 -1.6994 -1.6935 -1.6935 -1.6385 -1.6385 -1.5966 -1.5966 -1.3593 -1.3593 -1.2955 -1.2955 -1.2767 -1.2767 -1.2295 -1.2295 -1.1192 -1.1192 -1.0538 -1.0538 -0.9810 -0.9810 -0.9803 -0.9803 -0.9248 -0.9248 -0.8970 -0.8970 -0.8391 -0.8391 -0.4867 -0.4867 -0.2477 -0.2477 -0.2246 -0.2246 -0.2072 -0.2072 -0.1607 -0.1607 -0.1463 -0.1463 -0.0352 -0.0352 -0.0336 -0.0336 0.0171 0.0171 0.0356 0.0356 0.0364 0.0364 0.0542 0.0542 0.0760 0.0760 0.4506 0.4506 0.5797 0.5797 0.8887 0.8887 6.4880 6.4880 6.7080 6.7080 6.8582 6.8582 7.3511 7.3511 8.0130 8.0130 8.0132 8.0132 8.3018 8.3018 8.4959 8.4959 8.9663 8.9663 9.1093 9.1093 9.2624 9.2624 9.3800 9.3800 11.3600 11.3600 11.6861 11.6861 12.5072 12.5072 12.6362 12.6362 12.7249 12.7249 13.6849 13.6850 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2072 ( 15641 PWs) bands (ev): -22.2172 -22.2172 -22.2043 -22.2043 -22.1739 -22.1739 -22.1700 -22.1700 -20.7066 -20.7066 -20.7031 -20.7031 -20.6928 -20.6928 -20.6921 -20.6921 -20.6817 -20.6817 -20.6813 -20.6813 -20.6644 -20.6644 -20.6643 -20.6643 -20.2609 -20.2609 -20.2549 -20.2549 -20.2499 -20.2499 -20.2455 -20.2455 -8.1137 -8.1137 -8.1112 -8.1112 -8.1071 -8.1071 -8.1047 -8.1047 -8.0987 -8.0987 -8.0981 -8.0981 -8.0943 -8.0943 -8.0918 -8.0918 -5.9967 -5.9967 -5.9707 -5.9707 -5.9561 -5.9561 -5.9503 -5.9503 -5.9467 -5.9467 -5.9390 -5.9390 -5.9356 -5.9356 -5.9285 -5.9285 -5.9190 -5.9190 -5.9176 -5.9176 -5.9044 -5.9044 -5.9029 -5.9029 -5.5900 -5.5900 -5.5080 -5.5080 -5.3108 -5.3108 -5.2548 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12.5655 13.1147 13.1147 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1942-0.0000 ( 15647 PWs) bands (ev): -22.2175 -22.2175 -22.1968 -22.1968 -22.1793 -22.1793 -22.1715 -22.1715 -20.7081 -20.7081 -20.6991 -20.6991 -20.6978 -20.6978 -20.6899 -20.6899 -20.6812 -20.6812 -20.6806 -20.6806 -20.6650 -20.6650 -20.6649 -20.6649 -20.2656 -20.2656 -20.2613 -20.2613 -20.2433 -20.2433 -20.2414 -20.2414 -8.1133 -8.1133 -8.1112 -8.1112 -8.1080 -8.1080 -8.1041 -8.1041 -8.1012 -8.1012 -8.0971 -8.0971 -8.0931 -8.0931 -8.0901 -8.0901 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0.8176 6.4586 6.4586 6.7554 6.7554 6.8489 6.8489 7.2191 7.2191 7.9828 7.9828 8.1273 8.1273 8.2132 8.2132 8.5608 8.5608 8.7467 8.7467 8.9937 8.9937 9.1793 9.1793 9.2663 9.2663 11.8630 11.8630 12.0284 12.0284 12.1776 12.1776 12.7096 12.7096 13.0879 13.0879 13.2888 13.2889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1942 0.2072 ( 15613 PWs) bands (ev): -22.2122 -22.2122 -22.2016 -22.2016 -22.1778 -22.1778 -22.1735 -22.1735 -20.7066 -20.7066 -20.7029 -20.7029 -20.6943 -20.6943 -20.6911 -20.6911 -20.6810 -20.6810 -20.6807 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-0.8566 -0.8566 -0.2521 -0.2521 -0.2416 -0.2416 -0.1661 -0.1661 -0.1572 -0.1572 -0.0921 -0.0921 -0.0487 -0.0487 -0.0259 -0.0259 -0.0024 -0.0024 0.0057 0.0057 0.0171 0.0171 0.0445 0.0445 0.0562 0.0562 0.2140 0.2140 0.4880 0.4880 0.5570 0.5570 0.6745 0.6745 6.6380 6.6380 6.7796 6.7796 6.8780 6.8780 7.1230 7.1230 8.0426 8.0426 8.1569 8.1569 8.3038 8.3038 8.4963 8.4963 8.6253 8.6253 8.7444 8.7444 9.1279 9.1279 9.2062 9.2062 11.9768 11.9768 12.0401 12.0401 12.3576 12.3576 12.5716 12.5716 12.9844 12.9844 13.1989 13.1989 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 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0.0000 0.0000 0.0000 k = 0.0000-0.3884 0.0000 ( 15652 PWs) bands (ev): -22.2044 -22.2044 -22.2044 -22.2044 -22.1780 -22.1780 -22.1780 -22.1780 -20.7053 -20.7053 -20.7053 -20.7053 -20.6924 -20.6924 -20.6924 -20.6924 -20.6803 -20.6803 -20.6803 -20.6803 -20.6656 -20.6656 -20.6656 -20.6656 -20.2638 -20.2638 -20.2638 -20.2638 -20.2420 -20.2420 -20.2420 -20.2420 -8.1105 -8.1105 -8.1105 -8.1105 -8.1070 -8.1070 -8.1070 -8.1070 -8.0987 -8.0987 -8.0987 -8.0987 -8.0923 -8.0923 -8.0923 -8.0923 -5.9811 -5.9811 -5.9811 -5.9811 -5.9562 -5.9562 -5.9562 -5.9562 -5.9358 -5.9358 -5.9358 -5.9358 -5.9291 -5.9291 -5.9291 -5.9291 -5.9145 -5.9145 -5.9145 -5.9145 -5.9058 -5.9058 -5.9058 -5.9058 -5.4722 -5.4722 -5.4722 -5.4722 -5.3716 -5.3716 -5.3716 -5.3716 -4.1604 -4.1604 -4.1604 -4.1604 -4.0960 -4.0960 -4.0960 -4.0960 -4.0508 -4.0508 -4.0508 -4.0508 -4.0483 -4.0483 -4.0483 -4.0483 -4.0044 -4.0044 -4.0044 -4.0044 -3.8977 -3.8977 -3.8977 -3.8977 -2.1436 -2.1436 -2.1436 -2.1436 -1.9203 -1.9203 -1.9203 -1.9203 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13.1878 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 15624 PWs) bands (ev): -22.2170 -22.2170 -22.1931 -22.1931 -22.1788 -22.1788 -22.1698 -22.1698 -20.7069 -20.7069 -20.7002 -20.7002 -20.6939 -20.6939 -20.6916 -20.6916 -20.6833 -20.6833 -20.6828 -20.6828 -20.6702 -20.6702 -20.6681 -20.6681 -20.2653 -20.2653 -20.2604 -20.2604 -20.2435 -20.2435 -20.2413 -20.2413 -8.1140 -8.1140 -8.1106 -8.1106 -8.1072 -8.1072 -8.1062 -8.1062 -8.1003 -8.1003 -8.0973 -8.0973 -8.0922 -8.0922 -8.0905 -8.0905 -5.9976 -5.9976 -5.9640 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6.7591 6.7591 6.8365 6.8365 7.1922 7.1922 7.9414 7.9414 7.9888 7.9888 8.2854 8.2854 8.4341 8.4341 8.7661 8.7661 8.9909 8.9909 9.0962 9.0962 9.3595 9.3595 12.0983 12.0983 12.1933 12.1933 12.6719 12.6719 12.9816 12.9816 13.0186 13.0186 13.4726 13.4726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2072 ( 15640 PWs) bands (ev): -22.2114 -22.2114 -22.1995 -22.1995 -22.1763 -22.1763 -22.1717 -22.1717 -20.7054 -20.7054 -20.7021 -20.7021 -20.6930 -20.6930 -20.6918 -20.6918 -20.6835 -20.6835 -20.6832 -20.6832 -20.6696 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-0.2662 -0.2662 -0.2571 -0.2571 -0.2014 -0.2014 -0.1887 -0.1887 -0.0938 -0.0938 -0.0499 -0.0499 -0.0295 -0.0295 -0.0206 -0.0206 -0.0051 -0.0051 0.0090 0.0090 0.0205 0.0205 0.0419 0.0419 0.2585 0.2585 0.5109 0.5109 0.6217 0.6217 0.7253 0.7253 6.7335 6.7335 6.7966 6.7966 6.8863 6.8863 7.1266 7.1266 7.9293 7.9293 8.0853 8.0853 8.3054 8.3054 8.4869 8.4869 8.5623 8.5623 8.8585 8.8585 9.0684 9.0684 9.1626 9.1626 12.3641 12.3641 12.4430 12.4430 12.7114 12.7114 12.7323 12.7323 12.8593 12.8593 13.0819 13.0819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1942-0.0000 ( 15619 PWs) bands (ev): -22.2122 -22.2122 -22.1934 -22.1934 -22.1806 -22.1806 -22.1722 -22.1722 -20.7080 -20.7080 -20.6992 -20.6992 -20.6967 -20.6967 -20.6906 -20.6906 -20.6829 -20.6829 -20.6823 -20.6823 -20.6697 -20.6697 -20.6685 -20.6685 -20.2648 -20.2648 -20.2613 -20.2613 -20.2429 -20.2429 -20.2414 -20.2414 -8.1136 -8.1136 -8.1105 -8.1105 -8.1071 -8.1071 -8.1035 -8.1035 -8.1017 -8.1017 -8.0970 -8.0970 -8.0925 -8.0925 -8.0909 -8.0909 -5.9907 -5.9907 -5.9653 -5.9653 -5.9615 -5.9615 -5.9514 -5.9514 -5.9470 -5.9470 -5.9374 -5.9374 -5.9335 -5.9335 -5.9236 -5.9236 -5.9164 -5.9164 -5.9127 -5.9127 -5.9079 -5.9079 -5.9040 -5.9040 -5.5351 -5.5351 -5.3927 -5.3927 -5.3425 -5.3425 -5.2888 -5.2888 -4.1865 -4.1865 -4.1486 -4.1486 -4.1217 -4.1217 -4.0880 -4.0880 -4.0813 -4.0813 -4.0498 -4.0498 -4.0425 -4.0425 -3.9979 -3.9979 -3.9873 -3.9873 -3.9683 -3.9683 -3.8836 -3.8836 -3.8770 -3.8770 -2.3394 -2.3394 -2.3084 -2.3084 -2.1889 -2.1889 -1.8183 -1.8183 -1.8045 -1.8045 -1.7929 -1.7929 -1.6550 -1.6550 -1.6283 -1.6283 -1.5617 -1.5617 -1.5502 -1.5502 -1.4736 -1.4736 -1.3981 -1.3981 -1.2708 -1.2708 -1.1701 -1.1701 -1.0679 -1.0679 -1.0154 -1.0154 -0.9687 -0.9687 -0.9495 -0.9495 -0.8993 -0.8993 -0.8799 -0.8799 -0.2768 -0.2768 -0.2607 -0.2607 -0.2016 -0.2016 -0.1858 -0.1858 -0.1103 -0.1103 -0.0609 -0.0609 -0.0411 -0.0411 -0.0024 -0.0024 0.0053 0.0053 0.0088 0.0088 0.0389 0.0389 0.0460 0.0460 0.2177 0.2177 0.5553 0.5553 0.6235 0.6235 0.8089 0.8089 6.5875 6.5875 6.7044 6.7044 6.8214 6.8214 7.0045 7.0045 7.9149 7.9149 8.1060 8.1060 8.2366 8.2366 8.5202 8.5202 8.6303 8.6303 8.9756 8.9756 9.1289 9.1289 9.3629 9.3629 12.2953 12.2953 12.3116 12.3116 12.5129 12.5129 12.9537 12.9537 13.1898 13.1898 13.2609 13.2609 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1942 0.2072 ( 15619 PWs) bands (ev): -22.2072 -22.2072 -22.1974 -22.1974 -22.1792 -22.1792 -22.1746 -22.1746 -20.7062 -20.7062 -20.7021 -20.7021 -20.6946 -20.6946 -20.6917 -20.6917 -20.6828 -20.6828 -20.6823 -20.6823 -20.6694 -20.6694 -20.6687 -20.6687 -20.2597 -20.2597 -20.2567 -20.2567 -20.2481 -20.2481 -20.2458 -20.2458 -8.1124 -8.1124 -8.1097 -8.1097 -8.1062 -8.1062 -8.1040 -8.1040 -8.1008 -8.1008 -8.0976 -8.0976 -8.0939 -8.0939 -8.0922 -8.0922 -5.9875 -5.9875 -5.9749 -5.9749 -5.9548 -5.9548 -5.9460 -5.9460 -5.9429 -5.9429 -5.9390 -5.9390 -5.9312 -5.9312 -5.9262 -5.9262 -5.9198 -5.9198 -5.9146 -5.9146 -5.9086 -5.9086 -5.9058 -5.9058 -5.5068 -5.5068 -5.4404 -5.4404 -5.3208 -5.3208 -5.2965 -5.2965 -4.1733 -4.1733 -4.1529 -4.1529 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3884 0.0000 ( 15638 PWs) bands (ev): -22.2012 -22.2012 -22.2011 -22.2011 -22.1778 -22.1778 -22.1778 -22.1778 -20.7056 -20.7056 -20.7056 -20.7056 -20.6925 -20.6925 -20.6925 -20.6925 -20.6822 -20.6822 -20.6822 -20.6822 -20.6691 -20.6691 -20.6691 -20.6691 -20.2633 -20.2633 -20.2632 -20.2632 -20.2419 -20.2419 -20.2419 -20.2419 -8.1126 -8.1126 -8.1111 -8.1111 -8.1051 -8.1051 -8.1050 -8.1050 -8.1001 -8.1001 -8.0969 -8.0969 -8.0924 -8.0924 -8.0923 -8.0923 -5.9776 -5.9776 -5.9753 -5.9753 -5.9572 -5.9572 -5.9569 -5.9569 -5.9467 -5.9467 -5.9309 -5.9309 -5.9249 -5.9249 -5.9225 -5.9225 -5.9188 -5.9188 -5.9133 -5.9133 -5.9080 -5.9080 -5.9064 -5.9064 -5.4414 -5.4414 -5.4383 -5.4383 -5.3517 -5.3517 -5.3409 -5.3409 -4.1479 -4.1479 -4.1413 -4.1413 -4.0938 -4.0938 -4.0933 -4.0933 -4.0762 -4.0762 -4.0735 -4.0735 -4.0238 -4.0238 -4.0210 -4.0210 -4.0110 -4.0110 -4.0048 -4.0048 -3.8825 -3.8825 -3.8806 -3.8806 -2.2179 -2.2179 -2.2174 -2.2174 -2.0855 -2.0855 -2.0850 -2.0850 -1.8171 -1.8171 -1.8139 -1.8139 -1.6891 -1.6891 -1.6857 -1.6857 -1.5840 -1.5840 -1.5833 -1.5833 -1.4841 -1.4841 -1.4772 -1.4772 -1.1878 -1.1878 -1.1768 -1.1768 -1.0441 -1.0441 -1.0215 -1.0215 -0.9612 -0.9612 -0.9411 -0.9411 -0.8850 -0.8850 -0.8776 -0.8776 -0.2713 -0.2713 -0.2701 -0.2701 -0.1935 -0.1935 -0.1910 -0.1910 -0.0726 -0.0726 -0.0598 -0.0598 -0.0344 -0.0344 -0.0229 -0.0229 0.0134 0.0134 0.0152 0.0152 0.0468 0.0468 0.0474 0.0474 0.4881 0.4881 0.4892 0.4892 0.6730 0.6730 0.6734 0.6734 6.6511 6.6511 6.7180 6.7180 6.7329 6.7329 6.7636 6.7636 7.9094 7.9094 8.1538 8.1538 8.3166 8.3166 8.3830 8.3830 8.6999 8.6999 8.9085 8.9085 9.2344 9.2344 9.2625 9.2625 12.3465 12.3465 12.4297 12.4298 12.7667 12.7667 12.7863 12.7863 13.1617 13.1617 13.1850 13.1851 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3884 0.2072 ( 15618 PWs) bands (ev): -22.1988 -22.1988 -22.1987 -22.1987 -22.1803 -22.1803 -22.1803 -22.1803 -20.7049 -20.7049 -20.7049 -20.7049 -20.6935 -20.6935 -20.6935 -20.6935 -20.6818 -20.6818 -20.6818 -20.6818 -20.6691 -20.6691 -20.6691 -20.6691 -20.2586 -20.2586 -20.2586 -20.2586 -20.2465 -20.2465 -20.2465 -20.2465 -8.1105 -8.1105 -8.1103 -8.1103 -8.1062 -8.1062 -8.1040 -8.1040 -8.1011 -8.1011 -8.0974 -8.0974 -8.0932 -8.0932 -8.0928 -8.0928 -5.9817 -5.9817 -5.9810 -5.9810 -5.9516 -5.9516 -5.9503 -5.9503 -5.9407 -5.9407 -5.9367 -5.9367 -5.9220 -5.9220 -5.9219 -5.9219 -5.9178 -5.9178 -5.9155 -5.9155 -5.9093 -5.9093 -5.9093 -5.9093 -5.4363 -5.4363 -5.4341 -5.4341 -5.3567 -5.3567 -5.3505 -5.3505 -4.1312 -4.1312 -4.1261 -4.1261 -4.0917 -4.0917 -4.0916 -4.0916 -4.0612 -4.0612 -4.0611 -4.0611 -4.0256 -4.0256 -4.0232 -4.0232 -4.0029 -4.0029 -3.9923 -3.9923 -3.9258 -3.9258 -3.9213 -3.9213 -2.2410 -2.2410 -2.2404 -2.2404 -2.0651 -2.0651 -2.0641 -2.0641 -1.7961 -1.7961 -1.7939 -1.7939 -1.7361 -1.7361 -1.7360 -1.7360 -1.5279 -1.5279 -1.5268 -1.5268 -1.4088 -1.4088 -1.4068 -1.4068 -1.2309 -1.2309 -1.2269 -1.2269 -1.1079 -1.1079 -1.1033 -1.1033 -0.9339 -0.9339 -0.9301 -0.9301 -0.8864 -0.8864 -0.8835 -0.8835 -0.2711 -0.2711 -0.2706 -0.2706 -0.1908 -0.1908 -0.1896 -0.1896 -0.0566 -0.0566 -0.0477 -0.0477 -0.0261 -0.0261 -0.0163 -0.0163 0.0056 0.0056 0.0060 0.0060 0.0318 0.0318 0.0332 0.0332 0.5212 0.5212 0.5215 0.5215 0.6456 0.6456 0.6457 0.6457 6.6810 6.6810 6.7020 6.7020 6.8304 6.8304 6.8310 6.8310 7.9634 7.9634 8.1360 8.1360 8.2476 8.2476 8.3283 8.3283 8.7051 8.7051 8.8246 8.8246 9.1266 9.1266 9.1567 9.1567 12.3188 12.3188 12.3573 12.3573 12.9486 12.9486 12.9697 12.9697 13.1782 13.1783 13.1816 13.1816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 15670 PWs) bands (ev): -22.2023 -22.2023 -22.1877 -22.1877 -22.1836 -22.1836 -22.1746 -22.1746 -20.7033 -20.7033 -20.6980 -20.6980 -20.6965 -20.6965 -20.6916 -20.6916 -20.6853 -20.6853 -20.6821 -20.6821 -20.6818 -20.6818 -20.6760 -20.6760 -20.2636 -20.2636 -20.2617 -20.2617 -20.2424 -20.2424 -20.2416 -20.2416 -8.1120 -8.1120 -8.1110 -8.1110 -8.1051 -8.1051 -8.1049 -8.1049 -8.1007 -8.1007 -8.0984 -8.0984 -8.0928 -8.0928 -8.0917 -8.0917 -5.9775 -5.9775 -5.9659 -5.9659 -5.9609 -5.9609 -5.9545 -5.9545 -5.9435 -5.9435 -5.9393 -5.9393 -5.9351 -5.9351 -5.9329 -5.9329 -5.9210 -5.9210 -5.9185 -5.9185 -5.9070 -5.9070 -5.9042 -5.9042 -5.4455 -5.4455 -5.3254 -5.3254 -5.3132 -5.3132 -5.2832 -5.2832 -4.1549 -4.1549 -4.1314 -4.1314 -4.1067 -4.1067 -4.0984 -4.0984 -4.0707 -4.0707 -4.0545 -4.0545 -4.0299 -4.0299 -4.0004 -4.0004 -3.9964 -3.9964 -3.9545 -3.9545 -3.8587 -3.8587 -3.8474 -3.8474 -2.4628 -2.4628 -2.3878 -2.3878 -2.3046 -2.3046 -2.0370 -2.0370 -1.7685 -1.7685 -1.7424 -1.7424 -1.7004 -1.7004 -1.6927 -1.6927 -1.4754 -1.4754 -1.4560 -1.4560 -1.4114 -1.4114 -1.4085 -1.4085 -1.2795 -1.2795 -1.2479 -1.2479 -1.1254 -1.1254 -1.0407 -1.0407 -0.9900 -0.9900 -0.9448 -0.9448 -0.9186 -0.9186 -0.9066 -0.9066 -0.2770 -0.2770 -0.2738 -0.2738 -0.2461 -0.2461 -0.2301 -0.2301 -0.1053 -0.1053 -0.0876 -0.0876 -0.0709 -0.0709 -0.0499 -0.0499 -0.0213 -0.0213 -0.0035 -0.0035 0.0423 0.0423 0.0439 0.0439 0.4488 0.4488 0.6388 0.6388 0.6811 0.6811 0.8058 0.8058 6.6985 6.6985 6.7961 6.7961 6.8412 6.8412 6.8720 6.8720 7.9764 7.9764 8.0227 8.0227 8.2456 8.2456 8.3307 8.3307 8.5510 8.5510 8.8137 8.8137 9.1048 9.1048 9.2441 9.2441 12.6654 12.6654 12.9031 12.9031 12.9500 12.9500 13.1175 13.1175 13.1434 13.1434 13.2548 13.2548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2072 ( 15647 PWs) bands (ev): -22.1978 -22.1978 -22.1884 -22.1884 -22.1843 -22.1843 -22.1778 -22.1778 -20.7018 -20.7018 -20.6985 -20.6985 -20.6965 -20.6965 -20.6932 -20.6932 -20.6849 -20.6849 -20.6830 -20.6830 -20.6797 -20.6797 -20.6770 -20.6770 -20.2583 -20.2583 -20.2566 -20.2566 -20.2478 -20.2478 -20.2465 -20.2465 -8.1112 -8.1112 -8.1098 -8.1098 -8.1064 -8.1064 -8.1038 -8.1038 -8.0992 -8.0992 -8.0974 -8.0974 -8.0951 -8.0951 -8.0934 -8.0934 -5.9733 -5.9733 -5.9663 -5.9663 -5.9618 -5.9618 -5.9551 -5.9551 -5.9464 -5.9464 -5.9389 -5.9389 -5.9309 -5.9309 -5.9281 -5.9281 -5.9219 -5.9219 -5.9156 -5.9156 -5.9131 -5.9131 -5.9083 -5.9083 -5.4182 -5.4182 -5.3550 -5.3550 -5.3121 -5.3121 -5.2863 -5.2863 -4.1576 -4.1576 -4.1464 -4.1464 -4.1045 -4.1045 -4.0895 -4.0895 -4.0585 -4.0585 -4.0173 -4.0173 -4.0137 -4.0137 -3.9858 -3.9858 -3.9826 -3.9826 -3.9592 -3.9592 -3.9140 -3.9140 -3.8963 -3.8963 -2.3764 -2.3764 -2.3325 -2.3325 -2.3112 -2.3112 -2.1503 -2.1503 -1.7786 -1.7786 -1.7494 -1.7494 -1.7116 -1.7116 -1.6823 -1.6823 -1.4363 -1.4363 -1.4060 -1.4060 -1.3843 -1.3843 -1.3751 -1.3751 -1.2937 -1.2937 -1.2352 -1.2352 -1.2002 -1.2002 -1.1276 -1.1276 -0.9811 -0.9811 -0.9539 -0.9539 -0.9224 -0.9224 -0.9115 -0.9115 -0.2724 -0.2724 -0.2712 -0.2712 -0.2379 -0.2379 -0.2305 -0.2305 -0.0791 -0.0791 -0.0590 -0.0590 -0.0525 -0.0525 -0.0392 -0.0392 -0.0259 -0.0259 -0.0125 -0.0125 0.0122 0.0122 0.0267 0.0267 0.5304 0.5304 0.6506 0.6506 0.6546 0.6546 0.7336 0.7336 6.7657 6.7657 6.8382 6.8382 6.8651 6.8651 6.9042 6.9042 7.9601 7.9601 8.1029 8.1029 8.2237 8.2237 8.3181 8.3181 8.5661 8.5661 8.7876 8.7876 8.9197 8.9197 9.0343 9.0343 12.5494 12.5494 12.9285 12.9285 12.9773 12.9773 13.2283 13.2283 13.3850 13.3850 13.5095 13.5096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1942-0.0000 ( 15665 PWs) bands (ev): -22.2002 -22.2002 -22.1902 -22.1902 -22.1816 -22.1816 -22.1756 -22.1756 -20.7063 -20.7063 -20.7018 -20.7018 -20.6940 -20.6940 -20.6926 -20.6926 -20.6851 -20.6851 -20.6831 -20.6831 -20.6778 -20.6778 -20.6754 -20.6754 -20.2632 -20.2632 -20.2619 -20.2619 -20.2421 -20.2421 -20.2416 -20.2416 -8.1135 -8.1135 -8.1108 -8.1108 -8.1052 -8.1052 -8.1039 -8.1039 -8.1001 -8.1001 -8.0976 -8.0976 -8.0924 -8.0924 -8.0915 -8.0915 -5.9788 -5.9788 -5.9703 -5.9703 -5.9612 -5.9612 -5.9538 -5.9538 -5.9414 -5.9414 -5.9382 -5.9382 -5.9319 -5.9319 -5.9228 -5.9228 -5.9171 -5.9171 -5.9143 -5.9143 -5.9080 -5.9080 -5.9052 -5.9052 -5.4301 -5.4301 -5.3395 -5.3395 -5.3178 -5.3178 -5.2881 -5.2881 -4.1389 -4.1389 -4.1197 -4.1197 -4.1089 -4.1089 -4.1023 -4.1023 -4.0818 -4.0818 -4.0381 -4.0381 -4.0298 -4.0298 -4.0209 -4.0209 -3.9989 -3.9989 -3.9737 -3.9737 -3.8546 -3.8546 -3.8494 -3.8494 -2.4161 -2.4161 -2.3682 -2.3682 -2.2817 -2.2817 -2.0874 -2.0874 -1.7738 -1.7738 -1.7398 -1.7398 -1.7113 -1.7113 -1.6777 -1.6777 -1.6152 -1.6152 -1.5246 -1.5246 -1.4450 -1.4450 -1.4302 -1.4302 -1.3377 -1.3377 -1.2516 -1.2516 -1.0416 -1.0416 -1.0035 -1.0035 -0.9432 -0.9432 -0.9130 -0.9130 -0.9050 -0.9050 -0.8749 -0.8749 -0.2779 -0.2779 -0.2664 -0.2664 -0.2455 -0.2455 -0.2283 -0.2283 -0.1096 -0.1096 -0.0899 -0.0899 -0.0552 -0.0552 -0.0278 -0.0278 -0.0245 -0.0245 -0.0139 -0.0139 0.0491 0.0491 0.0546 0.0546 0.5225 0.5225 0.6419 0.6419 0.6977 0.6977 0.7702 0.7702 6.5147 6.5147 6.6042 6.6042 6.8169 6.8169 6.8794 6.8794 7.9345 7.9345 8.1702 8.1702 8.2292 8.2292 8.4095 8.4095 8.6005 8.6005 8.8325 8.8325 9.2166 9.2166 9.3445 9.3445 12.5380 12.5380 12.6702 12.6702 12.7043 12.7043 12.8084 12.8084 13.5752 13.5753 13.6652 13.6652 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1942 0.2072 ( 15632 PWs) bands (ev): -22.1959 -22.1959 -22.1887 -22.1887 -22.1842 -22.1842 -22.1789 -22.1789 -20.7041 -20.7041 -20.7005 -20.7005 -20.6976 -20.6976 -20.6948 -20.6948 -20.6834 -20.6834 -20.6819 -20.6819 -20.6776 -20.6776 -20.6761 -20.6761 -20.2580 -20.2580 -20.2568 -20.2568 -20.2474 -20.2474 -20.2465 -20.2465 -8.1122 -8.1122 -8.1089 -8.1089 -8.1066 -8.1066 -8.1046 -8.1046 -8.0990 -8.0990 -8.0963 -8.0963 -8.0943 -8.0943 -8.0929 -8.0929 -5.9745 -5.9745 -5.9706 -5.9706 -5.9575 -5.9575 -5.9513 -5.9513 -5.9440 -5.9440 -5.9377 -5.9377 -5.9287 -5.9287 -5.9262 -5.9262 -5.9191 -5.9191 -5.9150 -5.9150 -5.9109 -5.9109 -5.9083 -5.9083 -5.4048 -5.4048 -5.3519 -5.3519 -5.3238 -5.3238 -5.2976 -5.2976 -4.1420 -4.1420 -4.1316 -4.1316 -4.1029 -4.1029 -4.0857 -4.0857 -4.0664 -4.0664 -4.0277 -4.0277 -4.0166 -4.0166 -3.9924 -3.9924 -3.9869 -3.9869 -3.9770 -3.9770 -3.9097 -3.9097 -3.8962 -3.8962 -2.3584 -2.3584 -2.3392 -2.3392 -2.2776 -2.2776 -2.1808 -2.1808 -1.7808 -1.7808 -1.7487 -1.7487 -1.6957 -1.6957 -1.6776 -1.6776 -1.5489 -1.5489 -1.4952 -1.4952 -1.4462 -1.4462 -1.4053 -1.4053 -1.3059 -1.3059 -1.2374 -1.2374 -1.1055 -1.1055 -1.0968 -1.0968 -0.9392 -0.9392 -0.9267 -0.9267 -0.8983 -0.8983 -0.8868 -0.8868 -0.2731 -0.2731 -0.2680 -0.2680 -0.2395 -0.2395 -0.2310 -0.2310 -0.0845 -0.0845 -0.0686 -0.0686 -0.0436 -0.0436 -0.0314 -0.0314 -0.0272 -0.0272 -0.0087 -0.0087 0.0226 0.0226 0.0337 0.0337 0.5842 0.5842 0.6465 0.6465 0.6868 0.6868 0.7197 0.7197 6.6218 6.6218 6.6883 6.6883 6.8030 6.8030 6.8499 6.8499 7.9681 7.9681 8.1137 8.1137 8.2161 8.2161 8.3507 8.3507 8.6546 8.6546 8.9041 8.9041 9.0252 9.0252 9.1483 9.1483 12.5684 12.5684 12.6157 12.6157 13.0247 13.0247 13.1462 13.1462 13.4095 13.4095 13.4774 13.4774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3884-0.0000 ( 15636 PWs) bands (ev): -22.1952 -22.1952 -22.1952 -22.1952 -22.1782 -22.1782 -22.1782 -22.1782 -20.7066 -20.7066 -20.7066 -20.7066 -20.6935 -20.6935 -20.6935 -20.6935 -20.6834 -20.6834 -20.6834 -20.6834 -20.6753 -20.6753 -20.6753 -20.6753 -20.2624 -20.2624 -20.2624 -20.2624 -20.2417 -20.2417 -20.2416 -20.2416 -8.1135 -8.1135 -8.1125 -8.1125 -8.1040 -8.1040 -8.1039 -8.1039 -8.0990 -8.0990 -8.0965 -8.0965 -8.0921 -8.0921 -8.0919 -8.0919 -5.9751 -5.9751 -5.9737 -5.9737 -5.9618 -5.9618 -5.9616 -5.9616 -5.9393 -5.9393 -5.9339 -5.9339 -5.9206 -5.9206 -5.9200 -5.9200 -5.9135 -5.9135 -5.9118 -5.9118 -5.9079 -5.9079 -5.9067 -5.9067 -5.3896 -5.3896 -5.3856 -5.3856 -5.3085 -5.3085 -5.3003 -5.3003 -4.1130 -4.1130 -4.1087 -4.1087 -4.0983 -4.0983 -4.0982 -4.0982 -4.0846 -4.0846 -4.0824 -4.0824 -4.0284 -4.0284 -4.0256 -4.0256 -3.9957 -3.9957 -3.9927 -3.9927 -3.8514 -3.8514 -3.8503 -3.8503 -2.3280 -2.3280 -2.3278 -2.3278 -2.2376 -2.2376 -2.2361 -2.2361 -1.7685 -1.7685 -1.7649 -1.7649 -1.7223 -1.7223 -1.7151 -1.7151 -1.6276 -1.6276 -1.6232 -1.6232 -1.4308 -1.4308 -1.4239 -1.4239 -1.3404 -1.3404 -1.3276 -1.3276 -0.9994 -0.9994 -0.9928 -0.9928 -0.9020 -0.9020 -0.9014 -0.9014 -0.8574 -0.8574 -0.8547 -0.8547 -0.2703 -0.2703 -0.2682 -0.2682 -0.2376 -0.2376 -0.2349 -0.2349 -0.1057 -0.1057 -0.1032 -0.1032 -0.0307 -0.0307 -0.0274 -0.0274 -0.0139 -0.0139 -0.0082 -0.0082 0.0513 0.0513 0.0515 0.0515 0.6496 0.6496 0.6500 0.6500 0.6985 0.6985 0.6985 0.6985 6.3970 6.3970 6.4027 6.4027 6.8221 6.8221 6.8616 6.8616 7.9319 7.9319 8.0973 8.0973 8.3919 8.3919 8.4130 8.4130 8.6683 8.6683 8.8236 8.8236 9.3843 9.3843 9.4092 9.4092 12.4989 12.4989 12.5148 12.5148 12.6754 12.6754 12.7134 12.7134 13.6107 13.6107 13.6580 13.6580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3884 0.2072 ( 15622 PWs) bands (ev): -22.1918 -22.1918 -22.1918 -22.1918 -22.1817 -22.1817 -22.1817 -22.1817 -20.7045 -20.7045 -20.7045 -20.7045 -20.6972 -20.6972 -20.6972 -20.6972 -20.6814 -20.6814 -20.6814 -20.6814 -20.6757 -20.6757 -20.6757 -20.6757 -20.2573 -20.2573 -20.2573 -20.2573 -20.2467 -20.2467 -20.2467 -20.2467 -8.1111 -8.1111 -8.1107 -8.1107 -8.1061 -8.1061 -8.1057 -8.1057 -8.0979 -8.0979 -8.0953 -8.0953 -8.0938 -8.0938 -8.0928 -8.0928 -5.9721 -5.9721 -5.9710 -5.9710 -5.9567 -5.9567 -5.9563 -5.9563 -5.9382 -5.9382 -5.9380 -5.9380 -5.9226 -5.9226 -5.9217 -5.9217 -5.9182 -5.9182 -5.9151 -5.9151 -5.9094 -5.9094 -5.9086 -5.9086 -5.3733 -5.3733 -5.3690 -5.3690 -5.3245 -5.3245 -5.3180 -5.3180 -4.1115 -4.1115 -4.1106 -4.1106 -4.0993 -4.0993 -4.0970 -4.0970 -4.0623 -4.0623 -4.0609 -4.0609 -4.0138 -4.0138 -4.0109 -4.0109 -3.9888 -3.9888 -3.9859 -3.9859 -3.9028 -3.9028 -3.9006 -3.9006 -2.3287 -2.3287 -2.3283 -2.3283 -2.2441 -2.2441 -2.2431 -2.2431 -1.7477 -1.7477 -1.7468 -1.7468 -1.7130 -1.7130 -1.7106 -1.7106 -1.5848 -1.5848 -1.5831 -1.5831 -1.4566 -1.4566 -1.4561 -1.4561 -1.2789 -1.2789 -1.2745 -1.2745 -1.0755 -1.0755 -1.0722 -1.0722 -0.9013 -0.9013 -0.8992 -0.8992 -0.8701 -0.8701 -0.8678 -0.8678 -0.2695 -0.2695 -0.2684 -0.2684 -0.2380 -0.2380 -0.2366 -0.2366 -0.0829 -0.0829 -0.0810 -0.0810 -0.0413 -0.0413 -0.0412 -0.0412 -0.0037 -0.0037 -0.0013 -0.0013 0.0321 0.0321 0.0327 0.0327 0.6606 0.6606 0.6609 0.6609 0.6928 0.6928 0.6933 0.6933 6.5183 6.5183 6.5296 6.5296 6.7601 6.7601 6.7896 6.7896 7.9790 7.9790 8.0853 8.0853 8.2712 8.2712 8.3102 8.3102 8.8203 8.8203 8.9281 8.9281 9.1734 9.1734 9.2228 9.2228 12.6225 12.6225 12.6265 12.6265 13.0180 13.0180 13.0429 13.0429 13.3465 13.3465 13.3557 13.3557 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7216 ev ! total energy = -1272.51841868 Ry Harris-Foulkes estimate = -1272.51841869 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -652.92839818 Ry hartree contribution = 429.81464723 Ry xc contribution = -294.92195219 Ry ewald contribution = -754.48271554 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file TlBF4.save init_run : 14.16s CPU 9.33s WALL ( 1 calls) electrons : 473.80s CPU 347.00s WALL ( 1 calls) Called by init_run: wfcinit : 12.42s CPU 8.13s WALL ( 1 calls) potinit : 0.22s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 369.14s CPU 291.24s WALL ( 14 calls) sum_band : 96.83s CPU 50.97s WALL ( 14 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 15 calls) v_h : 0.04s CPU 0.01s WALL ( 15 calls) v_xc : 0.35s CPU 0.18s WALL ( 15 calls) newd : 6.99s CPU 4.38s WALL ( 15 calls) mix_rho : 0.44s CPU 0.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.94s CPU 1.03s WALL ( 522 calls) cegterg : 350.41s CPU 281.23s WALL ( 252 calls) Called by sum_band: sum_band:bec : 7.28s CPU 3.67s WALL ( 252 calls) addusdens : 4.39s CPU 3.02s WALL ( 14 calls) Called by *egterg: h_psi : 219.08s CPU 151.62s WALL ( 960 calls) s_psi : 22.06s CPU 21.08s WALL ( 960 calls) g_psi : 0.46s CPU 0.49s WALL ( 690 calls) cdiaghg : 60.94s CPU 61.92s WALL ( 942 calls) cegterg:over : 17.12s CPU 17.02s WALL ( 690 calls) cegterg:upda : 13.58s CPU 13.59s WALL ( 690 calls) cegterg:last : 6.54s CPU 6.49s WALL ( 252 calls) cdiaghg:chol : 3.84s CPU 4.06s WALL ( 942 calls) cdiaghg:inve : 3.13s CPU 3.17s WALL ( 942 calls) cdiaghg:para : 5.60s CPU 5.72s WALL ( 1884 calls) Called by h_psi: h_psi:vloc : 164.69s CPU 107.93s WALL ( 960 calls) h_psi:vnl : 52.15s CPU 42.10s WALL ( 960 calls) add_vuspsi : 23.93s CPU 19.91s WALL ( 960 calls) General routines calbec : 51.34s CPU 33.94s WALL ( 1212 calls) fft : 0.96s CPU 0.49s WALL ( 449 calls) ffts : 0.19s CPU 0.10s WALL ( 116 calls) fftw : 204.39s CPU 125.92s WALL ( 609792 calls) interpolate : 0.38s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 87.79s CPU 57.36s WALL ( 610357 calls) PWSCF : 8m18.65s CPU 6m11.18s WALL This run was terminated on: 0:30:14 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=