Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:54 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 108 66 18 7158 3442 498 Max 109 67 19 7162 3471 503 Sum 3889 2399 657 257759 124445 17985 bravais-lattice index = 14 lattice parameter (alat) = 10.8225 a.u. unit-cell volume = 2605.3335 (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)= 10.822461 celldm(2)= 1.283220 celldm(3)= 1.601711 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 1.283220 0.000000 ) a(3) = ( 0.000000 0.000000 1.601711 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.779290 -0.000000 ) b(3) = ( 0.000000 0.000000 0.624332 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 In 13.00 114.81800 In( 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 ) ( 0.6416099 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8008556 ) 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 ) ( -0.6416099 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8008556 ) 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 ) ( -0.6416099 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8008556 ) 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 ) ( 0.6416099 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8008556 ) 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 0.2081108), wk = 0.0333333 k( 3) = ( 0.0000000 0.1948224 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1948224 0.2081108), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3896448 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3896448 0.2081108), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2081108), wk = 0.0666667 k( 9) = ( 0.2000000 0.1948224 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1948224 0.2081108), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3896448 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3896448 0.2081108), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2081108), wk = 0.0666667 k( 15) = ( 0.4000000 0.1948224 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1948224 0.2081108), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3896448 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3896448 0.2081108), 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: 257759 G-vectors FFT dimensions: ( 64, 80, 100) Smooth grid: 124445 G-vectors FFT dimensions: ( 50, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.87 Mb ( 888, 212) NL pseudopotentials 2.82 Mb ( 444, 416) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 7160) G-vector shells 0.03 Mb ( 3481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.49 Mb ( 888, 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 175.98715, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 11.1 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 = 5.1 total cpu time spent up to now is 45.8 secs total energy = -1366.33894193 Ry Harris-Foulkes estimate = -1367.87504785 Ry estimated scf accuracy < 2.14159092 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 5.2 total cpu time spent up to now is 84.7 secs total energy = -1366.87930645 Ry Harris-Foulkes estimate = -1367.68734557 Ry estimated scf accuracy < 1.58047080 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 110.2 secs total energy = -1367.22271857 Ry Harris-Foulkes estimate = -1367.22445910 Ry estimated scf accuracy < 0.01429316 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-06, avg # of iterations = 7.0 total cpu time spent up to now is 152.8 secs total energy = -1367.22589565 Ry Harris-Foulkes estimate = -1367.22684843 Ry estimated scf accuracy < 0.00180220 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.2 total cpu time spent up to now is 178.8 secs total energy = -1367.22636365 Ry Harris-Foulkes estimate = -1367.22640067 Ry estimated scf accuracy < 0.00017362 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-08, avg # of iterations = 2.2 total cpu time spent up to now is 205.0 secs total energy = -1367.22639744 Ry Harris-Foulkes estimate = -1367.22641633 Ry estimated scf accuracy < 0.00003335 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.4 total cpu time spent up to now is 230.5 secs total energy = -1367.22640690 Ry Harris-Foulkes estimate = -1367.22640688 Ry estimated scf accuracy < 0.00000168 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-10, avg # of iterations = 2.7 total cpu time spent up to now is 258.4 secs total energy = -1367.22640728 Ry Harris-Foulkes estimate = -1367.22640728 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 289.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15513 PWs) bands (ev): -22.5068 -22.5068 -22.4786 -22.4786 -22.4524 -22.4524 -22.4432 -22.4432 -20.9876 -20.9876 -20.9865 -20.9865 -20.9772 -20.9772 -20.9736 -20.9736 -20.9707 -20.9707 -20.9707 -20.9707 -20.9675 -20.9675 -20.9587 -20.9587 -20.8488 -20.8488 -20.8422 -20.8422 -20.8280 -20.8280 -20.8235 -20.8235 -10.8434 -10.8434 -10.8409 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-0.4849 -0.4849 -0.4753 -0.4753 -0.4724 -0.4724 -0.4340 -0.4340 -0.4183 -0.4183 0.4765 0.4765 1.4061 1.4061 1.4886 1.4886 1.5975 1.5975 6.3293 6.3293 6.8349 6.8349 6.9611 6.9611 7.2329 7.2329 7.2702 7.2702 7.6921 7.6921 7.7456 7.7456 7.9363 7.9363 8.2228 8.2228 8.2354 8.2354 8.3521 8.3521 8.4660 8.4660 11.0291 11.0291 11.2683 11.2683 12.0023 12.0023 12.0184 12.0184 12.1434 12.1434 12.8048 12.8048 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 0.2081 ( 15571 PWs) bands (ev): -22.5002 -22.5002 -22.4862 -22.4862 -22.4497 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-1.7579 -1.7579 -1.6780 -1.6780 -1.6625 -1.6625 -1.6390 -1.6390 -1.5726 -1.5726 -1.5607 -1.5607 -1.3563 -1.3563 -1.3317 -1.3317 -1.2643 -1.2643 -1.2445 -1.2445 -0.6498 -0.6498 -0.6351 -0.6351 -0.6220 -0.6220 -0.5861 -0.5861 -0.5786 -0.5786 -0.5214 -0.5214 -0.5140 -0.5140 -0.4928 -0.4928 -0.4786 -0.4786 -0.4780 -0.4780 -0.4279 -0.4279 -0.4194 -0.4194 0.7635 0.7635 1.2435 1.2435 1.4927 1.4927 1.5179 1.5179 6.6741 6.6741 6.8389 6.8389 6.9112 6.9112 7.2960 7.2960 7.4770 7.4770 7.5322 7.5322 7.6875 7.6875 7.9028 7.9028 7.9456 7.9456 8.1492 8.1492 8.3013 8.3013 8.3269 8.3269 11.2252 11.2252 11.6385 11.6385 11.7502 11.7502 11.9817 11.9817 12.0196 12.0196 12.5500 12.5500 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1948-0.0000 ( 15547 PWs) bands (ev): -22.5008 -22.5008 -22.4791 -22.4791 -22.4547 -22.4547 -22.4463 -22.4463 -20.9868 -20.9868 -20.9860 -20.9860 -20.9782 -20.9782 -20.9715 -20.9715 -20.9714 -20.9714 -20.9714 -20.9714 -20.9686 -20.9686 -20.9577 -20.9577 -20.8491 -20.8491 -20.8444 -20.8444 -20.8268 -20.8268 -20.8237 -20.8237 -10.8427 -10.8427 -10.8408 -10.8408 -10.8400 -10.8400 -10.8376 -10.8376 -10.8370 -10.8370 -10.8338 -10.8338 -10.8327 -10.8327 -10.8314 -10.8314 -9.9865 -9.9865 -9.9855 -9.9855 -9.9842 -9.9842 -9.9833 -9.9833 -9.9807 -9.9807 -9.9796 -9.9796 -9.9778 -9.9778 -9.9767 -9.9767 -9.9755 -9.9755 -9.9748 -9.9748 -9.9739 -9.9739 -9.9717 -9.9717 -5.9660 -5.9660 -5.8272 -5.8272 -5.8225 -5.8225 -5.7533 -5.7533 -4.5580 -4.5580 -4.5121 -4.5121 -4.4842 -4.4842 -4.4657 -4.4657 -4.4599 -4.4599 -4.4243 -4.4243 -4.4133 -4.4133 -4.3371 -4.3371 -4.3278 -4.3278 -4.3219 -4.3219 -4.2805 -4.2805 -4.2608 -4.2608 -2.4696 -2.4696 -2.3906 -2.3906 -2.3528 -2.3528 -2.2393 -2.2393 -2.1940 -2.1940 -2.1871 -2.1871 -2.0189 -2.0189 -1.9968 -1.9968 -1.9733 -1.9733 -1.9319 -1.9319 -1.6840 -1.6840 -1.6595 -1.6595 -1.6382 -1.6382 -1.5674 -1.5674 -1.5167 -1.5167 -1.4577 -1.4577 -1.4376 -1.4376 -1.4245 -1.4245 -1.2706 -1.2706 -1.2394 -1.2394 -0.6938 -0.6938 -0.6405 -0.6405 -0.6036 -0.6036 -0.5874 -0.5874 -0.5554 -0.5554 -0.5295 -0.5295 -0.5100 -0.5100 -0.4836 -0.4836 -0.4815 -0.4815 -0.4719 -0.4719 -0.4248 -0.4248 -0.4220 -0.4220 0.7196 0.7196 1.3932 1.3932 1.4522 1.4522 1.5662 1.5662 6.2910 6.2910 6.8537 6.8537 6.9314 6.9314 7.2482 7.2482 7.3598 7.3598 7.5357 7.5357 7.7742 7.7742 7.8738 7.8738 7.9511 7.9511 8.2261 8.2261 8.3256 8.3256 8.4174 8.4174 11.2193 11.2193 11.5906 11.5906 11.8511 11.8511 12.0868 12.0868 12.4756 12.4756 12.6679 12.6679 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 0.1948 0.2081 ( 15525 PWs) bands (ev): -22.4952 -22.4952 -22.4840 -22.4840 -22.4532 -22.4532 -22.4486 -22.4486 -20.9866 -20.9866 -20.9862 -20.9862 -20.9772 -20.9772 -20.9744 -20.9744 -20.9714 -20.9714 -20.9714 -20.9714 -20.9645 -20.9645 -20.9597 -20.9597 -20.8446 -20.8446 -20.8406 -20.8406 -20.8311 -20.8311 -20.8278 -20.8278 -10.8420 -10.8420 -10.8410 -10.8410 -10.8390 -10.8390 -10.8377 -10.8377 -10.8367 -10.8367 -10.8347 -10.8347 -10.8327 -10.8327 -10.8320 -10.8320 -9.9859 -9.9859 -9.9852 -9.9852 -9.9829 -9.9829 -9.9822 -9.9822 -9.9810 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7.3992 7.3992 7.5654 7.5654 7.6420 7.6420 7.8116 7.8116 7.9063 7.9063 7.9515 7.9515 8.2937 8.2937 8.3361 8.3361 11.3448 11.3448 11.4623 11.4623 11.8832 11.8832 12.0021 12.0021 12.4818 12.4818 12.5924 12.5924 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 = 0.0000-0.3896 0.0000 ( 15588 PWs) bands (ev): -22.4875 -22.4875 -22.4875 -22.4875 -22.4529 -22.4529 -22.4529 -22.4529 -20.9856 -20.9856 -20.9856 -20.9856 -20.9765 -20.9765 -20.9765 -20.9765 -20.9722 -20.9722 -20.9722 -20.9722 -20.9611 -20.9611 -20.9611 -20.9611 -20.8478 -20.8478 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-0.5689 -0.5689 -0.5689 -0.5689 -0.5588 -0.5588 -0.5588 -0.5588 -0.4877 -0.4877 -0.4877 -0.4877 -0.4781 -0.4781 -0.4781 -0.4781 -0.4272 -0.4272 -0.4272 -0.4272 1.1361 1.1361 1.1361 1.1361 1.5003 1.5003 1.5003 1.5003 6.4749 6.4749 6.4749 6.4749 7.1394 7.1394 7.1394 7.1394 7.4743 7.4743 7.4743 7.4743 7.7359 7.7359 7.7359 7.7359 7.9766 7.9766 7.9766 7.9766 8.3738 8.3738 8.3738 8.3738 11.4918 11.4918 11.4918 11.4918 12.1128 12.1128 12.1128 12.1128 12.5075 12.5075 12.5075 12.5075 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 = 0.0000-0.3896 0.2081 ( 15580 PWs) bands (ev): -22.4856 -22.4856 -22.4856 -22.4856 -22.4550 -22.4550 -22.4550 -22.4550 -20.9856 -20.9856 -20.9856 -20.9856 -20.9761 -20.9761 -20.9761 -20.9761 -20.9722 -20.9722 -20.9722 -20.9722 -20.9613 -20.9613 -20.9613 -20.9613 -20.8440 -20.8440 -20.8440 -20.8440 -20.8287 -20.8287 -20.8287 -20.8287 -10.8407 -10.8407 -10.8407 -10.8407 -10.8393 -10.8393 -10.8393 -10.8393 -10.8354 -10.8354 -10.8354 -10.8354 -10.8326 -10.8326 -10.8326 -10.8326 -9.9845 -9.9845 -9.9845 -9.9845 -9.9830 -9.9830 -9.9830 -9.9830 -9.9804 -9.9804 -9.9804 -9.9804 -9.9780 -9.9780 -9.9780 -9.9780 -9.9762 -9.9762 -9.9762 -9.9762 -9.9730 -9.9730 -9.9730 -9.9730 -5.8683 -5.8683 -5.8683 -5.8683 -5.8215 -5.8215 -5.8215 -5.8215 -4.4991 -4.4991 -4.4991 -4.4991 -4.4645 -4.4645 -4.4645 -4.4645 -4.4023 -4.4023 -4.4023 -4.4023 -4.3882 -4.3882 -4.3882 -4.3882 -4.3514 -4.3514 -4.3514 -4.3514 -4.3239 -4.3239 -4.3239 -4.3239 -2.3488 -2.3488 -2.3488 -2.3488 -2.2483 -2.2483 -2.2483 -2.2483 -2.1623 -2.1623 -2.1623 -2.1623 -2.0480 -2.0480 -2.0480 -2.0480 -2.0380 -2.0380 -2.0380 -2.0380 -1.7300 -1.7300 -1.7300 -1.7300 -1.6018 -1.6018 -1.6018 -1.6018 -1.5078 -1.5078 -1.5078 -1.5078 -1.4356 -1.4356 -1.4356 -1.4356 -1.2514 -1.2514 -1.2514 -1.2514 -0.6708 -0.6708 -0.6708 -0.6708 -0.5626 -0.5626 -0.5626 -0.5626 -0.5493 -0.5493 -0.5493 -0.5493 -0.4956 -0.4956 -0.4956 -0.4956 -0.4877 -0.4877 -0.4877 -0.4877 -0.4277 -0.4277 -0.4277 -0.4277 1.2237 1.2237 1.2237 1.2237 1.4087 1.4087 1.4087 1.4087 6.6460 6.6460 6.6460 6.6460 7.1016 7.1016 7.1016 7.1016 7.5063 7.5063 7.5063 7.5063 7.7215 7.7215 7.7215 7.7215 7.8499 7.8499 7.8499 7.8499 8.2734 8.2734 8.2734 8.2734 11.4175 11.4175 11.4175 11.4175 12.0558 12.0558 12.0558 12.0558 12.5896 12.5896 12.5896 12.5896 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 ( 15528 PWs) bands (ev): -22.4999 -22.4999 -22.4737 -22.4737 -22.4557 -22.4557 -22.4449 -22.4449 -20.9921 -20.9921 -20.9899 -20.9899 -20.9832 -20.9832 -20.9769 -20.9769 -20.9695 -20.9695 -20.9673 -20.9673 -20.9662 -20.9662 -20.9584 -20.9584 -20.8481 -20.8481 -20.8432 -20.8432 -20.8270 -20.8270 -20.8239 -20.8239 -10.8429 -10.8429 -10.8406 -10.8406 -10.8399 -10.8399 -10.8380 -10.8380 -10.8371 -10.8371 -10.8338 -10.8338 -10.8323 -10.8323 -10.8314 -10.8314 -9.9866 -9.9866 -9.9852 -9.9852 -9.9847 -9.9847 -9.9834 -9.9834 -9.9810 -9.9810 -9.9795 -9.9795 -9.9770 -9.9770 -9.9767 -9.9767 -9.9756 -9.9756 -9.9750 -9.9750 -9.9733 -9.9733 -9.9719 -9.9719 -5.9573 -5.9573 -5.7960 -5.7960 -5.7955 -5.7955 -5.7126 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12.4501 12.4501 12.7453 12.7453 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 0.2081 ( 15554 PWs) bands (ev): -22.4937 -22.4937 -22.4807 -22.4807 -22.4528 -22.4528 -22.4473 -22.4473 -20.9915 -20.9915 -20.9904 -20.9904 -20.9819 -20.9819 -20.9788 -20.9788 -20.9689 -20.9689 -20.9681 -20.9681 -20.9636 -20.9636 -20.9599 -20.9599 -20.8432 -20.8432 -20.8380 -20.8380 -20.8328 -20.8328 -20.8283 -20.8283 -10.8423 -10.8423 -10.8412 -10.8412 -10.8391 -10.8391 -10.8378 -10.8378 -10.8366 -10.8366 -10.8343 -10.8343 -10.8329 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1.3185 1.3185 1.5090 1.5090 1.5382 1.5382 6.7650 6.7650 6.9334 6.9334 6.9476 6.9476 7.1768 7.1768 7.3180 7.3180 7.4048 7.4048 7.6020 7.6020 7.8258 7.8258 7.8986 7.8986 8.1370 8.1370 8.2197 8.2197 8.2831 8.2831 11.7156 11.7156 11.8364 11.8364 12.0653 12.0653 12.2391 12.2391 12.3735 12.3735 12.5094 12.5094 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 0.1948-0.0000 ( 15553 PWs) bands (ev): -22.4949 -22.4949 -22.4749 -22.4749 -22.4567 -22.4567 -22.4476 -22.4476 -20.9924 -20.9924 -20.9896 -20.9896 -20.9827 -20.9827 -20.9797 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-1.4172 -1.4172 -1.4116 -1.4116 -1.3001 -1.3001 -1.2801 -1.2801 -0.6980 -0.6980 -0.6592 -0.6592 -0.6172 -0.6172 -0.5922 -0.5922 -0.5782 -0.5782 -0.5409 -0.5409 -0.5299 -0.5299 -0.5007 -0.5007 -0.4708 -0.4708 -0.4679 -0.4679 -0.4520 -0.4520 -0.4431 -0.4431 0.9159 0.9159 1.4408 1.4408 1.4798 1.4798 1.5770 1.5770 6.4758 6.4758 6.6498 6.6498 6.9158 6.9158 7.0030 7.0030 7.2661 7.2661 7.5251 7.5251 7.7404 7.7404 7.8116 7.8116 8.0887 8.0887 8.1877 8.1877 8.3336 8.3336 8.4590 8.4590 11.6505 11.6505 11.8779 11.8779 11.9947 11.9947 12.2981 12.2981 12.6013 12.6013 12.6488 12.6488 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 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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 0.1948 0.2081 ( 15546 PWs) bands (ev): -22.4895 -22.4895 -22.4791 -22.4791 -22.4553 -22.4553 -22.4503 -22.4503 -20.9914 -20.9914 -20.9898 -20.9898 -20.9827 -20.9827 -20.9811 -20.9811 -20.9685 -20.9685 -20.9676 -20.9676 -20.9631 -20.9631 -20.9594 -20.9594 -20.8432 -20.8432 -20.8400 -20.8400 -20.8309 -20.8309 -20.8283 -20.8283 -10.8419 -10.8419 -10.8408 -10.8408 -10.8393 -10.8393 -10.8381 -10.8381 -10.8363 -10.8363 -10.8343 -10.8343 -10.8329 -10.8329 -10.8322 -10.8322 -9.9859 -9.9859 -9.9844 -9.9844 -9.9832 -9.9832 -9.9823 -9.9823 -9.9812 -9.9812 -9.9795 -9.9795 -9.9781 -9.9781 -9.9773 -9.9773 -9.9762 -9.9762 -9.9751 -9.9751 -9.9734 -9.9734 -9.9727 -9.9727 -5.9008 -5.9008 -5.8496 -5.8496 -5.7671 -5.7671 -5.7510 -5.7510 -4.5255 -4.5255 -4.5028 -4.5028 -4.4701 -4.4701 -4.4647 -4.4647 -4.4412 -4.4412 -4.4052 -4.4052 -4.3947 -4.3947 -4.3735 -4.3735 -4.3433 -4.3433 -4.3170 -4.3170 -4.2890 -4.2890 -4.2779 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3896 0.0000 ( 15582 PWs) bands (ev): -22.4834 -22.4834 -22.4834 -22.4834 -22.4535 -22.4535 -22.4535 -22.4535 -20.9906 -20.9906 -20.9906 -20.9906 -20.9827 -20.9827 -20.9827 -20.9827 -20.9687 -20.9687 -20.9687 -20.9687 -20.9602 -20.9602 -20.9602 -20.9602 -20.8466 -20.8466 -20.8466 -20.8466 -20.8246 -20.8246 -20.8246 -20.8246 -10.8416 -10.8416 -10.8416 -10.8416 -10.8392 -10.8392 -10.8387 -10.8387 -10.8354 -10.8354 -10.8345 -10.8345 -10.8323 -10.8323 -10.8322 -10.8322 -9.9854 -9.9854 -9.9853 -9.9853 -9.9834 -9.9834 -9.9830 -9.9830 -9.9813 -9.9813 -9.9802 -9.9802 -9.9779 -9.9779 -9.9768 -9.9768 -9.9754 -9.9754 -9.9750 -9.9750 -9.9729 -9.9729 -9.9728 -9.9728 -5.8398 -5.8398 -5.8397 -5.8397 -5.7952 -5.7952 -5.7952 -5.7952 -4.5243 -4.5243 -4.5214 -4.5214 -4.4530 -4.4530 -4.4512 -4.4512 -4.4168 -4.4168 -4.4158 -4.4158 -4.3874 -4.3874 -4.3740 -4.3740 -4.3329 -4.3329 -4.3281 -4.3281 -4.2992 -4.2992 -4.2938 -4.2938 -2.4239 -2.4239 -2.4223 -2.4223 -2.2875 -2.2875 -2.2853 -2.2853 -2.1815 -2.1815 -2.1813 -2.1813 -2.0736 -2.0736 -2.0711 -2.0711 -1.9535 -1.9535 -1.9478 -1.9478 -1.8595 -1.8595 -1.8542 -1.8542 -1.6052 -1.6052 -1.5929 -1.5929 -1.4561 -1.4561 -1.4412 -1.4412 -1.4092 -1.4092 -1.4004 -1.4004 -1.2799 -1.2799 -1.2780 -1.2780 -0.6856 -0.6856 -0.6806 -0.6806 -0.6093 -0.6093 -0.6054 -0.6054 -0.5578 -0.5578 -0.5422 -0.5422 -0.5301 -0.5301 -0.5193 -0.5193 -0.4668 -0.4668 -0.4626 -0.4626 -0.4426 -0.4426 -0.4418 -0.4418 1.2423 1.2423 1.2428 1.2428 1.5207 1.5207 1.5210 1.5210 6.5996 6.5996 6.6330 6.6330 6.6628 6.6628 6.6658 6.6658 7.4155 7.4155 7.5586 7.5586 7.8507 7.8507 7.9022 7.9022 8.0180 8.0180 8.1090 8.1090 8.3864 8.3864 8.4036 8.4036 11.7702 11.7702 11.7971 11.7971 12.1764 12.1764 12.1827 12.1827 12.6406 12.6406 12.6474 12.6474 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 = 0.2000-0.3896 0.2081 ( 15538 PWs) bands (ev): -22.4812 -22.4812 -22.4812 -22.4812 -22.4558 -22.4558 -22.4558 -22.4558 -20.9898 -20.9898 -20.9898 -20.9898 -20.9838 -20.9838 -20.9838 -20.9838 -20.9679 -20.9679 -20.9679 -20.9679 -20.9605 -20.9605 -20.9605 -20.9605 -20.8423 -20.8423 -20.8423 -20.8423 -20.8289 -20.8289 -20.8289 -20.8289 -10.8410 -10.8410 -10.8406 -10.8406 -10.8395 -10.8395 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-0.4724 -0.4689 -0.4689 -0.4521 -0.4521 -0.4508 -0.4508 1.3114 1.3114 1.3119 1.3119 1.4510 1.4510 1.4514 1.4514 6.6028 6.6028 6.6093 6.6093 6.8691 6.8691 6.8955 6.8955 7.3675 7.3675 7.4994 7.4994 7.7054 7.7054 7.7970 7.7970 8.0340 8.0340 8.0597 8.0597 8.2896 8.2896 8.3021 8.3021 11.7154 11.7154 11.7283 11.7283 12.3796 12.3796 12.3871 12.3871 12.5695 12.5695 12.5710 12.5710 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 ( 15558 PWs) bands (ev): -22.4833 -22.4833 -22.4664 -22.4664 -22.4623 -22.4623 -22.4513 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-1.7871 -1.6747 -1.6747 -1.6682 -1.6682 -1.4961 -1.4961 -1.4397 -1.4397 -1.4093 -1.4093 -1.3968 -1.3968 -1.3753 -1.3753 -1.3339 -1.3339 -0.6819 -0.6819 -0.6526 -0.6526 -0.6305 -0.6305 -0.6218 -0.6218 -0.6037 -0.6037 -0.5650 -0.5650 -0.5564 -0.5564 -0.5436 -0.5436 -0.4954 -0.4954 -0.4906 -0.4906 -0.4658 -0.4658 -0.4600 -0.4600 1.1753 1.1753 1.4463 1.4463 1.5398 1.5398 1.5974 1.5974 6.6599 6.6599 6.7623 6.7623 6.8213 6.8213 6.9494 6.9494 7.3850 7.3850 7.4394 7.4394 7.6280 7.6280 7.7047 7.7047 7.8593 7.8593 8.0040 8.0040 8.3780 8.3780 8.4459 8.4459 12.0287 12.0287 12.2303 12.2303 12.4257 12.4257 12.4398 12.4398 12.4860 12.4860 12.5456 12.5456 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 0.2081 ( 15569 PWs) bands (ev): -22.4783 -22.4783 -22.4678 -22.4678 -22.4625 -22.4625 -22.4550 -22.4550 -20.9948 -20.9948 -20.9943 -20.9943 -20.9908 -20.9908 -20.9894 -20.9894 -20.9642 -20.9642 -20.9638 -20.9638 -20.9626 -20.9626 -20.9605 -20.9605 -20.8415 -20.8415 -20.8398 -20.8398 -20.8310 -20.8310 -20.8296 -20.8296 -10.8412 -10.8412 -10.8405 -10.8405 -10.8397 -10.8397 -10.8388 -10.8388 -10.8355 -10.8355 -10.8342 -10.8342 -10.8332 -10.8332 -10.8325 -10.8325 -9.9854 -9.9854 -9.9847 -9.9847 -9.9832 -9.9832 -9.9821 -9.9821 -9.9807 -9.9807 -9.9794 -9.9794 -9.9782 -9.9782 -9.9777 -9.9777 -9.9758 -9.9758 -9.9749 -9.9749 -9.9741 -9.9741 -9.9734 -9.9734 -5.8264 -5.8264 -5.7872 -5.7872 -5.7438 -5.7438 -5.7419 -5.7419 -4.5341 -4.5341 -4.5072 -4.5072 -4.4959 -4.4959 -4.4528 -4.4528 -4.4147 -4.4147 -4.3999 -4.3999 -4.3626 -4.3626 -4.3471 -4.3471 -4.3324 -4.3324 -4.2964 -4.2964 -4.2875 -4.2875 -4.2818 -4.2818 -2.5369 -2.5369 -2.4951 -2.4951 -2.4685 -2.4685 -2.3219 -2.3219 -2.1467 -2.1467 -2.1152 -2.1152 -2.0745 -2.0745 -2.0463 -2.0463 -1.8491 -1.8491 -1.8365 -1.8365 -1.8168 -1.8168 -1.7713 -1.7713 -1.6883 -1.6883 -1.6617 -1.6617 -1.6082 -1.6082 -1.5660 -1.5660 -1.3801 -1.3801 -1.3760 -1.3760 -1.3424 -1.3424 -1.3283 -1.3283 -0.6719 -0.6719 -0.6570 -0.6570 -0.6250 -0.6250 -0.6206 -0.6206 -0.5871 -0.5871 -0.5589 -0.5589 -0.5468 -0.5468 -0.5416 -0.5416 -0.4987 -0.4987 -0.4917 -0.4917 -0.4821 -0.4821 -0.4708 -0.4708 1.2731 1.2731 1.4614 1.4614 1.4759 1.4759 1.5444 1.5444 6.7898 6.7898 6.8776 6.8776 6.9127 6.9127 6.9588 6.9588 7.3375 7.3375 7.4561 7.4561 7.5961 7.5961 7.7083 7.7083 7.8604 7.8604 7.9537 7.9537 8.1526 8.1526 8.2434 8.2434 11.9125 11.9125 12.2917 12.2917 12.3229 12.3229 12.5616 12.5616 12.6843 12.6843 12.8665 12.8665 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 0.1948-0.0000 ( 15574 PWs) bands (ev): -22.4810 -22.4810 -22.4698 -22.4698 -22.4595 -22.4595 -22.4525 -22.4525 -20.9978 -20.9978 -20.9954 -20.9954 -20.9904 -20.9904 -20.9901 -20.9901 -20.9640 -20.9640 -20.9634 -20.9634 -20.9628 -20.9628 -20.9593 -20.9593 -20.8461 -20.8461 -20.8451 -20.8451 -20.8248 -20.8248 -20.8242 -20.8242 -10.8421 -10.8421 -10.8412 -10.8412 -10.8393 -10.8393 -10.8384 -10.8384 -10.8356 -10.8356 -10.8342 -10.8342 -10.8324 -10.8324 -10.8321 -10.8321 -9.9856 -9.9856 -9.9850 -9.9850 -9.9837 -9.9837 -9.9827 -9.9827 -9.9814 -9.9814 -9.9801 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7.5323 7.5323 7.7458 7.7458 7.9071 7.9071 7.9670 7.9670 8.1096 8.1096 8.4077 8.4077 8.4603 8.4603 11.9638 11.9638 12.0125 12.0125 12.1178 12.1178 12.1653 12.1653 12.8984 12.8984 13.0381 13.0381 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 0.1948 0.2081 ( 15554 PWs) bands (ev): -22.4763 -22.4763 -22.4685 -22.4685 -22.4620 -22.4620 -22.4562 -22.4562 -20.9964 -20.9964 -20.9947 -20.9947 -20.9917 -20.9917 -20.9910 -20.9910 -20.9638 -20.9638 -20.9634 -20.9634 -20.9619 -20.9619 -20.9601 -20.9601 -20.8410 -20.8410 -20.8399 -20.8399 -20.8302 -20.8302 -20.8292 -20.8292 -10.8414 -10.8414 -10.8404 -10.8404 -10.8397 -10.8397 -10.8389 -10.8389 -10.8351 -10.8351 -10.8339 -10.8339 -10.8332 -10.8332 -10.8325 -10.8325 -9.9853 -9.9853 -9.9840 -9.9840 -9.9833 -9.9833 -9.9826 -9.9826 -9.9808 -9.9808 -9.9798 -9.9798 -9.9785 -9.9785 -9.9774 -9.9774 -9.9755 -9.9755 -9.9743 -9.9743 -9.9737 -9.9737 -9.9729 -9.9729 -5.8133 -5.8133 -5.7818 -5.7818 -5.7537 -5.7537 -5.7490 -5.7490 -4.5147 -4.5147 -4.4981 -4.4981 -4.4834 -4.4834 -4.4499 -4.4499 -4.4231 -4.4231 -4.3941 -4.3941 -4.3718 -4.3718 -4.3531 -4.3531 -4.3349 -4.3349 -4.3171 -4.3171 -4.2893 -4.2893 -4.2798 -4.2798 -2.5178 -2.5178 -2.4951 -2.4951 -2.4405 -2.4405 -2.3354 -2.3354 -2.1556 -2.1556 -2.1285 -2.1285 -2.0603 -2.0603 -2.0465 -2.0465 -1.9244 -1.9244 -1.8959 -1.8959 -1.8474 -1.8474 -1.8112 -1.8112 -1.7226 -1.7226 -1.6680 -1.6680 -1.5428 -1.5428 -1.5293 -1.5293 -1.3602 -1.3602 -1.3421 -1.3421 -1.3240 -1.3240 -1.2985 -1.2985 -0.6708 -0.6708 -0.6679 -0.6679 -0.6377 -0.6377 -0.6292 -0.6292 -0.5929 -0.5929 -0.5701 -0.5701 -0.5383 -0.5383 -0.5316 -0.5316 -0.4990 -0.4990 -0.4899 -0.4899 -0.4683 -0.4683 -0.4603 -0.4603 1.3392 1.3392 1.4760 1.4760 1.4910 1.4910 1.5363 1.5363 6.4909 6.4909 6.5737 6.5737 6.8502 6.8502 6.8778 6.8778 7.3321 7.3321 7.5608 7.5608 7.7309 7.7309 7.8731 7.8731 7.9696 7.9696 8.1091 8.1091 8.2114 8.2114 8.2690 8.2690 11.9531 11.9531 12.0010 12.0010 12.3702 12.3702 12.4966 12.4966 12.7640 12.7640 12.8358 12.8358 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 = 0.4000-0.3896-0.0000 ( 15562 PWs) bands (ev): -22.4756 -22.4756 -22.4756 -22.4756 -22.4556 -22.4556 -22.4556 -22.4556 -20.9982 -20.9982 -20.9982 -20.9982 -20.9905 -20.9905 -20.9905 -20.9905 -20.9637 -20.9637 -20.9637 -20.9637 -20.9603 -20.9603 -20.9603 -20.9603 -20.8453 -20.8453 -20.8453 -20.8453 -20.8240 -20.8240 -20.8240 -20.8240 -10.8420 -10.8420 -10.8419 -10.8419 -10.8388 -10.8388 -10.8387 -10.8387 -10.8346 -10.8346 -10.8340 -10.8340 -10.8325 -10.8325 -10.8324 -10.8324 -9.9854 -9.9854 -9.9852 -9.9852 -9.9837 -9.9837 -9.9827 -9.9827 -9.9811 -9.9811 -9.9809 -9.9809 -9.9775 -9.9775 -9.9770 -9.9770 -9.9747 -9.9747 -9.9741 -9.9741 -9.9728 -9.9728 -9.9725 -9.9725 -5.7896 -5.7896 -5.7896 -5.7896 -5.7579 -5.7579 -5.7579 -5.7579 -4.5137 -4.5137 -4.5106 -4.5106 -4.4439 -4.4439 -4.4407 -4.4407 -4.4268 -4.4268 -4.4264 -4.4264 -4.3759 -4.3759 -4.3705 -4.3705 -4.3379 -4.3379 -4.3344 -4.3344 -4.2577 -4.2577 -4.2556 -4.2556 -2.5188 -2.5188 -2.5187 -2.5187 -2.3277 -2.3277 -2.3271 -2.3271 -2.1489 -2.1489 -2.1483 -2.1483 -2.1008 -2.1008 -2.0992 -2.0992 -2.0105 -2.0105 -2.0095 -2.0095 -1.8529 -1.8529 -1.8397 -1.8397 -1.7454 -1.7454 -1.7274 -1.7274 -1.4153 -1.4153 -1.4115 -1.4115 -1.3636 -1.3636 -1.3625 -1.3625 -1.2681 -1.2681 -1.2671 -1.2671 -0.6763 -0.6763 -0.6700 -0.6700 -0.6446 -0.6446 -0.6422 -0.6422 -0.6109 -0.6109 -0.6031 -0.6031 -0.5167 -0.5167 -0.5126 -0.5126 -0.5033 -0.5033 -0.5022 -0.5022 -0.4385 -0.4385 -0.4378 -0.4378 1.4211 1.4211 1.4215 1.4215 1.5432 1.5432 1.5435 1.5435 6.1807 6.1807 6.1824 6.1824 6.9129 6.9129 6.9941 6.9941 7.2241 7.2241 7.3673 7.3673 7.9461 7.9461 8.0071 8.0071 8.1076 8.1076 8.1334 8.1334 8.4753 8.4753 8.4919 8.4919 11.9505 11.9505 11.9544 11.9544 12.0596 12.0596 12.0702 12.0702 12.9374 12.9374 12.9537 12.9537 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 = 0.4000-0.3896 0.2081 ( 15528 PWs) bands (ev): -22.4720 -22.4720 -22.4720 -22.4720 -22.4593 -22.4593 -22.4593 -22.4593 -20.9965 -20.9965 -20.9965 -20.9965 -20.9925 -20.9925 -20.9925 -20.9925 -20.9632 -20.9632 -20.9632 -20.9632 -20.9604 -20.9604 -20.9604 -20.9604 -20.8401 -20.8401 -20.8401 -20.8401 -20.8291 -20.8291 -20.8291 -20.8291 -10.8410 -10.8410 -10.8410 -10.8410 -10.8394 -10.8394 -10.8392 -10.8392 -10.8343 -10.8343 -10.8337 -10.8337 -10.8329 -10.8329 -10.8327 -10.8327 -9.9845 -9.9845 -9.9844 -9.9844 -9.9831 -9.9831 -9.9830 -9.9830 -9.9805 -9.9805 -9.9803 -9.9803 -9.9785 -9.9785 -9.9780 -9.9780 -9.9745 -9.9745 -9.9739 -9.9739 -9.9732 -9.9732 -9.9729 -9.9729 -5.7838 -5.7838 -5.7837 -5.7837 -5.7644 -5.7644 -5.7644 -5.7644 -4.4920 -4.4920 -4.4883 -4.4883 -4.4572 -4.4572 -4.4529 -4.4529 -4.4156 -4.4156 -4.4142 -4.4142 -4.3762 -4.3762 -4.3720 -4.3720 -4.3353 -4.3353 -4.3333 -4.3333 -4.2852 -4.2852 -4.2837 -4.2837 -2.4885 -2.4885 -2.4883 -2.4883 -2.3920 -2.3920 -2.3915 -2.3915 -2.1357 -2.1357 -2.1355 -2.1355 -2.0771 -2.0771 -2.0764 -2.0764 -1.9646 -1.9646 -1.9631 -1.9631 -1.8436 -1.8436 -1.8366 -1.8366 -1.7132 -1.7132 -1.7035 -1.7035 -1.5147 -1.5147 -1.5124 -1.5124 -1.3292 -1.3292 -1.3273 -1.3273 -1.2852 -1.2852 -1.2839 -1.2839 -0.6699 -0.6699 -0.6655 -0.6655 -0.6506 -0.6506 -0.6473 -0.6473 -0.5903 -0.5903 -0.5866 -0.5866 -0.5318 -0.5318 -0.5303 -0.5303 -0.4906 -0.4906 -0.4899 -0.4899 -0.4537 -0.4537 -0.4535 -0.4535 1.4522 1.4522 1.4525 1.4525 1.5133 1.5133 1.5135 1.5135 6.3402 6.3402 6.3447 6.3447 6.7505 6.7505 6.7765 6.7765 7.4069 7.4069 7.4756 7.4756 7.9173 7.9173 7.9557 7.9557 8.0959 8.0959 8.1424 8.1424 8.2979 8.2979 8.3326 8.3326 12.0395 12.0395 12.0419 12.0419 12.3873 12.3873 12.3925 12.3925 12.7046 12.7046 12.7165 12.7165 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 4.1655 ev ! total energy = -1367.22640729 Ry Harris-Foulkes estimate = -1367.22640730 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -720.70213774 Ry hartree contribution = 463.97346838 Ry xc contribution = -350.45244392 Ry ewald contribution = -760.04529401 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InBF4.save init_run : 14.80s CPU 9.37s WALL ( 1 calls) electrons : 360.97s CPU 279.00s WALL ( 1 calls) Called by init_run: wfcinit : 13.05s CPU 8.20s WALL ( 1 calls) potinit : 0.21s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 295.85s CPU 244.34s WALL ( 9 calls) sum_band : 60.10s CPU 31.53s WALL ( 9 calls) v_of_rho : 0.23s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.21s CPU 0.11s WALL ( 10 calls) newd : 4.64s CPU 2.89s WALL ( 10 calls) mix_rho : 0.25s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.29s CPU 0.67s WALL ( 342 calls) cegterg : 283.96s CPU 238.02s WALL ( 162 calls) Called by sum_band: sum_band:bec : 4.70s CPU 2.35s WALL ( 162 calls) addusdens : 2.76s CPU 1.90s WALL ( 9 calls) Called by *egterg: h_psi : 163.00s CPU 115.33s WALL ( 754 calls) s_psi : 16.39s CPU 16.10s WALL ( 754 calls) g_psi : 0.45s CPU 0.40s WALL ( 574 calls) cdiaghg : 68.44s CPU 69.42s WALL ( 736 calls) cegterg:over : 16.39s CPU 16.34s WALL ( 574 calls) cegterg:upda : 12.29s CPU 12.38s WALL ( 574 calls) cegterg:last : 5.04s CPU 5.07s WALL ( 162 calls) cdiaghg:chol : 4.56s CPU 4.67s WALL ( 736 calls) cdiaghg:inve : 3.49s CPU 3.52s WALL ( 736 calls) cdiaghg:para : 6.67s CPU 6.74s WALL ( 1472 calls) Called by h_psi: h_psi:vloc : 124.72s CPU 83.00s WALL ( 754 calls) h_psi:vnl : 36.52s CPU 31.02s WALL ( 754 calls) add_vuspsi : 16.71s CPU 14.75s WALL ( 754 calls) General routines calbec : 34.29s CPU 23.65s WALL ( 916 calls) fft : 0.61s CPU 0.33s WALL ( 294 calls) ffts : 0.13s CPU 0.07s WALL ( 76 calls) fftw : 146.63s CPU 92.45s WALL ( 459848 calls) interpolate : 0.25s CPU 0.13s WALL ( 76 calls) Parallel routines fft_scatter : 58.19s CPU 40.63s WALL ( 460218 calls) PWSCF : 6m26.50s CPU 5m 3.57s WALL This run was terminated on: 0:28:57 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=