Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:29:46 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.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 46 26 7 3586 1570 233 Max 47 27 8 3599 1593 244 Sum 1691 967 285 129421 56889 8631 bravais-lattice index = 14 lattice parameter (alat) = 7.9246 a.u. unit-cell volume = 1308.7141 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 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)= 7.924566 celldm(2)= 1.041946 celldm(3)= 2.523906 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 1.041946 0.000000 ) a(3) = ( 0.000000 0.000000 2.523906 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.959743 -0.000000 ) b(3) = ( 0.000000 0.000000 0.396211 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1320704), wk = 0.0266667 k( 3) = ( 0.0000000 0.1919486 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1919486 0.1320704), wk = 0.0533333 k( 5) = ( 0.0000000 0.3838971 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3838971 0.1320704), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1320704), wk = 0.0533333 k( 9) = ( 0.2000000 0.1919486 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.1919486 0.1320704), wk = 0.0533333 k( 11) = ( 0.2000000 0.3838971 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.3838971 0.1320704), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1320704), wk = 0.0533333 k( 15) = ( 0.4000000 0.1919486 -0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 0.1919486 0.1320704), wk = 0.0533333 k( 17) = ( 0.4000000 0.3838971 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.3838971 0.1320704), wk = 0.0533333 k( 19) = ( -0.2000000 0.1919486 0.0000000), wk = 0.0266667 k( 20) = ( -0.2000000 0.1919486 -0.1320704), wk = 0.0533333 k( 21) = ( -0.2000000 0.3838971 -0.0000000), wk = 0.0266667 k( 22) = ( -0.2000000 0.3838971 -0.1320704), wk = 0.0533333 k( 23) = ( -0.4000000 0.1919486 0.0000000), wk = 0.0266667 k( 24) = ( -0.4000000 0.1919486 -0.1320704), wk = 0.0533333 k( 25) = ( -0.4000000 0.3838971 0.0000000), wk = 0.0266667 k( 26) = ( -0.4000000 0.3838971 -0.1320704), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 19) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( -0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 21) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 23) = ( -0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 24) = ( -0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 25) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 26) = ( -0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 129421 G-vectors FFT dimensions: ( 45, 48, 120) Smooth grid: 56889 G-vectors FFT dimensions: ( 36, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 394, 154) NL pseudopotentials 1.13 Mb ( 197, 376) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3597) G-vector shells 0.01 Mb ( 1822) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.70 Mb ( 394, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.77 Mb ( 376, 2, 154) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.98802, renormalised to 128.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 total cpu time spent up to now is 50.2 secs total energy = -655.45280269 Ry Harris-Foulkes estimate = -657.75574192 Ry estimated scf accuracy < 3.44799947 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.1 total cpu time spent up to now is 77.0 secs total energy = -656.35681778 Ry Harris-Foulkes estimate = -657.64064112 Ry estimated scf accuracy < 2.53372920 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 2.0 total cpu time spent up to now is 91.7 secs total energy = -656.40624537 Ry Harris-Foulkes estimate = -656.59022355 Ry estimated scf accuracy < 0.34292941 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.5 total cpu time spent up to now is 123.7 secs total energy = -656.93017714 Ry Harris-Foulkes estimate = -657.06939683 Ry estimated scf accuracy < 0.53365957 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.3 secs total energy = -656.84088444 Ry Harris-Foulkes estimate = -656.93810368 Ry estimated scf accuracy < 0.28155387 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 3.0 total cpu time spent up to now is 156.7 secs total energy = -656.90458529 Ry Harris-Foulkes estimate = -656.90262527 Ry estimated scf accuracy < 0.00932512 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-06, avg # of iterations = 7.0 total cpu time spent up to now is 194.8 secs total energy = -656.90123241 Ry Harris-Foulkes estimate = -656.90858242 Ry estimated scf accuracy < 0.01686160 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-06, avg # of iterations = 2.7 total cpu time spent up to now is 210.6 secs total energy = -656.90041493 Ry Harris-Foulkes estimate = -656.90215392 Ry estimated scf accuracy < 0.00369180 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-06, avg # of iterations = 5.4 total cpu time spent up to now is 242.9 secs total energy = -656.90365810 Ry Harris-Foulkes estimate = -656.90402050 Ry estimated scf accuracy < 0.00162300 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 1.0 total cpu time spent up to now is 256.8 secs total energy = -656.90340763 Ry Harris-Foulkes estimate = -656.90367486 Ry estimated scf accuracy < 0.00096628 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 274.2 secs total energy = -656.90353235 Ry Harris-Foulkes estimate = -656.90353646 Ry estimated scf accuracy < 0.00011966 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-08, avg # of iterations = 1.3 total cpu time spent up to now is 288.5 secs total energy = -656.90353193 Ry Harris-Foulkes estimate = -656.90353763 Ry estimated scf accuracy < 0.00010786 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 302.5 secs total energy = -656.90350364 Ry Harris-Foulkes estimate = -656.90353472 Ry estimated scf accuracy < 0.00009395 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 2.7 total cpu time spent up to now is 318.5 secs total energy = -656.90350956 Ry Harris-Foulkes estimate = -656.90351041 Ry estimated scf accuracy < 0.00003086 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 4.0 total cpu time spent up to now is 342.6 secs total energy = -656.90351899 Ry Harris-Foulkes estimate = -656.90351926 Ry estimated scf accuracy < 0.00000816 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 1.5 total cpu time spent up to now is 357.4 secs total energy = -656.90351945 Ry Harris-Foulkes estimate = -656.90351917 Ry estimated scf accuracy < 0.00000753 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 2.3 total cpu time spent up to now is 372.8 secs total energy = -656.90352125 Ry Harris-Foulkes estimate = -656.90351986 Ry estimated scf accuracy < 0.00000881 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 391.5 secs total energy = -656.90352111 Ry Harris-Foulkes estimate = -656.90352249 Ry estimated scf accuracy < 0.00001699 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 405.4 secs total energy = -656.90351839 Ry Harris-Foulkes estimate = -656.90352117 Ry estimated scf accuracy < 0.00001445 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 419.6 secs total energy = -656.90351759 Ry Harris-Foulkes estimate = -656.90351864 Ry estimated scf accuracy < 0.00000798 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 433.6 secs total energy = -656.90351775 Ry Harris-Foulkes estimate = -656.90351777 Ry estimated scf accuracy < 0.00000558 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 447.5 secs total energy = -656.90351847 Ry Harris-Foulkes estimate = -656.90351787 Ry estimated scf accuracy < 0.00000461 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 461.3 secs total energy = -656.90351404 Ry Harris-Foulkes estimate = -656.90351852 Ry estimated scf accuracy < 0.00000561 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 490.2 secs total energy = -656.90351841 Ry Harris-Foulkes estimate = -656.90352062 Ry estimated scf accuracy < 0.00001171 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 504.3 secs total energy = -656.90351711 Ry Harris-Foulkes estimate = -656.90351849 Ry estimated scf accuracy < 0.00000762 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 521.3 secs total energy = -656.90351673 Ry Harris-Foulkes estimate = -656.90351766 Ry estimated scf accuracy < 0.00000217 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 537.6 secs total energy = -656.90351678 Ry Harris-Foulkes estimate = -656.90351692 Ry estimated scf accuracy < 0.00000038 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 4.0 total cpu time spent up to now is 565.5 secs total energy = -656.90351720 Ry Harris-Foulkes estimate = -656.90351723 Ry estimated scf accuracy < 0.00000017 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 579.5 secs total energy = -656.90351711 Ry Harris-Foulkes estimate = -656.90351720 Ry estimated scf accuracy < 0.00000013 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-11, avg # of iterations = 4.0 total cpu time spent up to now is 607.3 secs total energy = -656.90351715 Ry Harris-Foulkes estimate = -656.90351723 Ry estimated scf accuracy < 0.00000019 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-11, avg # of iterations = 1.8 total cpu time spent up to now is 622.2 secs total energy = -656.90351715 Ry Harris-Foulkes estimate = -656.90351716 Ry estimated scf accuracy < 0.00000005 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 3.9 total cpu time spent up to now is 646.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7105 PWs) bands (ev): -31.0114 -31.0114 -31.0113 -31.0113 -14.0904 -14.0904 -14.0126 -14.0126 -12.5243 -12.5243 -12.4470 -12.4470 -12.2446 -12.2446 -12.1072 -12.1072 -11.9398 -11.9398 -11.8976 -11.8976 -11.8748 -11.8748 -11.6379 -11.6379 -11.0425 -11.0425 -11.0265 -11.0265 -10.9794 -10.9794 -10.8305 -10.8305 -10.6111 -10.6111 -10.4588 -10.4588 -10.2402 -10.2402 -10.1507 -10.1507 -10.0490 -10.0490 -9.9227 -9.9227 -1.9670 -1.9670 -1.8493 -1.8493 -1.5300 -1.5300 -0.9748 -0.9748 -0.5318 -0.5318 -0.4905 -0.4905 -0.2459 -0.2459 -0.0935 -0.0935 0.2180 0.2180 0.4543 0.4543 1.1695 1.1695 1.1996 1.1996 1.2605 1.2605 2.0282 2.0282 2.1666 2.1666 2.5107 2.5107 2.7406 2.7406 3.0070 3.0070 3.1029 3.1029 3.8467 3.8467 4.3675 4.3675 4.5074 4.5074 4.7938 4.7938 4.8265 4.8265 5.0214 5.0214 5.0806 5.0806 5.1916 5.1916 5.2729 5.2729 5.7153 5.7153 5.7780 5.7780 5.9627 5.9627 6.0433 6.0433 6.0747 6.0747 6.1268 6.1268 6.3654 6.3654 6.4288 6.4288 6.5420 6.5420 6.5848 6.5848 6.6792 6.6792 6.7140 6.7140 7.1115 7.1115 7.1195 7.1195 13.8820 13.8820 14.3452 14.3452 14.4168 14.4168 14.4465 14.4465 14.6088 14.6088 14.6475 14.6475 14.8714 14.8714 14.8995 14.8995 15.1823 15.1823 15.3215 15.3215 15.4621 15.4621 16.2648 16.2648 16.5599 16.5599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1321 ( 7128 PWs) bands (ev): -31.0114 -31.0114 -31.0113 -31.0113 -14.0732 -14.0719 -14.0346 -14.0331 -12.5161 -12.4770 -12.4536 -12.4204 -12.2765 -12.1887 -12.1587 -12.0916 -11.9456 -11.9340 -11.9206 -11.9197 -11.8626 -11.8152 -11.7607 -11.7142 -11.0467 -11.0459 -11.0455 -11.0412 -10.8750 -10.8745 -10.8312 -10.8264 -10.5828 -10.5803 -10.4974 -10.4939 -10.2224 -10.2218 -10.1769 -10.1766 -10.0242 -10.0238 -9.9620 -9.9617 -1.9411 -1.9411 -1.8821 -1.8820 -1.4122 -1.4119 -1.1406 -1.1403 -0.5012 -0.5009 -0.4879 -0.4875 -0.2356 -0.2343 -0.1847 -0.1825 0.3654 0.3699 0.4956 0.5004 1.0281 1.0326 1.0882 1.0918 1.4609 1.4614 1.8300 1.8302 2.3513 2.3524 2.5916 2.5934 2.6876 2.6937 2.9080 2.9158 3.2711 3.2757 3.7804 3.7811 4.0223 4.0245 4.4574 4.4610 4.7817 4.7829 4.8591 4.8597 5.0133 5.0149 5.2227 5.2235 5.3912 5.3934 5.4644 5.4649 5.6853 5.6865 5.7689 5.7723 5.9200 5.9201 6.0425 6.0455 6.1844 6.1906 6.1961 6.1978 6.3355 6.3440 6.4088 6.4099 6.5082 6.5158 6.5184 6.5216 6.5623 6.5662 6.5737 6.5761 7.1322 7.1327 7.1351 7.1368 13.9784 13.9808 14.1983 14.2014 14.4752 14.4836 14.5116 14.5175 14.5806 14.5845 14.6246 14.6256 14.9199 14.9207 14.9439 14.9456 15.2517 15.2521 15.3873 15.3876 15.4012 15.4015 15.7874 15.7896 16.8800 16.8823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919-0.0000 ( 7140 PWs) bands (ev): -31.0108 -31.0108 -31.0107 -31.0107 -13.9723 -13.9711 -13.8781 -13.8781 -12.6747 -12.6445 -12.4154 -12.4093 -12.2719 -12.1880 -12.1215 -12.0965 -11.9898 -11.9688 -11.9566 -11.9254 -11.8332 -11.7653 -11.7538 -11.7373 -11.3134 -11.2971 -11.1491 -11.1490 -10.9936 -10.9817 -10.7330 -10.7324 -10.5743 -10.5704 -10.3363 -10.3277 -10.2904 -10.2903 -10.1642 -10.1642 -10.0949 -10.0945 -9.9596 -9.9576 -2.0391 -2.0369 -1.9674 -1.9663 -1.2241 -1.2221 -0.6618 -0.6608 -0.3661 -0.3658 -0.2724 -0.2717 -0.1507 -0.1492 0.0508 0.0557 0.1099 0.1147 0.4501 0.4539 0.7777 0.7783 1.1779 1.1781 1.3334 1.3348 2.0404 2.0446 2.3201 2.3216 2.5020 2.5046 2.6388 2.6409 3.0506 3.0513 3.2254 3.2285 3.8952 3.8974 4.3100 4.3116 4.3473 4.3485 4.6126 4.6137 4.6149 4.6182 4.8766 4.8823 5.0247 5.0248 5.3143 5.3219 5.5461 5.5503 5.6641 5.6651 5.7025 5.7051 5.8842 5.8865 6.0803 6.0807 6.1473 6.1486 6.2233 6.2325 6.2866 6.2929 6.2972 6.3105 6.4942 6.4965 6.5147 6.5281 6.6902 6.6979 6.7308 6.7368 7.0572 7.0581 7.1358 7.1377 13.9687 13.9703 14.3630 14.3650 14.4911 14.4928 14.5598 14.5683 14.6847 14.6853 14.7802 14.7872 14.9105 14.9148 14.9272 14.9378 15.1056 15.1057 15.3809 15.3828 15.5224 15.5253 16.4958 16.4980 16.8175 16.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919 0.1321 ( 7146 PWs) bands (ev): -31.0108 -31.0108 -31.0107 -31.0107 -13.9518 -13.9502 -13.9053 -13.9038 -12.6015 -12.5663 -12.4702 -12.4352 -12.2629 -12.2186 -12.1526 -12.1469 -12.0051 -11.9911 -11.9493 -11.9299 -11.8165 -11.7861 -11.7438 -11.7344 -11.2404 -11.2210 -11.1641 -11.1511 -10.9735 -10.9659 -10.8642 -10.8628 -10.4444 -10.4395 -10.3467 -10.3408 -10.2770 -10.2743 -10.2019 -10.2005 -10.0678 -10.0673 -10.0018 -10.0004 -2.0139 -2.0119 -1.9774 -1.9760 -1.1442 -1.1424 -0.8939 -0.8926 -0.3248 -0.3235 -0.2527 -0.2507 -0.0578 -0.0566 0.0882 0.0910 0.1922 0.1979 0.3444 0.3481 0.7453 0.7479 0.9618 0.9641 1.6315 1.6344 2.0699 2.0724 2.2289 2.2334 2.5017 2.5050 2.6855 2.6917 2.9593 2.9665 3.3261 3.3301 3.7062 3.7086 4.1408 4.1413 4.3870 4.3883 4.6222 4.6257 4.7150 4.7178 4.9581 4.9610 5.2508 5.2559 5.3265 5.3330 5.4434 5.4480 5.6914 5.6940 5.7392 5.7401 5.8225 5.8248 6.0041 6.0061 6.1877 6.1895 6.2683 6.2760 6.3023 6.3135 6.4018 6.4117 6.4353 6.4406 6.4947 6.5039 6.5446 6.5514 6.6572 6.6657 7.1039 7.1051 7.1443 7.1471 14.0585 14.0609 14.2552 14.2581 14.5453 14.5463 14.6165 14.6229 14.6575 14.6593 14.7600 14.7621 14.8885 14.8935 14.9009 14.9118 15.1736 15.1741 15.2958 15.2970 15.7349 15.7372 16.1685 16.1714 16.9990 16.9992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839-0.0000 ( 7122 PWs) bands (ev): -31.0099 -31.0099 -31.0098 -31.0098 -13.6917 -13.6899 -13.5659 -13.5659 -12.9514 -12.9495 -12.4184 -12.3969 -12.3686 -12.3446 -12.1756 -12.1628 -12.1384 -12.0856 -11.9769 -11.9710 -11.9183 -11.9091 -11.7341 -11.7145 -11.3720 -11.3363 -11.0994 -11.0990 -10.9920 -10.9768 -10.9000 -10.8995 -10.5039 -10.4964 -10.3322 -10.3315 -10.2443 -10.2443 -10.1825 -10.1825 -10.1736 -10.1731 -10.0376 -10.0353 -2.0694 -2.0684 -1.8835 -1.8831 -0.9610 -0.9603 -0.5505 -0.5484 -0.2807 -0.2785 -0.1194 -0.1193 0.0709 0.0733 0.1871 0.1894 0.2781 0.2785 0.4244 0.4254 0.8849 0.8861 0.9376 0.9386 1.8147 1.8184 2.0900 2.0942 2.2710 2.2762 2.5424 2.5456 2.8450 2.8489 3.0762 3.0787 3.1275 3.1282 3.8101 3.8134 4.0995 4.1009 4.1892 4.1893 4.5480 4.5508 4.6063 4.6086 4.7533 4.7537 4.8451 4.8473 4.9018 4.9059 5.2682 5.2689 5.5880 5.5965 5.6176 5.6202 5.6464 5.6495 5.8684 5.8772 6.0934 6.0949 6.3082 6.3141 6.3402 6.3432 6.4321 6.4322 6.5330 6.5334 6.5654 6.5679 6.8532 6.8578 6.9323 6.9360 7.1127 7.1132 7.1991 7.2006 14.1595 14.1608 14.5266 14.5270 14.5369 14.5392 14.6653 14.6671 14.6752 14.6754 14.7647 14.7670 14.9828 14.9919 15.0660 15.0664 15.0945 15.0963 15.2729 15.2739 16.3923 16.3965 17.0251 17.0258 17.1017 17.1020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839 0.1321 ( 7120 PWs) bands (ev): -31.0099 -31.0099 -31.0098 -31.0098 -13.6684 -13.6667 -13.6081 -13.6068 -12.8364 -12.8350 -12.5850 -12.5830 -12.3296 -12.3158 -12.2656 -12.2306 -12.0436 -12.0093 -11.9911 -11.9656 -11.8508 -11.8308 -11.7521 -11.7366 -11.3039 -11.2743 -11.1544 -11.1394 -10.9901 -10.9791 -10.9610 -10.9571 -10.4560 -10.4475 -10.3615 -10.3536 -10.2352 -10.2332 -10.1980 -10.1969 -10.1323 -10.1307 -10.0644 -10.0619 -2.0268 -2.0258 -1.9340 -1.9332 -0.8879 -0.8869 -0.6924 -0.6914 -0.2131 -0.2108 -0.0770 -0.0732 0.0228 0.0252 0.0771 0.0817 0.4499 0.4509 0.5590 0.5604 0.7366 0.7374 0.8313 0.8325 1.8696 1.8721 2.0941 2.0977 2.3257 2.3303 2.6675 2.6696 2.7249 2.7294 2.9252 2.9302 3.3536 3.3577 3.7527 3.7571 4.0344 4.0365 4.1766 4.1784 4.3651 4.3677 4.4399 4.4434 4.8300 4.8314 4.8884 4.8900 5.1492 5.1514 5.3492 5.3537 5.5135 5.5155 5.6165 5.6251 5.7915 5.7956 5.8912 5.8958 6.0501 6.0542 6.1928 6.1971 6.3538 6.3559 6.4500 6.4538 6.5153 6.5203 6.6416 6.6445 6.7260 6.7300 6.8387 6.8458 7.1842 7.1852 7.2161 7.2180 14.2369 14.2388 14.4117 14.4141 14.5723 14.5733 14.6278 14.6307 14.7271 14.7314 14.7645 14.7673 15.0034 15.0086 15.0657 15.0661 15.1273 15.1294 15.2264 15.2282 16.5346 16.5381 16.8801 16.8821 17.1094 17.1099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7103 PWs) bands (ev): -31.0105 -31.0105 -31.0104 -31.0104 -13.9323 -13.9323 -13.8306 -13.8306 -12.6531 -12.6531 -12.4110 -12.4110 -12.1862 -12.1862 -12.1072 -12.1072 -11.9741 -11.9741 -11.8803 -11.8802 -11.8290 -11.8290 -11.8008 -11.8008 -11.3604 -11.3604 -11.1935 -11.1935 -10.9744 -10.9744 -10.6755 -10.6755 -10.5484 -10.5484 -10.4741 -10.4741 -10.2971 -10.2971 -10.2143 -10.2143 -10.1303 -10.1303 -9.9699 -9.9699 -1.8012 -1.8012 -1.6077 -1.6077 -1.4284 -1.4284 -1.2788 -1.2788 -0.7328 -0.7328 -0.4605 -0.4605 0.2629 0.2629 0.2938 0.2938 0.3222 0.3222 0.5803 0.5803 1.2397 1.2397 1.3496 1.3496 1.3761 1.3761 1.9603 1.9603 2.0158 2.0158 2.3048 2.3048 2.7024 2.7024 2.9858 2.9858 3.1326 3.1326 3.9751 3.9751 4.1110 4.1110 4.4200 4.4200 4.6685 4.6685 4.7012 4.7012 4.9720 4.9720 4.9945 4.9945 5.2597 5.2597 5.2903 5.2903 5.5825 5.5825 5.6783 5.6783 5.9602 5.9602 6.0784 6.0784 6.1249 6.1249 6.2289 6.2289 6.2744 6.2744 6.3617 6.3617 6.3916 6.3916 6.5937 6.5937 6.7468 6.7468 6.8245 6.8245 7.1002 7.1002 7.1352 7.1352 14.0454 14.0454 14.3502 14.3502 14.5732 14.5732 14.6562 14.6563 14.6700 14.6700 14.6782 14.6783 14.9257 14.9257 14.9917 14.9917 15.2814 15.2814 15.3055 15.3055 15.5594 15.5594 16.3339 16.3339 17.0658 17.1480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1321 ( 7097 PWs) bands (ev): -31.0104 -31.0104 -31.0104 -31.0104 -13.9105 -13.9092 -13.8602 -13.8586 -12.5920 -12.5621 -12.4705 -12.4235 -12.2346 -12.1992 -12.1640 -12.1040 -11.9905 -11.9541 -11.9223 -11.9087 -11.8124 -11.7893 -11.7793 -11.7612 -11.3572 -11.3422 -11.2939 -11.2841 -10.8322 -10.8305 -10.6986 -10.6976 -10.5536 -10.5470 -10.5152 -10.5053 -10.2756 -10.2701 -10.2352 -10.2321 -10.0930 -10.0921 -10.0127 -10.0118 -1.7048 -1.7047 -1.5634 -1.5633 -1.4869 -1.4867 -1.4471 -1.4466 -0.6113 -0.6104 -0.4875 -0.4868 0.1684 0.1695 0.2013 0.2021 0.5527 0.5553 0.6608 0.6633 1.1350 1.1374 1.2066 1.2095 1.4696 1.4703 1.7712 1.7716 2.2376 2.2386 2.4544 2.4555 2.6024 2.6075 2.7998 2.8054 3.3283 3.3310 3.7040 3.7045 4.1899 4.1907 4.5216 4.5239 4.5247 4.5286 4.6386 4.6410 5.0065 5.0083 5.2047 5.2059 5.3444 5.3462 5.4214 5.4217 5.6210 5.6214 5.6274 5.6308 5.8268 5.8338 5.9978 5.9989 6.1064 6.1093 6.1748 6.1775 6.3187 6.3190 6.4497 6.4528 6.4999 6.5003 6.5629 6.5637 6.6117 6.6128 6.6948 6.6971 7.1444 7.1451 7.1577 7.1585 14.1107 14.1127 14.2566 14.2593 14.6033 14.6034 14.6458 14.6486 14.6944 14.6994 14.7094 14.7138 14.9269 14.9287 14.9668 14.9672 15.2793 15.2802 15.2842 15.2846 15.7774 15.7782 16.1855 16.1863 16.8615 16.8633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919-0.0000 ( 7129 PWs) bands (ev): -31.0099 -31.0099 -31.0098 -31.0098 -13.8120 -13.8110 -13.6984 -13.6984 -12.6500 -12.6260 -12.3966 -12.3912 -12.3093 -12.2284 -12.0922 -12.0921 -12.0331 -12.0218 -11.9458 -11.9253 -11.8081 -11.7910 -11.7675 -11.7273 -11.4364 -11.4360 -11.3693 -11.3397 -11.1439 -11.1365 -10.7170 -10.7167 -10.5216 -10.5192 -10.3635 -10.3619 -10.3595 -10.3579 -10.2374 -10.2371 -10.1712 -10.1703 -9.9936 -9.9900 -1.8725 -1.8703 -1.6077 -1.6059 -1.1253 -1.1228 -0.9197 -0.9183 -0.6668 -0.6660 -0.2953 -0.2942 0.0520 0.0520 0.2816 0.2847 0.4728 0.4772 0.8017 0.8027 0.9754 0.9768 1.1430 1.1435 1.4871 1.4875 1.9231 1.9261 2.2898 2.2917 2.4233 2.4267 2.6039 2.6069 3.0826 3.0852 3.1260 3.1297 3.7779 3.7779 4.0999 4.1031 4.1894 4.1909 4.6760 4.6791 4.6836 4.6848 4.8607 4.8608 4.9854 4.9862 5.3013 5.3023 5.5304 5.5316 5.6177 5.6218 5.7701 5.7724 5.8670 5.8680 5.9156 5.9160 6.0357 6.0387 6.0801 6.0849 6.1861 6.1888 6.3736 6.3743 6.3931 6.3970 6.6006 6.6029 6.6813 6.6842 6.9343 6.9357 7.0570 7.0590 7.1507 7.1520 14.0473 14.0481 14.3933 14.3948 14.5362 14.5386 14.5733 14.5826 14.6854 14.6881 14.7759 14.7864 14.9008 14.9115 15.0126 15.0233 15.0862 15.0904 15.3377 15.3390 16.0170 16.0196 16.5747 16.5764 17.0211 17.0215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919 0.1321 ( 7118 PWs) bands (ev): -31.0099 -31.0099 -31.0098 -31.0098 -13.7880 -13.7864 -13.7321 -13.7304 -12.5756 -12.5427 -12.4474 -12.4134 -12.2857 -12.2248 -12.1773 -12.1328 -12.0402 -12.0026 -11.9702 -11.9632 -11.8106 -11.7829 -11.7582 -11.7369 -11.4313 -11.4113 -11.3809 -11.3574 -11.0537 -11.0439 -10.8045 -10.7989 -10.4743 -10.4713 -10.3722 -10.3703 -10.3535 -10.3512 -10.2523 -10.2499 -10.1307 -10.1277 -10.0361 -10.0322 -1.7972 -1.7949 -1.6563 -1.6541 -1.1400 -1.1375 -1.0741 -1.0720 -0.5020 -0.5002 -0.2976 -0.2968 0.0653 0.0671 0.3506 0.3519 0.4737 0.4779 0.7012 0.7023 0.8886 0.8912 1.0968 1.0989 1.6539 1.6572 2.0095 2.0113 2.1588 2.1617 2.4429 2.4468 2.6331 2.6382 2.8979 2.9049 3.3089 3.3123 3.5974 3.5987 4.1792 4.1823 4.3343 4.3345 4.4425 4.4448 4.6667 4.6694 4.9786 4.9834 5.1984 5.2021 5.3407 5.3422 5.4600 5.4638 5.6042 5.6077 5.6850 5.6898 5.7886 5.7904 5.8980 5.9017 6.0282 6.0382 6.1675 6.1694 6.2629 6.2677 6.3464 6.3526 6.3984 6.4056 6.5457 6.5508 6.6530 6.6556 6.8314 6.8330 7.0854 7.0877 7.1979 7.1996 14.1013 14.1028 14.3156 14.3174 14.5788 14.5869 14.6026 14.6083 14.6679 14.6737 14.7968 14.8058 14.8709 14.8783 14.9629 14.9721 15.1643 15.1662 15.3320 15.3334 16.1573 16.1599 16.4605 16.4629 16.8990 16.9004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839-0.0000 ( 7129 PWs) bands (ev): -31.0090 -31.0090 -31.0089 -31.0089 -13.5238 -13.5222 -13.3918 -13.3918 -12.8184 -12.8159 -12.3929 -12.3809 -12.3232 -12.3186 -12.1924 -12.1700 -12.0562 -12.0475 -12.0095 -12.0093 -11.9363 -11.9147 -11.7931 -11.7689 -11.4346 -11.4248 -11.3928 -11.3914 -11.2218 -11.2210 -10.9714 -10.9707 -10.4742 -10.4739 -10.3673 -10.3673 -10.3284 -10.3280 -10.2941 -10.2940 -10.1961 -10.1958 -10.0496 -10.0465 -1.7383 -1.7368 -1.4955 -1.4948 -1.0970 -1.0954 -0.5655 -0.5645 -0.4767 -0.4763 -0.2299 -0.2288 0.2482 0.2488 0.3765 0.3788 0.6212 0.6224 0.6845 0.6864 0.9296 0.9300 1.0368 1.0376 1.9070 1.9101 2.0907 2.0942 2.3050 2.3090 2.5154 2.5193 2.8198 2.8236 3.0440 3.0465 3.1000 3.1026 3.7106 3.7128 4.0289 4.0295 4.0465 4.0472 4.3691 4.3713 4.4104 4.4105 4.7171 4.7209 4.8396 4.8403 5.0372 5.0415 5.2209 5.2220 5.5474 5.5511 5.7448 5.7459 5.7583 5.7602 5.9660 5.9682 5.9806 5.9815 6.1961 6.2029 6.2795 6.2799 6.3541 6.3542 6.4347 6.4357 6.6231 6.6275 6.8344 6.8384 7.0008 7.0035 7.0042 7.0050 7.2518 7.2520 14.1298 14.1308 14.4494 14.4504 14.5243 14.5264 14.6231 14.6238 14.7043 14.7067 14.7553 14.7573 14.9008 14.9017 14.9598 14.9601 15.0964 15.1006 15.1942 15.1954 16.7097 16.7120 17.0151 17.0154 17.0762 17.0795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839 0.1321 ( 7140 PWs) bands (ev): -31.0090 -31.0090 -31.0089 -31.0089 -13.4993 -13.4975 -13.4361 -13.4345 -12.7152 -12.7128 -12.4985 -12.4940 -12.3237 -12.2996 -12.2521 -12.2123 -12.0617 -12.0352 -12.0196 -12.0080 -11.8559 -11.8382 -11.7939 -11.7711 -11.4451 -11.4305 -11.3862 -11.3699 -11.1994 -11.1828 -11.0405 -11.0362 -10.4422 -10.4358 -10.3664 -10.3600 -10.3382 -10.3340 -10.3116 -10.3076 -10.1576 -10.1550 -10.0829 -10.0798 -1.6883 -1.6868 -1.5663 -1.5652 -1.0130 -1.0115 -0.7960 -0.7952 -0.3366 -0.3341 -0.1736 -0.1707 0.3058 0.3062 0.4071 0.4096 0.5712 0.5733 0.6639 0.6646 0.8678 0.8702 0.9762 0.9786 1.9216 1.9245 2.1180 2.1214 2.3496 2.3538 2.6664 2.6693 2.7128 2.7144 2.9281 2.9332 3.2684 3.2729 3.6130 3.6167 3.9252 3.9273 4.1253 4.1277 4.2718 4.2750 4.3904 4.3917 4.6709 4.6735 4.9090 4.9115 5.1537 5.1571 5.3387 5.3420 5.5455 5.5477 5.6451 5.6480 5.7905 5.7939 5.9523 5.9529 6.0093 6.0101 6.1750 6.1795 6.2459 6.2484 6.3144 6.3199 6.4860 6.4878 6.6373 6.6389 6.7683 6.7731 6.9023 6.9064 7.1165 7.1175 7.2384 7.2394 14.1876 14.1897 14.3659 14.3682 14.5544 14.5588 14.6105 14.6153 14.7123 14.7197 14.7817 14.7883 14.8847 14.8902 14.9251 14.9319 15.1533 15.1548 15.2026 15.2041 16.7354 16.7380 16.8846 16.8872 17.0377 17.0390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7090 PWs) bands (ev): -31.0089 -31.0089 -31.0089 -31.0089 -13.5063 -13.5063 -13.3121 -13.3121 -12.9973 -12.9973 -12.5655 -12.5655 -12.3175 -12.3175 -12.2055 -12.2055 -12.0562 -12.0562 -11.9581 -11.9581 -11.8840 -11.8839 -11.8615 -11.8615 -11.4416 -11.4416 -11.0969 -11.0969 -11.0715 -11.0715 -10.8042 -10.8042 -10.5225 -10.5225 -10.4523 -10.4523 -10.3881 -10.3881 -10.3187 -10.3187 -10.1441 -10.1441 -10.0721 -10.0721 -1.9213 -1.9213 -1.6119 -1.6119 -1.4950 -1.4950 -1.4859 -1.4859 -0.0201 -0.0201 0.4496 0.4496 0.5207 0.5207 0.6477 0.6477 0.7801 0.7801 0.9941 0.9941 1.0435 1.0435 1.5716 1.5716 1.6763 1.6763 1.7468 1.7468 1.8097 1.8097 1.8493 1.8493 2.5994 2.5994 2.7110 2.7110 3.5661 3.5661 3.6306 3.6306 4.1764 4.1764 4.2153 4.2153 4.4350 4.4350 4.4894 4.4894 4.7502 4.7502 4.7966 4.7966 4.9316 4.9316 4.9394 4.9394 5.4032 5.4032 5.4869 5.4869 5.7992 5.7992 5.9458 5.9458 6.2173 6.2173 6.3247 6.3247 6.4132 6.4132 6.4236 6.4236 6.4612 6.4612 6.5286 6.5286 6.9991 6.9991 7.0636 7.0636 7.1825 7.1825 7.2698 7.2698 14.3462 14.3462 14.4272 14.4272 14.7112 14.7112 14.7525 14.7525 14.7592 14.7592 14.8959 14.8959 15.0497 15.0497 15.0984 15.0984 15.2181 15.2181 15.2275 15.2275 16.5551 16.5551 16.7010 16.7010 17.0864 17.0864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1321 ( 7079 PWs) bands (ev): -31.0089 -31.0089 -31.0089 -31.0089 -13.4765 -13.4754 -13.3902 -13.3882 -12.8647 -12.8591 -12.6493 -12.6423 -12.3468 -12.3397 -12.2668 -12.2571 -12.0261 -12.0205 -11.9638 -11.9581 -11.8794 -11.8793 -11.8301 -11.8275 -11.3761 -11.3654 -11.2263 -11.2161 -10.9673 -10.9596 -10.8545 -10.8497 -10.5152 -10.5084 -10.4835 -10.4736 -10.3804 -10.3720 -10.3461 -10.3407 -10.1118 -10.1111 -10.0762 -10.0758 -1.8971 -1.8971 -1.7751 -1.7750 -1.4273 -1.4271 -1.3957 -1.3955 0.0359 0.0360 0.2378 0.2379 0.5794 0.5803 0.7241 0.7251 0.8457 0.8473 0.9723 0.9732 1.0977 1.0988 1.3070 1.3077 1.6341 1.6341 1.7279 1.7281 1.9960 1.9977 2.0144 2.0163 2.5346 2.5400 2.5886 2.5943 3.6314 3.6334 3.6723 3.6732 4.1041 4.1082 4.1239 4.1259 4.4245 4.4255 4.5690 4.5699 4.6142 4.6161 4.7603 4.7611 5.0839 5.0848 5.1378 5.1388 5.4302 5.4311 5.4701 5.4718 5.7813 5.7843 5.8453 5.8457 6.1788 6.1797 6.2075 6.2088 6.4543 6.4553 6.5009 6.5036 6.5369 6.5377 6.5530 6.5546 6.8784 6.8793 6.9251 6.9255 7.2781 7.2783 7.3158 7.3159 14.3641 14.3650 14.4026 14.4037 14.7319 14.7320 14.7585 14.7590 14.8151 14.8164 14.8785 14.8803 15.0438 15.0440 15.0733 15.0740 15.2123 15.2128 15.2184 15.2186 16.6248 16.6250 16.6860 16.6863 17.1195 17.1213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919-0.0000 ( 7109 PWs) bands (ev): -31.0084 -31.0084 -31.0084 -31.0084 -13.3789 -13.3787 -13.1882 -13.1882 -12.8712 -12.8687 -12.4747 -12.4744 -12.3135 -12.3100 -12.2608 -12.2449 -12.0592 -12.0404 -12.0115 -12.0087 -11.9143 -11.9076 -11.8792 -11.8673 -11.5039 -11.4751 -11.3078 -11.3069 -11.2837 -11.2761 -10.9369 -10.9368 -10.5189 -10.5064 -10.4494 -10.4358 -10.4236 -10.4229 -10.3640 -10.3633 -10.1545 -10.1481 -10.0654 -10.0594 -1.7719 -1.7710 -1.3683 -1.3679 -1.3339 -1.3331 -1.1461 -1.1460 -0.2227 -0.2213 0.2785 0.2786 0.2896 0.2912 0.3743 0.3749 1.0651 1.0674 1.1579 1.1598 1.2673 1.2682 1.5472 1.5477 1.7434 1.7440 1.7646 1.7669 1.9951 1.9956 2.1504 2.1504 2.5006 2.5021 2.8491 2.8529 3.1833 3.1842 3.6250 3.6250 3.9988 3.9989 4.0725 4.0765 4.4550 4.4567 4.4735 4.4755 4.8359 4.8380 4.8870 4.8877 5.0364 5.0378 5.1235 5.1237 5.5045 5.5080 5.6459 5.6481 5.8335 5.8347 5.9031 5.9064 5.9312 5.9338 6.0047 6.0055 6.1616 6.1627 6.2532 6.2562 6.4837 6.4850 6.5939 6.5985 6.9418 6.9435 7.1057 7.1062 7.2126 7.2141 7.2869 7.2877 14.2510 14.2515 14.4161 14.4167 14.6145 14.6187 14.6935 14.6972 14.7298 14.7305 14.8081 14.8119 14.9370 14.9380 15.0352 15.0422 15.1625 15.1680 15.2203 15.2235 16.6113 16.6134 16.8174 16.8178 17.0415 17.0421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919 0.1321 ( 7118 PWs) bands (ev): -31.0084 -31.0084 -31.0084 -31.0084 -13.3488 -13.3473 -13.2631 -13.2606 -12.7516 -12.7436 -12.5569 -12.5450 -12.3336 -12.3239 -12.2736 -12.2619 -12.0622 -12.0537 -11.9984 -11.9871 -11.9165 -11.9011 -11.8617 -11.8553 -11.4835 -11.4596 -11.4151 -11.4057 -11.1476 -11.1415 -10.9807 -10.9792 -10.5053 -10.4915 -10.4688 -10.4532 -10.4448 -10.4427 -10.3595 -10.3571 -10.1257 -10.1192 -10.0797 -10.0731 -1.7349 -1.7340 -1.5884 -1.5874 -1.1630 -1.1620 -1.0894 -1.0886 -0.1935 -0.1925 0.0265 0.0277 0.3616 0.3627 0.5192 0.5200 1.0781 1.0800 1.1407 1.1425 1.2185 1.2227 1.3948 1.3965 1.7580 1.7603 1.9173 1.9201 2.0245 2.0280 2.1824 2.1841 2.4884 2.4908 2.7246 2.7289 3.3090 3.3110 3.6102 3.6126 3.8787 3.8809 4.0959 4.0985 4.3969 4.3981 4.5128 4.5137 4.7987 4.8018 4.9632 4.9670 5.1762 5.1793 5.2086 5.2143 5.4978 5.5000 5.5777 5.5803 5.7023 5.7112 5.8335 5.8391 5.9042 5.9096 6.0022 6.0050 6.2569 6.2608 6.3027 6.3068 6.4799 6.4847 6.5954 6.6001 6.8692 6.8718 7.0102 7.0114 7.2838 7.2852 7.3274 7.3280 14.2723 14.2739 14.3680 14.3704 14.6477 14.6527 14.7080 14.7107 14.7415 14.7444 14.8380 14.8392 14.9116 14.9169 15.0154 15.0231 15.1677 15.1735 15.2170 15.2208 16.6784 16.6803 16.7830 16.7842 17.0752 17.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839-0.0000 ( 7127 PWs) bands (ev): -31.0075 -31.0075 -31.0075 -31.0075 -13.0643 -13.0639 -12.9034 -12.9033 -12.5726 -12.5723 -12.4632 -12.4466 -12.3451 -12.3445 -12.2087 -12.2075 -12.1598 -12.1152 -12.0250 -12.0249 -12.0023 -11.9971 -11.9399 -11.9349 -11.6789 -11.6657 -11.6290 -11.6120 -11.5740 -11.5654 -11.2609 -11.2606 -10.4710 -10.4703 -10.4571 -10.4463 -10.4349 -10.4330 -10.4261 -10.4250 -10.1520 -10.1483 -10.0738 -10.0705 -1.4044 -1.4033 -1.1208 -1.1207 -1.0029 -1.0024 -0.7176 -0.7171 -0.5182 -0.5172 0.0825 0.0836 0.1008 0.1017 0.2530 0.2531 1.2038 1.2078 1.3693 1.3741 1.4995 1.5041 1.6947 1.6996 1.9593 1.9625 2.0714 2.0730 2.1404 2.1443 2.3575 2.3576 2.6708 2.6722 2.9207 2.9248 2.9304 2.9321 3.2542 3.2546 3.8677 3.8697 4.0736 4.0740 4.1064 4.1079 4.4927 4.4930 4.7031 4.7035 4.8964 4.8966 4.9926 4.9941 5.2368 5.2377 5.4610 5.4636 5.5447 5.5461 5.5959 5.5959 5.6790 5.6798 6.0173 6.0244 6.1137 6.1198 6.1901 6.1902 6.2365 6.2387 6.3307 6.3351 6.4555 6.4617 6.8997 6.9011 7.0498 7.0507 7.2676 7.2684 7.3780 7.3786 14.1956 14.1967 14.3236 14.3238 14.5437 14.5483 14.6008 14.6067 14.6384 14.6390 14.6478 14.6479 14.9247 14.9311 15.0123 15.0134 15.0501 15.0539 15.0949 15.0969 16.6342 16.6349 16.7631 16.7631 17.0362 17.0366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839 0.1321 ( 7141 PWs) bands (ev): -31.0075 -31.0075 -31.0075 -31.0075 -13.0373 -13.0347 -12.9619 -12.9583 -12.5419 -12.5337 -12.4327 -12.4083 -12.3401 -12.3295 -12.2263 -12.2061 -12.1781 -12.1445 -12.0812 -12.0469 -11.9863 -11.9713 -11.9488 -11.9369 -11.7497 -11.7121 -11.6428 -11.6269 -11.4557 -11.4445 -11.3063 -11.3016 -10.4927 -10.4904 -10.4730 -10.4701 -10.4293 -10.4197 -10.3913 -10.3907 -10.1345 -10.1301 -10.0934 -10.0893 -1.3839 -1.3829 -1.2575 -1.2570 -0.8866 -0.8864 -0.6415 -0.6412 -0.4991 -0.4979 -0.1672 -0.1658 0.1968 0.1978 0.3190 0.3199 1.2611 1.2657 1.3957 1.4009 1.4074 1.4121 1.5621 1.5670 1.9593 1.9618 2.0579 2.0615 2.3044 2.3096 2.4639 2.4678 2.6104 2.6115 2.7927 2.7978 3.0742 3.0787 3.2294 3.2332 3.7782 3.7799 3.8783 3.8802 4.2915 4.2950 4.5358 4.5399 4.7074 4.7084 4.8669 4.8692 5.0685 5.0694 5.2383 5.2425 5.3901 5.3918 5.5076 5.5098 5.6689 5.6715 5.7494 5.7518 5.9935 5.9957 6.0379 6.0393 6.1437 6.1502 6.2149 6.2217 6.4199 6.4244 6.4977 6.5021 6.8424 6.8446 6.9577 6.9601 7.3322 7.3334 7.3861 7.3869 14.2307 14.2328 14.3025 14.3050 14.5301 14.5349 14.5696 14.5746 14.6537 14.6566 14.6834 14.6863 14.9196 14.9249 14.9945 14.9962 15.0669 15.0719 15.0927 15.0973 16.7245 16.7252 16.8070 16.8076 17.0343 17.0348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919 0.0000 ( 7129 PWs) bands (ev): -31.0099 -31.0099 -31.0098 -31.0098 -13.8120 -13.8110 -13.6984 -13.6984 -12.6500 -12.6260 -12.3966 -12.3912 -12.3093 -12.2284 -12.0922 -12.0921 -12.0332 -12.0217 -11.9458 -11.9253 -11.8081 -11.7910 -11.7675 -11.7273 -11.4364 -11.4360 -11.3693 -11.3397 -11.1439 -11.1364 -10.7170 -10.7167 -10.5216 -10.5192 -10.3635 -10.3619 -10.3595 -10.3579 -10.2374 -10.2371 -10.1712 -10.1703 -9.9936 -9.9900 -1.8725 -1.8703 -1.6077 -1.6059 -1.1253 -1.1228 -0.9197 -0.9182 -0.6668 -0.6660 -0.2952 -0.2942 0.0519 0.0520 0.2816 0.2847 0.4728 0.4772 0.8017 0.8027 0.9754 0.9768 1.1430 1.1435 1.4871 1.4874 1.9230 1.9260 2.2898 2.2917 2.4233 2.4267 2.6039 2.6069 3.0826 3.0852 3.1260 3.1297 3.7779 3.7779 4.0999 4.1031 4.1894 4.1909 4.6760 4.6791 4.6836 4.6849 4.8607 4.8608 4.9854 4.9862 5.3013 5.3023 5.5304 5.5316 5.6177 5.6218 5.7701 5.7723 5.8670 5.8681 5.9156 5.9160 6.0357 6.0387 6.0801 6.0849 6.1861 6.1888 6.3736 6.3743 6.3931 6.3970 6.6006 6.6029 6.6813 6.6842 6.9343 6.9357 7.0570 7.0589 7.1507 7.1520 14.0473 14.0481 14.3933 14.3948 14.5362 14.5386 14.5732 14.5826 14.6853 14.6881 14.7759 14.7864 14.9008 14.9115 15.0127 15.0233 15.0862 15.0904 15.3378 15.3390 16.0170 16.0196 16.5746 16.5764 17.0211 17.0214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1919-0.1321 ( 7118 PWs) bands (ev): -31.0099 -31.0099 -31.0098 -31.0098 -13.7880 -13.7864 -13.7321 -13.7304 -12.5756 -12.5427 -12.4474 -12.4134 -12.2857 -12.2248 -12.1773 -12.1328 -12.0402 -12.0026 -11.9702 -11.9632 -11.8106 -11.7829 -11.7582 -11.7369 -11.4313 -11.4113 -11.3809 -11.3574 -11.0537 -11.0439 -10.8045 -10.7989 -10.4744 -10.4714 -10.3722 -10.3703 -10.3535 -10.3512 -10.2523 -10.2499 -10.1307 -10.1277 -10.0361 -10.0322 -1.7972 -1.7949 -1.6563 -1.6541 -1.1400 -1.1375 -1.0741 -1.0720 -0.5020 -0.5001 -0.2976 -0.2968 0.0653 0.0671 0.3506 0.3519 0.4737 0.4779 0.7013 0.7023 0.8886 0.8912 1.0968 1.0989 1.6539 1.6571 2.0094 2.0113 2.1587 2.1617 2.4429 2.4467 2.6332 2.6382 2.8979 2.9049 3.3089 3.3123 3.5973 3.5987 4.1792 4.1823 4.3342 4.3345 4.4425 4.4448 4.6668 4.6694 4.9786 4.9834 5.1984 5.2021 5.3407 5.3423 5.4600 5.4638 5.6042 5.6077 5.6850 5.6898 5.7886 5.7904 5.8981 5.9017 6.0282 6.0382 6.1675 6.1694 6.2629 6.2677 6.3464 6.3526 6.3984 6.4056 6.5457 6.5508 6.6530 6.6556 6.8314 6.8330 7.0854 7.0876 7.1980 7.1996 14.1013 14.1028 14.3156 14.3174 14.5787 14.5868 14.6026 14.6082 14.6679 14.6737 14.7968 14.8058 14.8709 14.8784 14.9629 14.9721 15.1643 15.1661 15.3321 15.3334 16.1573 16.1599 16.4605 16.4629 16.8989 16.9004 occupation numbers 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6.1962 6.2029 6.2795 6.2799 6.3540 6.3542 6.4347 6.4357 6.6231 6.6275 6.8344 6.8384 7.0009 7.0035 7.0042 7.0050 7.2518 7.2520 14.1298 14.1309 14.4493 14.4504 14.5243 14.5264 14.6231 14.6238 14.7042 14.7067 14.7553 14.7573 14.9009 14.9017 14.9598 14.9601 15.0964 15.1006 15.1942 15.1954 16.7097 16.7120 17.0151 17.0154 17.0762 17.0796 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 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5.5000 5.5777 5.5803 5.7023 5.7112 5.8335 5.8391 5.9042 5.9096 6.0022 6.0050 6.2568 6.2608 6.3027 6.3069 6.4800 6.4848 6.5953 6.6000 6.8692 6.8718 7.0102 7.0113 7.2838 7.2852 7.3274 7.3280 14.2723 14.2740 14.3680 14.3704 14.6476 14.6527 14.7080 14.7107 14.7415 14.7443 14.8379 14.8392 14.9116 14.9169 15.0155 15.0231 15.1677 15.1735 15.2171 15.2208 16.6784 16.6803 16.7830 16.7842 17.0751 17.0756 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 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-0.7171 -0.5182 -0.5172 0.0825 0.0836 0.1009 0.1018 0.2530 0.2531 1.2038 1.2078 1.3693 1.3741 1.4995 1.5041 1.6947 1.6996 1.9592 1.9624 2.0714 2.0730 2.1405 2.1443 2.3575 2.3576 2.6708 2.6722 2.9207 2.9248 2.9305 2.9321 3.2542 3.2546 3.8677 3.8697 4.0736 4.0740 4.1064 4.1079 4.4927 4.4930 4.7031 4.7035 4.8964 4.8966 4.9926 4.9941 5.2368 5.2378 5.4610 5.4636 5.5447 5.5460 5.5959 5.5959 5.6790 5.6798 6.0173 6.0245 6.1137 6.1197 6.1901 6.1902 6.2365 6.2388 6.3308 6.3352 6.4555 6.4617 6.8997 6.9011 7.0498 7.0507 7.2676 7.2684 7.3780 7.3786 14.1957 14.1967 14.3236 14.3238 14.5436 14.5483 14.6008 14.6067 14.6384 14.6390 14.6478 14.6479 14.9246 14.9310 15.0124 15.0134 15.0501 15.0539 15.0950 15.0969 16.6343 16.6349 16.7631 16.7631 17.0362 17.0366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839-0.1321 ( 7141 PWs) bands (ev): -31.0075 -31.0075 -31.0075 -31.0075 -13.0373 -13.0347 -12.9619 -12.9583 -12.5419 -12.5337 -12.4327 -12.4083 -12.3401 -12.3295 -12.2263 -12.2061 -12.1781 -12.1445 -12.0812 -12.0469 -11.9863 -11.9713 -11.9488 -11.9370 -11.7497 -11.7121 -11.6428 -11.6269 -11.4557 -11.4445 -11.3063 -11.3015 -10.4927 -10.4905 -10.4731 -10.4701 -10.4293 -10.4197 -10.3913 -10.3907 -10.1345 -10.1301 -10.0934 -10.0893 -1.3839 -1.3829 -1.2575 -1.2570 -0.8866 -0.8864 -0.6415 -0.6412 -0.4991 -0.4979 -0.1672 -0.1658 0.1968 0.1978 0.3189 0.3199 1.2611 1.2657 1.3957 1.4009 1.4074 1.4121 1.5621 1.5670 1.9592 1.9617 2.0580 2.0616 2.3044 2.3096 2.4639 2.4678 2.6104 2.6115 2.7927 2.7978 3.0742 3.0788 3.2294 3.2332 3.7782 3.7799 3.8783 3.8802 4.2915 4.2950 4.5359 4.5399 4.7074 4.7084 4.8669 4.8692 5.0684 5.0694 5.2383 5.2425 5.3901 5.3918 5.5076 5.5098 5.6689 5.6715 5.7494 5.7518 5.9936 5.9957 6.0378 6.0393 6.1437 6.1502 6.2149 6.2217 6.4200 6.4245 6.4977 6.5021 6.8424 6.8446 6.9577 6.9601 7.3322 7.3334 7.3861 7.3869 14.2307 14.2328 14.3025 14.3050 14.5300 14.5348 14.5696 14.5746 14.6537 14.6567 14.6834 14.6863 14.9195 14.9249 14.9946 14.9962 15.0669 15.0719 15.0927 15.0973 16.7245 16.7252 16.8069 16.8076 17.0343 17.0348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1484 ev ! total energy = -656.90351717 Ry Harris-Foulkes estimate = -656.90351718 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.15040940 Ry hartree contribution = 149.65555707 Ry xc contribution = -154.62515417 Ry ewald contribution = -514.78351068 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file CaB4O7.save init_run : 15.76s CPU 8.43s WALL ( 1 calls) electrons : 944.20s CPU 636.69s WALL ( 1 calls) Called by init_run: wfcinit : 14.56s CPU 7.71s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 762.50s CPU 540.84s WALL ( 32 calls) sum_band : 172.02s CPU 90.13s WALL ( 32 calls) v_of_rho : 0.42s CPU 0.21s WALL ( 33 calls) v_h : 0.04s CPU 0.02s WALL ( 33 calls) v_xc : 0.38s CPU 0.19s WALL ( 33 calls) newd : 8.45s CPU 4.96s WALL ( 33 calls) mix_rho : 0.39s CPU 0.21s WALL ( 32 calls) Called by c_bands: init_us_2 : 2.25s CPU 1.22s WALL ( 1690 calls) cegterg : 740.52s CPU 529.32s WALL ( 832 calls) Called by sum_band: sum_band:bec : 15.14s CPU 7.67s WALL ( 832 calls) addusdens : 4.54s CPU 2.88s WALL ( 32 calls) Called by *egterg: h_psi : 451.82s CPU 284.11s WALL ( 3146 calls) s_psi : 49.11s CPU 33.02s WALL ( 3146 calls) g_psi : 0.81s CPU 0.50s WALL ( 2288 calls) cdiaghg : 158.21s CPU 149.28s WALL ( 3120 calls) cegterg:over : 23.17s CPU 22.58s WALL ( 2288 calls) cegterg:upda : 26.37s CPU 18.39s WALL ( 2288 calls) cegterg:last : 6.80s CPU 6.74s WALL ( 835 calls) cdiaghg:chol : 9.74s CPU 9.59s WALL ( 3120 calls) cdiaghg:inve : 7.63s CPU 7.22s WALL ( 3120 calls) cdiaghg:para : 14.08s CPU 13.57s WALL ( 6240 calls) Called by h_psi: h_psi:vloc : 345.28s CPU 214.45s WALL ( 3146 calls) h_psi:vnl : 104.82s CPU 68.70s WALL ( 3146 calls) add_vuspsi : 52.50s CPU 34.02s WALL ( 3146 calls) General routines calbec : 82.30s CPU 50.00s WALL ( 3978 calls) fft : 1.40s CPU 0.74s WALL ( 1007 calls) ffts : 0.16s CPU 0.09s WALL ( 260 calls) fftw : 436.97s CPU 259.87s WALL ( 1575236 calls) interpolate : 0.40s CPU 0.23s WALL ( 260 calls) Parallel routines fft_scatter : 162.86s CPU 100.71s WALL ( 1576503 calls) PWSCF : 16m 6.59s CPU 11m 1.81s WALL This run was terminated on: 20:40:48 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=