Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 45 13 3730 1631 266 Max 79 46 14 3734 1674 270 Sum 5645 3293 977 268667 118895 19237 bravais-lattice index = 14 lattice parameter (alat) = 15.2527 a.u. unit-cell volume = 2731.5820 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 15.252653 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 268667 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 118895 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 420, 172) NL pseudopotentials 1.41 Mb ( 210, 440) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3734) G-vector shells 0.01 Mb ( 801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.41 Mb ( 420, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.31 Mb ( 440, 2, 172) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 143.81720, renormalised to 144.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 42.9 secs total energy = -860.70093095 Ry Harris-Foulkes estimate = -862.42399915 Ry estimated scf accuracy < 2.42145905 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 4.1 total cpu time spent up to now is 76.6 secs total energy = -861.19802284 Ry Harris-Foulkes estimate = -862.52271116 Ry estimated scf accuracy < 2.74849327 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 3.3 total cpu time spent up to now is 103.8 secs total energy = -861.69391269 Ry Harris-Foulkes estimate = -861.94954253 Ry estimated scf accuracy < 1.53184150 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 123.7 secs total energy = -861.76111350 Ry Harris-Foulkes estimate = -862.01842293 Ry estimated scf accuracy < 1.63119827 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 142.2 secs total energy = -861.91248166 Ry Harris-Foulkes estimate = -862.21391976 Ry estimated scf accuracy < 2.70510632 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 160.6 secs total energy = -861.70384185 Ry Harris-Foulkes estimate = -861.92978549 Ry estimated scf accuracy < 1.74716392 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 178.9 secs total energy = -862.01922866 Ry Harris-Foulkes estimate = -862.05412629 Ry estimated scf accuracy < 2.24734542 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 197.5 secs total energy = -861.93766728 Ry Harris-Foulkes estimate = -862.02312425 Ry estimated scf accuracy < 2.12012145 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 216.0 secs total energy = -861.92222838 Ry Harris-Foulkes estimate = -861.96404117 Ry estimated scf accuracy < 0.84701822 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 234.4 secs total energy = -861.89815250 Ry Harris-Foulkes estimate = -861.92799460 Ry estimated scf accuracy < 0.73280199 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 252.8 secs total energy = -861.87711981 Ry Harris-Foulkes estimate = -861.90540701 Ry estimated scf accuracy < 0.77009238 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 271.2 secs total energy = -861.88193094 Ry Harris-Foulkes estimate = -861.88732757 Ry estimated scf accuracy < 0.16601682 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.2 total cpu time spent up to now is 290.1 secs total energy = -861.89095930 Ry Harris-Foulkes estimate = -861.88925863 Ry estimated scf accuracy < 0.36760114 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 309.8 secs total energy = -861.87996010 Ry Harris-Foulkes estimate = -861.89173479 Ry estimated scf accuracy < 0.59124217 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 328.2 secs total energy = -861.88696571 Ry Harris-Foulkes estimate = -861.88714256 Ry estimated scf accuracy < 0.02778560 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 5.3 total cpu time spent up to now is 353.3 secs total energy = -861.88873402 Ry Harris-Foulkes estimate = -861.88707223 Ry estimated scf accuracy < 0.01332215 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-06, avg # of iterations = 3.8 total cpu time spent up to now is 375.6 secs total energy = -861.88527915 Ry Harris-Foulkes estimate = -861.89354395 Ry estimated scf accuracy < 0.40406494 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-06, avg # of iterations = 1.2 total cpu time spent up to now is 394.2 secs total energy = -861.88673152 Ry Harris-Foulkes estimate = -861.88747409 Ry estimated scf accuracy < 0.05218533 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 412.7 secs total energy = -861.88702022 Ry Harris-Foulkes estimate = -861.88701206 Ry estimated scf accuracy < 0.00393978 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 2.4 total cpu time spent up to now is 432.9 secs total energy = -861.88703851 Ry Harris-Foulkes estimate = -861.88702884 Ry estimated scf accuracy < 0.00539249 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 451.5 secs total energy = -861.88698355 Ry Harris-Foulkes estimate = -861.88704359 Ry estimated scf accuracy < 0.00655507 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 469.8 secs total energy = -861.88696671 Ry Harris-Foulkes estimate = -861.88699934 Ry estimated scf accuracy < 0.00170497 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.18E-06, avg # of iterations = 2.1 total cpu time spent up to now is 489.7 secs total energy = -861.88698410 Ry Harris-Foulkes estimate = -861.88698445 Ry estimated scf accuracy < 0.00000756 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.25E-09, avg # of iterations = 4.7 total cpu time spent up to now is 516.9 secs total energy = -861.88698561 Ry Harris-Foulkes estimate = -861.88698578 Ry estimated scf accuracy < 0.00000486 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.38E-09, avg # of iterations = 2.2 total cpu time spent up to now is 537.0 secs total energy = -861.88698567 Ry Harris-Foulkes estimate = -861.88698572 Ry estimated scf accuracy < 0.00000022 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 565.0 secs total energy = -861.88698570 Ry Harris-Foulkes estimate = -861.88698576 Ry estimated scf accuracy < 0.00000203 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 1.5 total cpu time spent up to now is 584.5 secs total energy = -861.88698572 Ry Harris-Foulkes estimate = -861.88698574 Ry estimated scf accuracy < 0.00000049 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 1.0 total cpu time spent up to now is 605.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14771 PWs) bands (ev): -21.2335 -21.2335 -21.1332 -21.1332 -21.1224 -21.1224 -21.1224 -21.1224 -21.1224 -21.1224 -21.1117 -21.1117 -21.1117 -21.1117 -21.1117 -21.1117 -18.2748 -18.2748 -18.2748 -18.2748 -18.2747 -18.2747 -18.2706 -18.2706 -18.2706 -18.2706 -18.2294 -18.2294 -8.7473 -8.7473 -8.4876 -8.4876 -8.4876 -8.4876 -8.4405 -8.4405 -8.4380 -8.4380 -8.4380 -8.4380 -6.0400 -6.0400 -5.9855 -5.9855 -5.9769 -5.9769 -5.9769 -5.9769 -5.8794 -5.8794 -5.8794 -5.8794 -5.8115 -5.8115 -5.6574 -5.6574 -5.2862 -5.2862 -5.2862 -5.2862 -5.2075 -5.2075 -5.2075 -5.2075 -5.1056 -5.1056 -5.1056 -5.1056 -5.0476 -5.0476 -4.9662 -4.9662 -4.9662 -4.9662 -4.9188 -4.9188 -4.9188 -4.9188 -4.8503 -4.8503 -4.8389 -4.8389 -4.7720 -4.7720 -4.7720 -4.7720 -4.7687 -4.7687 -1.2244 -1.2244 -0.9394 -0.9394 -0.9394 -0.9394 -0.8397 -0.8397 -0.8268 -0.8268 -0.8268 -0.8268 -0.0134 -0.0134 -0.0019 -0.0019 0.0011 0.0011 0.0011 0.0011 0.0167 0.0167 0.0167 0.0167 0.0456 0.0456 0.0615 0.0615 0.0851 0.0851 0.0851 0.0851 0.1248 0.1248 0.1248 0.1248 5.0868 5.0868 5.0868 5.0868 5.1024 5.1024 5.4265 5.4265 5.4265 5.4265 5.4273 5.4273 5.4428 5.4428 5.4428 5.4428 5.4631 5.4631 5.4896 5.4896 5.5115 5.5115 5.5115 5.5115 8.3411 8.3411 10.0576 10.0576 10.0576 10.0576 10.1689 10.1689 10.1894 10.1894 10.1894 10.1894 10.2428 10.2428 10.2582 10.2582 10.2582 10.2582 10.8038 10.8038 11.5074 11.5074 11.5074 11.5077 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 0.9749 0.9749 0.9749 0.9749 0.9735 0.9735 0.9211 0.9211 0.9211 0.9211 0.7245 0.7245 0.2725 0.2725 0.0699 0.0699 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 14901 PWs) bands (ev): -21.2180 -21.2180 -21.1432 -21.1432 -21.1341 -21.1341 -21.1301 -21.1301 -21.1207 -21.1207 -21.1127 -21.1127 -21.1056 -21.1056 -21.1053 -21.1053 -18.2741 -18.2741 -18.2736 -18.2735 -18.2713 -18.2713 -18.2690 -18.2690 -18.2681 -18.2681 -18.2378 -18.2378 -8.6973 -8.6971 -8.5011 -8.5007 -8.4869 -8.4842 -8.4634 -8.4596 -8.4527 -8.4512 -8.4498 -8.4493 -6.0307 -6.0144 -6.0130 -6.0062 -5.9964 -5.9491 -5.9491 -5.9270 -5.9205 -5.9033 -5.8844 -5.8501 -5.8297 -5.8252 -5.6964 -5.6907 -5.3168 -5.3115 -5.2644 -5.2526 -5.2005 -5.1777 -5.1756 -5.1730 -5.1069 -5.1068 -5.0881 -5.0836 -5.0455 -5.0316 -4.9930 -4.9849 -4.9840 -4.9730 -4.9274 -4.9229 -4.9055 -4.8867 -4.8614 -4.8458 -4.8453 -4.8341 -4.7968 -4.7950 -4.7658 -4.7580 -4.7576 -4.7521 -1.1710 -1.1696 -0.9600 -0.9598 -0.9470 -0.9447 -0.8681 -0.8629 -0.8440 -0.8432 -0.8332 -0.8316 -0.1019 -0.0992 -0.0983 -0.0845 0.0014 0.0051 0.0084 0.0091 0.0249 0.0288 0.0435 0.0442 0.0588 0.0718 0.0804 0.0837 0.1023 0.1110 0.1148 0.1212 0.1262 0.1295 0.1384 0.1468 5.1062 5.1106 5.1258 5.1320 5.1631 5.1667 5.3686 5.3768 5.3770 5.3831 5.3917 5.3977 5.4259 5.4270 5.4521 5.4554 5.4607 5.4613 5.4890 5.4931 5.4941 5.5004 5.5029 5.5038 8.5796 8.5803 9.8102 9.8143 9.9243 9.9248 9.9643 9.9648 10.1322 10.1332 10.1402 10.1474 10.4755 10.4767 10.6428 10.6559 10.6735 10.6754 11.0784 11.0851 11.3387 11.3477 11.4305 11.4386 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 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0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 14864 PWs) bands (ev): -21.1805 -21.1805 -21.1805 -21.1805 -21.1365 -21.1365 -21.1365 -21.1365 -21.1166 -21.1166 -21.1166 -21.1166 -21.1017 -21.1017 -21.1017 -21.1017 -18.2727 -18.2727 -18.2726 -18.2726 -18.2680 -18.2680 -18.2679 -18.2679 -18.2558 -18.2558 -18.2558 -18.2558 -8.5840 -8.5840 -8.5825 -8.5825 -8.4824 -8.4824 -8.4762 -8.4762 -8.4654 -8.4654 -8.4642 -8.4642 -6.0402 -6.0402 -6.0022 -6.0022 -5.9525 -5.9525 -5.9279 -5.9279 -5.9016 -5.9016 -5.8898 -5.8898 -5.7929 -5.7929 -5.7703 -5.7703 -5.3151 -5.3151 -5.2479 -5.2479 -5.1960 -5.1960 -5.1271 -5.1271 -5.0922 -5.0922 -5.0744 -5.0744 -5.0203 -5.0203 -5.0111 -5.0111 -4.9623 -4.9623 -4.9619 -4.9619 -4.8949 -4.8949 -4.8603 -4.8603 -4.8458 -4.8458 -4.7898 -4.7898 -4.7657 -4.7657 -4.7432 -4.7432 -1.0296 -1.0296 -1.0230 -1.0230 -0.9399 -0.9399 -0.9380 -0.9380 -0.8601 -0.8601 -0.8564 -0.8564 -0.1019 -0.1019 -0.0997 -0.0997 -0.0349 -0.0349 -0.0276 -0.0276 0.0204 0.0204 0.0208 0.0208 0.0630 0.0630 0.0732 0.0732 0.1349 0.1349 0.1416 0.1416 0.1670 0.1670 0.1717 0.1717 5.1518 5.1518 5.1602 5.1602 5.2912 5.2912 5.2982 5.2982 5.3576 5.3576 5.3664 5.3664 5.4021 5.4021 5.4028 5.4028 5.4579 5.4579 5.4626 5.4626 5.4938 5.4938 5.5035 5.5035 9.1839 9.1839 9.1869 9.1869 9.9121 9.9121 9.9169 9.9169 10.1659 10.1659 10.1791 10.1791 10.6996 10.6996 10.7038 10.7038 11.1814 11.1815 11.1832 11.1834 11.2820 11.2823 11.2891 11.2894 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 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10.6754 11.0785 11.0852 11.3398 11.3490 11.4307 11.4396 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 0.9996 0.9993 0.9993 0.9989 0.9980 0.9969 0.9760 0.9739 0.8555 0.8225 0.7582 0.7499 0.2813 0.2248 0.2126 0.1452 0.1237 0.1169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2652 0.4593 ( 14854 PWs) bands (ev): -21.1916 -21.1916 -21.1554 -21.1554 -21.1540 -21.1540 -21.1365 -21.1365 -21.1169 -21.1169 -21.1136 -21.1136 -21.1018 -21.1018 -21.1008 -21.1008 -18.2726 -18.2725 -18.2695 -18.2695 -18.2694 -18.2694 -18.2660 -18.2659 -18.2645 -18.2645 -18.2508 -18.2508 -8.6156 -8.6152 -8.5244 -8.5223 -8.5089 -8.5077 -8.4762 -8.4761 -8.4710 -8.4680 -8.4634 -8.4608 -6.0352 -6.0311 -6.0105 -5.9818 -5.9755 -5.9551 -5.9501 -5.9386 -5.8879 -5.8859 -5.8782 -5.8482 -5.8391 -5.8208 -5.7641 -5.7531 -5.3638 -5.2776 -5.2261 -5.2203 -5.1970 -5.1911 -5.1516 -5.1383 -5.1123 -5.0901 -5.0761 -5.0722 -5.0458 -5.0445 -5.0009 -4.9971 -4.9634 -4.9575 -4.9374 -4.9281 -4.9060 -4.8951 -4.8599 -4.8597 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5.2912 5.2912 5.2982 5.2982 5.3576 5.3576 5.3664 5.3664 5.4021 5.4021 5.4028 5.4028 5.4579 5.4579 5.4626 5.4626 5.4938 5.4938 5.5035 5.5035 9.1839 9.1839 9.1869 9.1869 9.9121 9.9121 9.9169 9.9169 10.1659 10.1659 10.1791 10.1791 10.6996 10.6996 10.7038 10.7038 11.1813 11.1815 11.1831 11.1833 11.2820 11.2823 11.2890 11.2892 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 0.9998 0.9998 0.9997 0.9997 0.9957 0.9957 0.9955 0.9955 0.7942 0.7942 0.7317 0.7317 0.2168 0.2168 0.1189 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5303 0.0000 ( 14854 PWs) bands (ev): -21.1916 -21.1916 -21.1554 -21.1554 -21.1540 -21.1540 -21.1365 -21.1365 -21.1169 -21.1169 -21.1136 -21.1136 -21.1018 -21.1018 -21.1008 -21.1008 -18.2726 -18.2725 -18.2695 -18.2695 -18.2694 -18.2694 -18.2660 -18.2659 -18.2645 -18.2645 -18.2508 -18.2508 -8.6156 -8.6152 -8.5244 -8.5223 -8.5089 -8.5077 -8.4762 -8.4761 -8.4710 -8.4680 -8.4634 -8.4608 -6.0352 -6.0311 -6.0105 -5.9818 -5.9755 -5.9551 -5.9501 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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 0.9999 0.9998 0.9997 0.9996 0.9939 0.9927 0.9850 0.9753 0.9725 0.9534 0.6675 0.4860 0.4080 0.2873 0.1183 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 14901 PWs) bands (ev): -21.2180 -21.2180 -21.1432 -21.1432 -21.1341 -21.1341 -21.1301 -21.1301 -21.1207 -21.1207 -21.1127 -21.1127 -21.1056 -21.1056 -21.1053 -21.1053 -18.2741 -18.2741 -18.2736 -18.2735 -18.2713 -18.2713 -18.2690 -18.2690 -18.2681 -18.2681 -18.2378 -18.2378 -8.6973 -8.6971 -8.5011 -8.5007 -8.4869 -8.4842 -8.4634 -8.4596 -8.4527 -8.4512 -8.4498 -8.4493 -6.0307 -6.0144 -6.0130 -6.0062 -5.9964 -5.9491 -5.9490 -5.9270 -5.9205 -5.9033 -5.8844 -5.8501 -5.8297 -5.8252 -5.6964 -5.6907 -5.3168 -5.3115 -5.2644 -5.2526 -5.2005 -5.1777 -5.1756 -5.1730 -5.1069 -5.1068 -5.0881 -5.0836 -5.0455 -5.0316 -4.9930 -4.9849 -4.9840 -4.9730 -4.9274 -4.9229 -4.9055 -4.8867 -4.8614 -4.8458 -4.8453 -4.8341 -4.7968 -4.7950 -4.7658 -4.7580 -4.7576 -4.7521 -1.1710 -1.1696 -0.9600 -0.9598 -0.9470 -0.9447 -0.8681 -0.8629 -0.8440 -0.8432 -0.8332 -0.8316 -0.1019 -0.0992 -0.0983 -0.0845 0.0014 0.0051 0.0084 0.0091 0.0249 0.0288 0.0435 0.0442 0.0588 0.0718 0.0804 0.0837 0.1023 0.1110 0.1148 0.1212 0.1262 0.1295 0.1384 0.1468 5.1062 5.1106 5.1258 5.1320 5.1631 5.1667 5.3686 5.3768 5.3770 5.3832 5.3917 5.3977 5.4259 5.4270 5.4521 5.4554 5.4607 5.4613 5.4890 5.4931 5.4941 5.5004 5.5029 5.5038 8.5796 8.5803 9.8102 9.8143 9.9243 9.9248 9.9643 9.9648 10.1322 10.1332 10.1402 10.1474 10.4755 10.4767 10.6429 10.6559 10.6735 10.6754 11.0784 11.0852 11.3396 11.3488 11.4312 11.4394 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 0.9996 0.9993 0.9993 0.9989 0.9980 0.9969 0.9760 0.9739 0.8555 0.8225 0.7581 0.7498 0.2813 0.2248 0.2126 0.1451 0.1237 0.1169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 14854 PWs) bands (ev): -21.1916 -21.1916 -21.1554 -21.1554 -21.1540 -21.1540 -21.1365 -21.1365 -21.1169 -21.1169 -21.1136 -21.1136 -21.1018 -21.1018 -21.1008 -21.1008 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5.4813 5.4886 5.5036 5.5043 9.0051 9.0068 9.5628 9.5632 9.7033 9.7061 9.9089 9.9093 10.1553 10.1597 10.1868 10.1961 10.6391 10.6408 10.8527 10.8570 10.8628 10.8653 11.2373 11.2391 11.2847 11.2898 11.2936 11.3021 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 0.9999 0.9998 0.9997 0.9996 0.9939 0.9927 0.9850 0.9753 0.9725 0.9534 0.6676 0.4860 0.4080 0.2873 0.1183 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 14854 PWs) bands (ev): -21.1916 -21.1916 -21.1554 -21.1554 -21.1540 -21.1540 -21.1365 -21.1365 -21.1169 -21.1169 -21.1136 -21.1136 -21.1018 -21.1018 -21.1008 -21.1008 -18.2726 -18.2725 -18.2696 -18.2695 -18.2694 -18.2694 -18.2660 -18.2659 -18.2645 -18.2645 -18.2508 -18.2508 -8.6156 -8.6152 -8.5244 -8.5223 -8.5089 -8.5077 -8.4762 -8.4761 -8.4710 -8.4680 -8.4634 -8.4608 -6.0352 -6.0311 -6.0105 -5.9818 -5.9755 -5.9551 -5.9501 -5.9386 -5.8879 -5.8859 -5.8782 -5.8482 -5.8391 -5.8208 -5.7641 -5.7531 -5.3638 -5.2776 -5.2261 -5.2203 -5.1970 -5.1911 -5.1516 -5.1383 -5.1123 -5.0901 -5.0761 -5.0722 -5.0458 -5.0445 -5.0009 -4.9971 -4.9634 -4.9575 -4.9374 -4.9281 -4.9060 -4.8951 -4.8599 -4.8597 -4.8537 -4.8282 -4.8168 -4.8030 -4.7604 -4.7490 -4.7478 -4.7446 -1.0678 -1.0643 -0.9721 -0.9690 -0.9478 -0.9475 -0.9082 -0.9078 -0.8968 -0.8939 -0.8651 -0.8588 -0.1096 -0.1071 -0.1028 -0.0953 -0.0511 -0.0485 -0.0328 -0.0268 0.0273 0.0274 0.0345 0.0404 0.0843 0.0880 0.0996 0.1041 0.1138 0.1207 0.1270 0.1360 0.1533 0.1541 0.1571 0.1681 5.1539 5.1571 5.1712 5.1720 5.2458 5.2468 5.3248 5.3251 5.3559 5.3621 5.3665 5.3680 5.4070 5.4094 5.4194 5.4263 5.4277 5.4352 5.4668 5.4771 5.4813 5.4886 5.5036 5.5043 9.0051 9.0068 9.5628 9.5632 9.7033 9.7060 9.9089 9.9093 10.1553 10.1598 10.1868 10.1961 10.6391 10.6407 10.8527 10.8570 10.8628 10.8653 11.2374 11.2392 11.2847 11.2896 11.2939 11.3022 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 0.9999 0.9998 0.9997 0.9996 0.9939 0.9927 0.9850 0.9753 0.9725 0.9534 0.6675 0.4860 0.4080 0.2873 0.1183 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.6124 ( 14912 PWs) bands (ev): -21.1619 -21.1619 -21.1619 -21.1619 -21.1619 -21.1619 -21.1619 -21.1619 -21.1058 -21.1058 -21.1058 -21.1058 -21.1058 -21.1058 -21.1058 -21.1058 -18.2686 -18.2686 -18.2686 -18.2685 -18.2638 -18.2638 -18.2638 -18.2638 -18.2638 -18.2637 -18.2637 -18.2637 -8.5357 -8.5357 -8.5308 -8.5308 -8.5308 -8.5266 -8.5266 -8.5266 -8.4717 -8.4717 -8.4717 -8.4632 -6.0262 -6.0262 -6.0262 -5.9806 -5.9806 -5.9605 -5.9605 -5.9605 -5.8573 -5.8573 -5.8573 -5.8378 -5.8378 -5.8378 -5.8058 -5.8058 -5.4136 -5.2577 -5.2016 -5.2016 -5.2016 -5.1789 -5.1789 -5.1789 -5.1018 -5.1018 -5.1018 -5.0732 -5.0732 -5.0732 -4.9854 -4.9854 -4.9129 -4.9128 -4.9128 -4.8962 -4.8962 -4.8962 -4.8958 -4.8958 -4.8298 -4.7941 -4.7941 -4.7941 -4.7339 -4.7329 -4.7329 -4.7329 -0.9570 -0.9569 -0.9569 -0.9524 -0.9524 -0.9524 -0.9502 -0.9502 -0.9440 -0.9440 -0.9440 -0.9375 -0.1031 -0.1031 -0.1031 -0.1030 -0.1030 -0.0969 -0.0969 -0.0969 0.0763 0.0763 0.0962 0.0962 0.0962 0.1082 0.1082 0.1082 0.1179 0.1179 0.1179 0.1302 0.1449 0.1449 0.1449 0.1740 5.2335 5.2335 5.2335 5.2360 5.2360 5.2421 5.2422 5.2422 5.3225 5.3348 5.3348 5.3348 5.3935 5.3935 5.3935 5.4127 5.4640 5.4640 5.4640 5.4745 5.4745 5.4824 5.4824 5.4824 9.5504 9.5504 9.5633 9.5633 9.5633 9.5634 9.5634 9.5634 10.2112 10.2112 10.2112 10.2301 10.8295 10.8296 10.8296 10.8313 10.8313 10.8368 10.8368 10.8368 11.3045 11.3045 11.3045 11.3316 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 0.9977 0.9977 0.9977 0.9908 0.7110 0.7110 0.7109 0.5325 0.5325 0.3898 0.3898 0.3898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 14875 PWs) bands (ev): -21.2042 -21.2042 -21.1428 -21.1428 -21.1372 -21.1372 -21.1372 -21.1372 -21.1342 -21.1342 -21.1165 -21.1165 -21.0991 -21.0991 -21.0991 -21.0991 -18.2734 -18.2734 -18.2700 -18.2700 -18.2700 -18.2700 -18.2696 -18.2696 -18.2658 -18.2658 -18.2445 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10.1157 10.1157 10.5251 10.5251 10.8878 10.8878 10.8984 10.8984 11.1457 11.1457 11.2523 11.2523 11.3858 11.3858 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 0.9993 0.9993 0.9989 0.9989 0.9936 0.9936 0.9902 0.9902 0.9824 0.9824 0.9505 0.9505 0.6748 0.6748 0.2039 0.2039 0.1375 0.1375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 14854 PWs) bands (ev): -21.1916 -21.1916 -21.1554 -21.1554 -21.1540 -21.1540 -21.1365 -21.1365 -21.1169 -21.1169 -21.1136 -21.1136 -21.1018 -21.1018 -21.1008 -21.1008 -18.2726 -18.2725 -18.2696 -18.2695 -18.2695 -18.2694 -18.2660 -18.2659 -18.2645 -18.2645 -18.2508 -18.2508 -8.6156 -8.6152 -8.5244 -8.5223 -8.5089 -8.5077 -8.4762 -8.4761 -8.4710 -8.4680 -8.4634 -8.4608 -6.0352 -6.0311 -6.0105 -5.9818 -5.9755 -5.9551 -5.9501 -5.9386 -5.8879 -5.8859 -5.8782 -5.8482 -5.8391 -5.8208 -5.7641 -5.7531 -5.3638 -5.2776 -5.2261 -5.2203 -5.1970 -5.1911 -5.1516 -5.1383 -5.1123 -5.0901 -5.0761 -5.0722 -5.0458 -5.0445 -5.0009 -4.9971 -4.9634 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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 0.9999 0.9998 0.9997 0.9996 0.9939 0.9927 0.9850 0.9753 0.9725 0.9534 0.6675 0.4860 0.4080 0.2873 0.1183 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 14866 PWs) bands (ev): -21.1711 -21.1711 -21.1711 -21.1711 -21.1432 -21.1432 -21.1432 -21.1432 -21.1263 -21.1263 -21.1263 -21.1263 -21.0947 -21.0947 -21.0947 -21.0947 -18.2710 -18.2710 -18.2710 -18.2710 -18.2667 -18.2666 -18.2666 -18.2666 -18.2588 -18.2588 -18.2588 -18.2587 -8.5608 -8.5608 -8.5582 -8.5582 -8.4989 -8.4988 -8.4939 -8.4939 -8.4713 -8.4713 -8.4685 -8.4685 -6.0187 -6.0187 -5.9856 -5.9856 -5.9502 -5.9502 -5.9163 -5.9163 -5.8936 -5.8936 -5.8671 -5.8671 -5.8159 -5.8159 -5.8012 -5.8012 -5.2667 -5.2667 -5.2175 -5.2175 -5.1779 -5.1779 -5.1146 -5.1146 -5.0887 -5.0887 -5.0542 -5.0542 -5.0333 -5.0333 -5.0030 -5.0030 -4.9834 -4.9834 -4.9394 -4.9394 -4.9326 -4.9326 -4.9004 -4.9004 -4.8639 -4.8639 -4.8250 -4.8250 -4.8081 -4.8081 -4.7868 -4.7868 -0.9853 -0.9853 -0.9807 -0.9807 -0.9356 -0.9356 -0.9312 -0.9312 -0.8852 -0.8852 -0.8815 -0.8815 -0.0555 -0.0555 -0.0479 -0.0479 -0.0330 -0.0330 -0.0233 -0.0233 0.0241 0.0241 0.0270 0.0270 0.0539 0.0539 0.0668 0.0669 0.1178 0.1178 0.1294 0.1294 0.1421 0.1421 0.1520 0.1520 5.1647 5.1647 5.1725 5.1725 5.3071 5.3071 5.3137 5.3137 5.3863 5.3863 5.3967 5.3967 5.4097 5.4097 5.4143 5.4143 5.4469 5.4469 5.4518 5.4518 5.4654 5.4654 5.4727 5.4727 9.2733 9.2733 9.2791 9.2791 9.7427 9.7427 9.7498 9.7498 10.0365 10.0365 10.0537 10.0537 10.7797 10.7797 10.7806 10.7807 11.2175 11.2176 11.2279 11.2279 11.3217 11.3220 11.3408 11.3410 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 0.9987 0.9987 0.9971 0.9971 0.9926 0.9926 0.9896 0.9896 0.8965 0.8965 0.8581 0.8581 0.6902 0.6902 0.5650 0.5650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 14901 PWs) bands (ev): -21.2180 -21.2180 -21.1432 -21.1432 -21.1341 -21.1341 -21.1301 -21.1301 -21.1207 -21.1207 -21.1127 -21.1127 -21.1056 -21.1056 -21.1053 -21.1053 -18.2741 -18.2741 -18.2736 -18.2735 -18.2713 -18.2713 -18.2690 -18.2690 -18.2681 -18.2681 -18.2378 -18.2378 -8.6973 -8.6971 -8.5011 -8.5007 -8.4869 -8.4842 -8.4634 -8.4596 -8.4527 -8.4512 -8.4498 -8.4493 -6.0307 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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 0.9996 0.9993 0.9993 0.9989 0.9980 0.9969 0.9760 0.9739 0.8555 0.8225 0.7581 0.7498 0.2814 0.2248 0.2126 0.1452 0.1237 0.1169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 14875 PWs) bands (ev): -21.2042 -21.2042 -21.1428 -21.1428 -21.1372 -21.1372 -21.1372 -21.1372 -21.1342 -21.1342 -21.1165 -21.1165 -21.0991 -21.0991 -21.0991 -21.0991 -18.2734 -18.2734 -18.2700 -18.2700 -18.2700 -18.2700 -18.2696 -18.2696 -18.2658 -18.2658 -18.2445 -18.2445 -8.6541 -8.6541 -8.5117 -8.5117 -8.4789 -8.4789 -8.4729 -8.4729 -8.4721 -8.4721 -8.4593 -8.4593 -6.0318 -6.0318 -5.9803 -5.9803 -5.9677 -5.9677 -5.9339 -5.9339 -5.9009 -5.9009 -5.8629 -5.8629 -5.8440 -5.8440 -5.7238 -5.7238 -5.2925 -5.2925 -5.2291 -5.2291 -5.2036 -5.2036 -5.1302 -5.1302 -5.1025 -5.1025 -5.0659 -5.0659 -5.0447 -5.0447 -5.0112 -5.0112 -4.9687 -4.9687 -4.9421 -4.9421 -4.9028 -4.9028 -4.8682 -4.8682 -4.8284 -4.8284 -4.8202 -4.8202 -4.7936 -4.7936 -4.7763 -4.7763 -1.1082 -1.1082 -0.9653 -0.9653 -0.9364 -0.9364 -0.8855 -0.8855 -0.8766 -0.8766 -0.8324 -0.8324 -0.1013 -0.1013 -0.0937 -0.0937 0.0119 0.0119 0.0143 0.0143 0.0311 0.0311 0.0465 0.0466 0.0601 0.0601 0.0716 0.0716 0.0925 0.0926 0.1136 0.1136 0.1436 0.1436 0.1490 0.1490 5.1436 5.1436 5.1536 5.1536 5.1922 5.1922 5.3781 5.3781 5.3837 5.3837 5.4077 5.4077 5.4134 5.4135 5.4216 5.4216 5.4361 5.4361 5.4664 5.4664 5.4948 5.4948 5.5013 5.5013 8.7697 8.7697 9.7055 9.7055 9.8338 9.8338 9.8462 9.8462 10.0978 10.0978 10.1157 10.1157 10.5251 10.5251 10.8878 10.8878 10.8984 10.8984 11.1456 11.1456 11.2523 11.2523 11.3857 11.3859 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 0.9993 0.9993 0.9989 0.9989 0.9936 0.9936 0.9902 0.9902 0.9824 0.9824 0.9505 0.9505 0.6747 0.6747 0.2039 0.2039 0.1375 0.1375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768-0.6124 ( 14866 PWs) bands (ev): -21.1711 -21.1711 -21.1711 -21.1711 -21.1432 -21.1432 -21.1432 -21.1432 -21.1263 -21.1263 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5.4097 5.4097 5.4143 5.4143 5.4469 5.4469 5.4518 5.4518 5.4654 5.4654 5.4727 5.4727 9.2733 9.2733 9.2791 9.2791 9.7427 9.7427 9.7498 9.7498 10.0365 10.0365 10.0537 10.0537 10.7797 10.7797 10.7806 10.7806 11.2175 11.2175 11.2278 11.2279 11.3219 11.3224 11.3401 11.3401 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 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0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 14864 PWs) bands (ev): -21.1805 -21.1805 -21.1805 -21.1805 -21.1365 -21.1365 -21.1365 -21.1365 -21.1166 -21.1166 -21.1166 -21.1166 -21.1017 -21.1017 -21.1017 -21.1017 -18.2727 -18.2727 -18.2726 -18.2726 -18.2680 -18.2680 -18.2679 -18.2679 -18.2558 -18.2558 -18.2558 -18.2558 -8.5840 -8.5840 -8.5825 -8.5825 -8.4824 -8.4824 -8.4762 -8.4762 -8.4654 -8.4654 -8.4642 -8.4642 -6.0402 -6.0402 -6.0022 -6.0022 -5.9525 -5.9525 -5.9279 -5.9279 -5.9016 -5.9016 -5.8898 -5.8898 -5.7929 -5.7929 -5.7703 -5.7703 -5.3151 -5.3151 -5.2479 -5.2479 -5.1960 -5.1960 -5.1271 -5.1271 -5.0922 -5.0922 -5.0744 -5.0744 -5.0203 -5.0203 -5.0111 -5.0111 -4.9623 -4.9623 -4.9619 -4.9619 -4.8949 -4.8949 -4.8603 -4.8603 -4.8458 -4.8458 -4.7898 -4.7898 -4.7657 -4.7657 -4.7432 -4.7432 -1.0296 -1.0296 -1.0230 -1.0230 -0.9398 -0.9398 -0.9380 -0.9380 -0.8601 -0.8601 -0.8564 -0.8564 -0.1019 -0.1019 -0.0997 -0.0997 -0.0349 -0.0349 -0.0276 -0.0276 0.0204 0.0204 0.0208 0.0208 0.0630 0.0630 0.0732 0.0732 0.1349 0.1349 0.1416 0.1416 0.1670 0.1670 0.1717 0.1717 5.1518 5.1518 5.1602 5.1602 5.2912 5.2912 5.2982 5.2982 5.3576 5.3576 5.3664 5.3664 5.4021 5.4021 5.4028 5.4028 5.4579 5.4579 5.4626 5.4626 5.4938 5.4938 5.5035 5.5035 9.1839 9.1839 9.1869 9.1869 9.9121 9.9121 9.9169 9.9169 10.1659 10.1659 10.1791 10.1791 10.6996 10.6996 10.7038 10.7038 11.1812 11.1813 11.1827 11.1831 11.2819 11.2823 11.2890 11.2893 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 0.9998 0.9998 0.9997 0.9997 0.9957 0.9957 0.9955 0.9955 0.7942 0.7942 0.7317 0.7317 0.2169 0.2169 0.1189 0.1189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 14866 PWs) bands (ev): -21.1711 -21.1711 -21.1711 -21.1711 -21.1432 -21.1432 -21.1432 -21.1432 -21.1263 -21.1263 -21.1263 -21.1263 -21.0947 -21.0947 -21.0947 -21.0947 -18.2710 -18.2710 -18.2710 -18.2710 -18.2666 -18.2666 -18.2666 -18.2666 -18.2588 -18.2588 -18.2588 -18.2588 -8.5608 -8.5608 -8.5582 -8.5582 -8.4988 -8.4988 -8.4939 -8.4939 -8.4713 -8.4713 -8.4685 -8.4685 -6.0187 -6.0187 -5.9856 -5.9856 -5.9502 -5.9502 -5.9163 -5.9163 -5.8936 -5.8936 -5.8671 -5.8671 -5.8159 -5.8159 -5.8012 -5.8012 -5.2667 -5.2667 -5.2175 -5.2175 -5.1779 -5.1779 -5.1146 -5.1146 -5.0887 -5.0887 -5.0542 -5.0542 -5.0333 -5.0333 -5.0030 -5.0030 -4.9834 -4.9834 -4.9394 -4.9394 -4.9326 -4.9326 -4.9004 -4.9004 -4.8639 -4.8639 -4.8250 -4.8250 -4.8081 -4.8081 -4.7868 -4.7868 -0.9853 -0.9853 -0.9807 -0.9807 -0.9356 -0.9356 -0.9312 -0.9312 -0.8852 -0.8852 -0.8815 -0.8815 -0.0555 -0.0555 -0.0479 -0.0479 -0.0330 -0.0330 -0.0233 -0.0233 0.0241 0.0241 0.0270 0.0270 0.0539 0.0539 0.0668 0.0668 0.1178 0.1178 0.1294 0.1294 0.1421 0.1421 0.1520 0.1520 5.1647 5.1647 5.1725 5.1725 5.3071 5.3071 5.3137 5.3137 5.3863 5.3863 5.3967 5.3967 5.4097 5.4097 5.4143 5.4143 5.4469 5.4469 5.4518 5.4518 5.4654 5.4654 5.4727 5.4727 9.2733 9.2733 9.2791 9.2791 9.7427 9.7427 9.7498 9.7498 10.0365 10.0365 10.0537 10.0537 10.7797 10.7797 10.7806 10.7806 11.2176 11.2177 11.2279 11.2281 11.3217 11.3218 11.3410 11.3411 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 0.9987 0.9987 0.9971 0.9971 0.9926 0.9926 0.9896 0.9896 0.8965 0.8965 0.8581 0.8581 0.6902 0.6902 0.5650 0.5650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 14940 PWs) bands (ev): -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.1486 -21.0897 -21.0897 -21.0897 -21.0897 -18.2655 -18.2655 -18.2655 -18.2655 -18.2655 -18.2655 -18.2654 -18.2654 -18.2654 -18.2654 -18.2654 -18.2654 -8.5165 -8.5165 -8.5165 -8.5165 -8.5039 -8.5039 -8.5039 -8.5039 -8.5039 -8.5039 -8.5039 -8.5039 -5.9629 -5.9629 -5.9629 -5.9629 -5.9063 -5.9063 -5.9063 -5.9063 -5.9063 -5.9063 -5.9063 -5.9063 -5.8355 -5.8355 -5.8355 -5.8355 -5.1557 -5.1557 -5.1557 -5.1557 -5.1557 -5.1557 -5.1557 -5.1557 -5.1096 -5.1096 -5.1096 -5.1096 -4.9784 -4.9784 -4.9784 -4.9784 -4.9784 -4.9784 -4.9784 -4.9784 -4.9328 -4.9328 -4.9328 -4.9328 -4.8644 -4.8644 -4.8644 -4.8644 -4.8644 -4.8644 -4.8644 -4.8644 -0.9288 -0.9288 -0.9288 -0.9288 -0.9288 -0.9288 -0.9288 -0.9288 -0.9199 -0.9199 -0.9199 -0.9199 0.0179 0.0179 0.0179 0.0179 0.0179 0.0179 0.0179 0.0179 0.0235 0.0235 0.0235 0.0235 0.0448 0.0448 0.0448 0.0448 0.0448 0.0448 0.0448 0.0448 0.1413 0.1413 0.1413 0.1413 5.1867 5.1867 5.1867 5.1867 5.3690 5.3690 5.3690 5.3690 5.3828 5.3828 5.3828 5.3828 5.3828 5.3828 5.3828 5.3828 5.4533 5.4533 5.4533 5.4533 5.4533 5.4533 5.4533 5.4533 9.5848 9.5848 9.5848 9.5848 9.6018 9.6018 9.6018 9.6018 9.6018 9.6018 9.6018 9.6018 11.1931 11.1932 11.1932 11.1932 11.2213 11.2213 11.2213 11.2213 11.2214 11.2214 11.2214 11.2215 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 0.9996 0.9996 0.9996 0.9996 0.9990 0.9990 0.9990 0.9990 0.9990 0.9990 0.9990 0.9990 0.8444 0.8444 0.8444 0.8444 0.8444 0.8444 0.8444 0.8444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4763 ev ! total energy = -861.88698572 Ry Harris-Foulkes estimate = -861.88698573 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -290.29180986 Ry hartree contribution = 213.25854992 Ry xc contribution = -244.20925604 Ry ewald contribution = -540.64018508 Ry smearing contrib. (-TS) = -0.00428465 Ry convergence has been achieved in 28 iterations Writing output data file Rb2O3.save init_run : 17.62s CPU 10.45s WALL ( 1 calls) electrons : 868.25s CPU 591.85s WALL ( 1 calls) Called by init_run: wfcinit : 16.30s CPU 9.67s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 654.90s CPU 478.26s WALL ( 28 calls) sum_band : 197.11s CPU 104.59s WALL ( 28 calls) v_of_rho : 0.94s CPU 0.48s WALL ( 29 calls) v_h : 0.10s CPU 0.04s WALL ( 29 calls) v_xc : 0.84s CPU 0.44s WALL ( 29 calls) newd : 14.20s CPU 7.94s WALL ( 29 calls) mix_rho : 0.74s CPU 0.39s WALL ( 28 calls) Called by c_bands: init_us_2 : 2.29s CPU 1.21s WALL ( 1368 calls) cegterg : 624.48s CPU 462.52s WALL ( 672 calls) Called by sum_band: sum_band:bec : 26.07s CPU 13.23s WALL ( 672 calls) addusdens : 3.81s CPU 2.52s WALL ( 28 calls) Called by *egterg: h_psi : 458.45s CPU 306.80s WALL ( 2061 calls) s_psi : 41.11s CPU 35.57s WALL ( 2061 calls) g_psi : 0.44s CPU 0.38s WALL ( 1365 calls) cdiaghg : 77.75s CPU 75.83s WALL ( 2037 calls) cegterg:over : 16.99s CPU 16.94s WALL ( 1365 calls) cegterg:upda : 13.48s CPU 12.09s WALL ( 1365 calls) cegterg:last : 6.82s CPU 6.78s WALL ( 672 calls) cdiaghg:chol : 3.58s CPU 3.61s WALL ( 2037 calls) cdiaghg:inve : 2.64s CPU 2.70s WALL ( 2037 calls) cdiaghg:para : 5.34s CPU 5.50s WALL ( 4074 calls) Called by h_psi: h_psi:vloc : 365.37s CPU 240.36s WALL ( 2061 calls) h_psi:vnl : 91.83s CPU 65.54s WALL ( 2061 calls) add_vuspsi : 44.18s CPU 33.16s WALL ( 2061 calls) General routines calbec : 81.35s CPU 49.50s WALL ( 2733 calls) fft : 2.47s CPU 1.28s WALL ( 883 calls) ffts : 0.30s CPU 0.16s WALL ( 228 calls) fftw : 460.83s CPU 288.53s WALL ( 1247108 calls) interpolate : 0.91s CPU 0.46s WALL ( 228 calls) Parallel routines fft_scatter : 291.97s CPU 191.14s WALL ( 1248219 calls) PWSCF : 14m58.66s CPU 10m31.01s WALL This run was terminated on: 17:23:29 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=