Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:37:44 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 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 117 117 33 6612 6574 969 Max 118 118 34 6619 6597 974 Sum 4247 4235 1191 238191 237053 34995 bravais-lattice index = 14 lattice parameter (alat) = 12.9433 a.u. unit-cell volume = 2452.8720 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 12.943320 celldm(2)= 1.000000 celldm(3)= 1.315169 celldm(4)= 0.336368 celldm(5)= 0.336368 celldm(6)= -0.102997 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.102997 0.994682 0.000000 ) a(3) = ( 0.442381 0.490554 1.137244 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.103548 -0.433660 ) b(2) = ( 0.000000 1.005347 -0.433660 ) b(3) = ( 0.000000 0.000000 0.879319 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Sr 10.00 87.62000 Sr( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2931062), wk = 0.0416667 k( 3) = ( 0.0000000 0.2513367 -0.1084150), wk = 0.0416667 k( 4) = ( 0.0000000 0.2513367 0.1846912), wk = 0.0416667 k( 5) = ( 0.0000000 0.2513367 -0.4015212), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5026734 0.2168300), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5026734 0.5099361), wk = 0.0416667 k( 8) = ( 0.2500000 0.0258870 -0.1084150), wk = 0.0416667 k( 9) = ( 0.2500000 0.0258870 0.1846912), wk = 0.0416667 k( 10) = ( 0.2500000 0.0258870 -0.4015212), wk = 0.0416667 k( 11) = ( 0.2500000 0.2772237 -0.2168300), wk = 0.0416667 k( 12) = ( 0.2500000 0.2772237 0.0762762), wk = 0.0416667 k( 13) = ( 0.2500000 0.2772237 -0.5099361), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4767864 0.1084150), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4767864 0.4015212), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4767864 -0.1846912), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2254497 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2254497 0.2931062), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2254497 -0.2931062), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0517740 0.2168300), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0517740 0.5099361), wk = 0.0416667 k( 22) = ( -0.5000000 0.1995627 0.1084150), wk = 0.0416667 k( 23) = ( -0.5000000 0.1995627 0.4015212), wk = 0.0416667 k( 24) = ( -0.5000000 0.1995627 -0.1846912), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5544474 0.4336599), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5544474 0.7267661), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 238191 G-vectors FFT dimensions: ( 75, 75, 100) Smooth grid: 237053 G-vectors FFT dimensions: ( 75, 75, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.93 Mb ( 1672, 154) NL pseudopotentials 5.66 Mb ( 836, 444) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6615) G-vector shells 0.05 Mb ( 6508) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.72 Mb ( 1672, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.09 Mb ( 444, 2, 154) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 127.90830, renormalised to 128.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 20.2 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 71.7 secs total energy = -586.75657514 Ry Harris-Foulkes estimate = -588.67430016 Ry estimated scf accuracy < 2.72262891 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 3.5 total cpu time spent up to now is 125.1 secs total energy = -587.22529947 Ry Harris-Foulkes estimate = -588.34262392 Ry estimated scf accuracy < 2.17814695 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 2.0 total cpu time spent up to now is 171.7 secs total energy = -587.69294071 Ry Harris-Foulkes estimate = -587.83434203 Ry estimated scf accuracy < 0.31278438 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.8 total cpu time spent up to now is 216.9 secs total energy = -587.74824324 Ry Harris-Foulkes estimate = -587.78997968 Ry estimated scf accuracy < 0.11492090 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 3.1 total cpu time spent up to now is 258.8 secs total energy = -587.76997661 Ry Harris-Foulkes estimate = -587.77386239 Ry estimated scf accuracy < 0.01150683 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 5.3 total cpu time spent up to now is 306.8 secs total energy = -587.77206790 Ry Harris-Foulkes estimate = -587.77206847 Ry estimated scf accuracy < 0.00012612 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-08, avg # of iterations = 3.7 total cpu time spent up to now is 361.2 secs total energy = -587.77211613 Ry Harris-Foulkes estimate = -587.77213657 Ry estimated scf accuracy < 0.00004742 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 404.8 secs total energy = -587.77212657 Ry Harris-Foulkes estimate = -587.77212814 Ry estimated scf accuracy < 0.00000530 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 450.4 secs total energy = -587.77212781 Ry Harris-Foulkes estimate = -587.77212793 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 500.2 secs total energy = -587.77212790 Ry Harris-Foulkes estimate = -587.77212816 Ry estimated scf accuracy < 0.00000084 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 540.3 secs total energy = -587.77212804 Ry Harris-Foulkes estimate = -587.77212806 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 579.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29643 PWs) bands (ev): -29.0445 -29.0445 -29.0411 -29.0411 -18.5933 -18.5933 -18.5611 -18.5611 -18.4647 -18.4647 -18.4586 -18.4586 -18.1816 -18.1816 -18.1633 -18.1633 -14.8031 -14.8031 -14.7977 -14.7977 -14.2796 -14.2796 -14.2529 -14.2529 -14.2405 -14.2405 -14.1874 -14.1874 -13.9439 -13.9439 -13.9299 -13.9299 -11.8936 -11.8936 -11.8467 -11.8467 -10.7955 -10.7955 -10.7655 -10.7655 -10.7471 -10.7471 -10.7088 -10.7088 -3.9510 -3.9510 -3.9045 -3.9045 -3.3167 -3.3167 -3.3127 -3.3127 -3.2868 -3.2868 -3.0139 -3.0139 -2.9285 -2.9285 -2.8337 -2.8337 -2.7637 -2.7637 -2.7483 -2.7483 -2.6020 -2.6020 -2.4601 -2.4601 -2.3148 -2.3148 -2.2747 -2.2747 -2.0943 -2.0943 -2.0715 -2.0715 -2.0679 -2.0679 -1.9607 -1.9607 -1.8735 -1.8735 -1.8359 -1.8359 -1.6672 -1.6672 -1.6034 -1.6034 -1.5072 -1.5072 -1.3612 -1.3612 -0.8966 -0.8966 -0.8177 -0.8177 -0.7859 -0.7859 -0.5359 -0.5359 -0.2925 -0.2925 -0.2522 -0.2522 2.8082 2.8082 2.9839 2.9839 2.9923 2.9923 3.2409 3.2409 3.3167 3.3167 3.4032 3.4032 3.5186 3.5186 3.5313 3.5313 3.6800 3.6800 3.6970 3.6970 3.9185 3.9185 3.9307 3.9307 7.8824 7.8824 8.3850 8.3850 8.4476 8.4476 8.6209 8.6209 8.8314 8.8314 8.8525 8.8525 8.8566 8.8566 9.0935 9.0935 9.1295 9.1295 9.1751 9.1751 9.4326 9.4326 9.4791 9.4791 9.5995 9.5995 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 0.2931 ( 29676 PWs) bands (ev): -29.0436 -29.0436 -29.0420 -29.0420 -18.5814 -18.5814 -18.5644 -18.5644 -18.4697 -18.4697 -18.4679 -18.4679 -18.1740 -18.1740 -18.1651 -18.1651 -14.8023 -14.8023 -14.7995 -14.7995 -14.2712 -14.2712 -14.2577 -14.2577 -14.2273 -14.2273 -14.2010 -14.2010 -13.9422 -13.9422 -13.9351 -13.9351 -11.8815 -11.8815 -11.8580 -11.8580 -10.7812 -10.7812 -10.7594 -10.7594 -10.7513 -10.7513 -10.7246 -10.7246 -3.9402 -3.9402 -3.9166 -3.9166 -3.3802 -3.3802 -3.3527 -3.3527 -3.2472 -3.2472 -3.0410 -3.0410 -2.8993 -2.8993 -2.8551 -2.8551 -2.7319 -2.7319 -2.6953 -2.6953 -2.5471 -2.5471 -2.4215 -2.4215 -2.3419 -2.3419 -2.1857 -2.1857 -2.1566 -2.1566 -2.0820 -2.0820 -2.0549 -2.0549 -2.0317 -2.0317 -1.9273 -1.9273 -1.8682 -1.8682 -1.7254 -1.7254 -1.6602 -1.6602 -1.3842 -1.3842 -1.3108 -1.3108 -0.8918 -0.8918 -0.8561 -0.8561 -0.6757 -0.6757 -0.5483 -0.5483 -0.3002 -0.3002 -0.2782 -0.2782 2.7864 2.7864 2.8466 2.8466 3.1605 3.1605 3.2748 3.2748 3.3721 3.3721 3.4228 3.4228 3.4510 3.4510 3.4610 3.4610 3.7181 3.7181 3.7455 3.7455 3.8451 3.8451 3.8654 3.8654 8.0133 8.0133 8.1921 8.1921 8.4023 8.4023 8.6232 8.6232 8.8507 8.8507 8.8838 8.8838 8.9178 8.9178 9.0973 9.0973 9.2575 9.2575 9.2678 9.2678 9.4388 9.4388 9.4863 9.4863 9.6107 9.6107 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 0.2513-0.1084 ( 29643 PWs) bands (ev): -29.0440 -29.0440 -29.0416 -29.0416 -18.5844 -18.5844 -18.5609 -18.5609 -18.4790 -18.4790 -18.4588 -18.4588 -18.1813 -18.1813 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8.9174 8.9426 8.9426 9.0106 9.0106 9.2525 9.2525 9.3650 9.3650 9.3912 9.3912 9.4860 9.4860 9.6436 9.6436 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 0.2513 0.1847 ( 29659 PWs) bands (ev): -29.0444 -29.0444 -29.0412 -29.0412 -18.5855 -18.5855 -18.5650 -18.5650 -18.4676 -18.4676 -18.4639 -18.4639 -18.1752 -18.1752 -18.1672 -18.1672 -14.8169 -14.8169 -14.7933 -14.7933 -14.2703 -14.2703 -14.2557 -14.2557 -14.2222 -14.2222 -14.1903 -14.1903 -13.9406 -13.9406 -13.9336 -13.9336 -11.8888 -11.8888 -11.8588 -11.8588 -10.7898 -10.7898 -10.7671 -10.7671 -10.7581 -10.7581 -10.7142 -10.7142 -3.9694 -3.9694 -3.8705 -3.8705 -3.3847 -3.3847 -3.3152 -3.3152 -3.2246 -3.2246 -3.0029 -3.0029 -2.9132 -2.9132 -2.8683 -2.8683 -2.7781 -2.7781 -2.6741 -2.6741 -2.5827 -2.5827 -2.3879 -2.3879 -2.3182 -2.3182 -2.2216 -2.2216 -2.1676 -2.1676 -2.0912 -2.0912 -2.0199 -2.0199 -1.9723 -1.9723 -1.8923 -1.8923 -1.8468 -1.8468 -1.7128 -1.7128 -1.6196 -1.6196 -1.4816 -1.4816 -1.3551 -1.3551 -1.0395 -1.0395 -0.8457 -0.8457 -0.6216 -0.6216 -0.5440 -0.5440 -0.3293 -0.3293 -0.2865 -0.2865 2.7555 2.7555 2.9241 2.9241 3.1140 3.1140 3.2300 3.2300 3.3740 3.3740 3.3967 3.3967 3.4393 3.4393 3.5183 3.5183 3.6516 3.6516 3.7387 3.7387 3.8732 3.8732 3.9006 3.9006 8.0874 8.0874 8.3560 8.3560 8.3920 8.3920 8.5072 8.5072 8.7857 8.7857 8.9432 8.9432 8.9948 8.9948 9.1093 9.1093 9.2274 9.2274 9.2705 9.2705 9.4784 9.4784 9.5392 9.5392 9.6952 9.6952 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 0.2513-0.4015 ( 29647 PWs) bands (ev): -29.0432 -29.0432 -29.0424 -29.0424 -18.5705 -18.5705 -18.5685 -18.5685 -18.4862 -18.4862 -18.4617 -18.4617 -18.1753 -18.1753 -18.1619 -18.1619 -14.8148 -14.8148 -14.7955 -14.7955 -14.2641 -14.2641 -14.2584 -14.2584 -14.2155 -14.2155 -14.1998 -14.1998 -13.9429 -13.9429 -13.9325 -13.9325 -11.8786 -11.8786 -11.8689 -11.8689 -10.7800 -10.7800 -10.7725 -10.7725 -10.7438 -10.7438 -10.7331 -10.7331 -3.9540 -3.9540 -3.8800 -3.8800 -3.4154 -3.4154 -3.3366 -3.3366 -3.1792 -3.1792 -3.0967 -3.0967 -2.9118 -2.9118 -2.8200 -2.8200 -2.7399 -2.7399 -2.6168 -2.6168 -2.4802 -2.4802 -2.3992 -2.3992 -2.2842 -2.2842 -2.2410 -2.2410 -2.1843 -2.1843 -2.1475 -2.1475 -2.0786 -2.0786 -1.9895 -1.9895 -1.9321 -1.9321 -1.8395 -1.8395 -1.7577 -1.7577 -1.6668 -1.6668 -1.4391 -1.4391 -1.3137 -1.3137 -0.9755 -0.9755 -0.8856 -0.8856 -0.6353 -0.6353 -0.5236 -0.5236 -0.3135 -0.3135 -0.2832 -0.2832 2.7608 2.7608 2.8091 2.8091 3.1491 3.1491 3.2417 3.2417 3.3075 3.3075 3.4267 3.4267 3.5002 3.5002 3.5689 3.5689 3.7176 3.7176 3.7701 3.7701 3.8086 3.8086 3.8180 3.8180 8.0483 8.0483 8.2100 8.2100 8.5422 8.5422 8.6764 8.6764 8.8799 8.8799 8.9488 8.9488 8.9805 8.9805 9.0596 9.0596 9.0985 9.0985 9.2628 9.2628 9.4330 9.4330 9.5098 9.5098 9.8140 9.8140 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 = 0.0000-0.5027 0.2168 ( 29610 PWs) bands (ev): -29.0428 -29.0428 -29.0428 -29.0428 -18.5726 -18.5726 -18.5607 -18.5607 -18.4961 -18.4961 -18.4591 -18.4591 -18.1809 -18.1809 -18.1563 -18.1563 -14.8124 -14.8124 -14.8057 -14.8057 -14.2633 -14.2633 -14.2522 -14.2522 -14.2200 -14.2200 -14.1837 -14.1837 -13.9452 -13.9452 -13.9278 -13.9278 -11.8818 -11.8818 -11.8737 -11.8737 -10.7842 -10.7842 -10.7770 -10.7770 -10.7422 -10.7422 -10.7400 -10.7400 -3.9154 -3.9154 -3.8902 -3.8902 -3.4296 -3.4296 -3.2557 -3.2557 -3.2269 -3.2269 -3.0830 -3.0830 -2.9232 -2.9232 -2.8027 -2.8027 -2.7273 -2.7273 -2.5400 -2.5400 -2.4622 -2.4622 -2.3721 -2.3721 -2.2730 -2.2730 -2.2614 -2.2614 -2.2122 -2.2122 -2.1645 -2.1645 -2.0278 -2.0278 -1.9796 -1.9796 -1.9185 -1.9185 -1.8553 -1.8553 -1.7838 -1.7838 -1.6194 -1.6194 -1.6175 -1.6175 -1.3662 -1.3662 -0.9780 -0.9780 -0.9059 -0.9059 -0.5977 -0.5977 -0.5765 -0.5765 -0.3160 -0.3160 -0.2751 -0.2751 2.6961 2.6961 2.8178 2.8178 2.9735 2.9735 3.2167 3.2167 3.3627 3.3627 3.5560 3.5560 3.6002 3.6002 3.6340 3.6340 3.6400 3.6400 3.7281 3.7281 3.7953 3.7953 3.8581 3.8581 7.9708 7.9708 8.2666 8.2666 8.4760 8.4760 8.7313 8.7313 8.9449 8.9449 8.9467 8.9467 8.9709 8.9709 9.1053 9.1053 9.2495 9.2495 9.2583 9.2583 9.3861 9.3861 9.5525 9.5525 9.9924 9.9924 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 = 0.0000-0.5027 0.5099 ( 29636 PWs) bands (ev): -29.0442 -29.0442 -29.0414 -29.0414 -18.5760 -18.5760 -18.5688 -18.5688 -18.4796 -18.4796 -18.4610 -18.4610 -18.1765 -18.1765 -18.1639 -18.1639 -14.8246 -14.8246 -14.7940 -14.7940 -14.2640 -14.2640 -14.2542 -14.2542 -14.2147 -14.2147 -14.1861 -14.1861 -13.9413 -13.9413 -13.9309 -13.9309 -11.8868 -11.8868 -11.8690 -11.8690 -10.7914 -10.7914 -10.7754 -10.7754 -10.7563 -10.7563 -10.7189 -10.7189 -3.9540 -3.9540 -3.8667 -3.8667 -3.3944 -3.3944 -3.2962 -3.2962 -3.2161 -3.2161 -3.0684 -3.0684 -2.8904 -2.8904 -2.8295 -2.8295 -2.7422 -2.7422 -2.6275 -2.6275 -2.5253 -2.5253 -2.3598 -2.3598 -2.3097 -2.3097 -2.2614 -2.2614 -2.1812 -2.1812 -2.0851 -2.0851 -2.0175 -2.0175 -1.9549 -1.9549 -1.9071 -1.9071 -1.8619 -1.8619 -1.6915 -1.6915 -1.6569 -1.6569 -1.5633 -1.5633 -1.3967 -1.3967 -1.0244 -1.0244 -0.8738 -0.8738 -0.6483 -0.6483 -0.5436 -0.5436 -0.3260 -0.3260 -0.2779 -0.2779 2.7557 2.7557 2.8365 2.8365 3.0946 3.0946 3.2478 3.2478 3.3182 3.3182 3.4346 3.4346 3.4927 3.4927 3.5595 3.5595 3.6343 3.6343 3.7685 3.7685 3.8334 3.8334 3.8730 3.8730 8.0902 8.0902 8.3497 8.3497 8.5049 8.5049 8.6607 8.6607 8.8464 8.8464 8.8908 8.8908 8.9709 8.9709 9.1078 9.1078 9.2063 9.2063 9.3045 9.3045 9.4372 9.4372 9.4981 9.4981 10.0006 10.0006 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 = 0.2500 0.0259-0.1084 ( 29643 PWs) bands (ev): -29.0440 -29.0440 -29.0416 -29.0416 -18.5844 -18.5844 -18.5609 -18.5609 -18.4790 -18.4790 -18.4588 -18.4588 -18.1813 -18.1813 -18.1597 -18.1597 -14.8081 -14.8081 -14.8015 -14.8015 -14.2710 -14.2710 -14.2552 -14.2552 -14.2258 -14.2258 -14.1876 -14.1876 -13.9446 -13.9446 -13.9289 -13.9289 -11.8912 -11.8912 -11.8566 -11.8566 -10.7914 -10.7914 -10.7661 -10.7661 -10.7542 -10.7542 -10.7185 -10.7185 -3.9462 -3.9462 -3.8829 -3.8829 -3.3925 -3.3925 -3.3007 -3.3007 -3.2312 -3.2312 -3.0464 -3.0464 -2.9130 -2.9130 -2.8037 -2.8037 -2.7286 -2.7286 -2.6437 -2.6437 -2.6039 -2.6039 -2.4115 -2.4115 -2.3150 -2.3150 -2.2286 -2.2286 -2.1813 -2.1813 -2.1098 -2.1098 -2.0443 -2.0443 -2.0004 -2.0004 -1.8945 -1.8945 -1.8093 -1.8093 -1.7144 -1.7144 -1.6264 -1.6264 -1.5243 -1.5243 -1.3266 -1.3266 -1.0578 -1.0578 -0.8728 -0.8728 -0.5945 -0.5945 -0.5351 -0.5351 -0.3302 -0.3302 -0.2761 -0.2761 2.7516 2.7516 2.8728 2.8728 2.9921 2.9921 3.2090 3.2090 3.3978 3.3978 3.4671 3.4671 3.5077 3.5077 3.5607 3.5607 3.7038 3.7038 3.7481 3.7481 3.8404 3.8404 3.9015 3.9015 7.9699 7.9699 8.2414 8.2414 8.4242 8.4242 8.7380 8.7380 8.8178 8.8178 8.9174 8.9174 8.9426 8.9426 9.0106 9.0106 9.2525 9.2525 9.3650 9.3650 9.3912 9.3912 9.4860 9.4860 9.6436 9.6436 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 = 0.2500 0.0259 0.1847 ( 29659 PWs) bands (ev): -29.0444 -29.0444 -29.0412 -29.0412 -18.5855 -18.5855 -18.5650 -18.5650 -18.4676 -18.4676 -18.4639 -18.4639 -18.1752 -18.1752 -18.1672 -18.1672 -14.8169 -14.8169 -14.7933 -14.7933 -14.2703 -14.2703 -14.2557 -14.2557 -14.2222 -14.2222 -14.1903 -14.1903 -13.9406 -13.9406 -13.9336 -13.9336 -11.8888 -11.8888 -11.8588 -11.8588 -10.7898 -10.7898 -10.7671 -10.7671 -10.7581 -10.7581 -10.7142 -10.7142 -3.9694 -3.9694 -3.8705 -3.8705 -3.3847 -3.3847 -3.3152 -3.3152 -3.2246 -3.2246 -3.0029 -3.0029 -2.9132 -2.9132 -2.8683 -2.8683 -2.7781 -2.7781 -2.6741 -2.6741 -2.5827 -2.5827 -2.3879 -2.3879 -2.3182 -2.3182 -2.2216 -2.2216 -2.1676 -2.1676 -2.0912 -2.0912 -2.0199 -2.0199 -1.9723 -1.9723 -1.8923 -1.8923 -1.8468 -1.8468 -1.7128 -1.7128 -1.6196 -1.6196 -1.4816 -1.4816 -1.3551 -1.3551 -1.0395 -1.0395 -0.8457 -0.8457 -0.6216 -0.6216 -0.5440 -0.5440 -0.3293 -0.3293 -0.2865 -0.2865 2.7555 2.7555 2.9241 2.9241 3.1140 3.1140 3.2300 3.2300 3.3740 3.3740 3.3967 3.3967 3.4393 3.4393 3.5183 3.5183 3.6516 3.6516 3.7387 3.7387 3.8732 3.8732 3.9006 3.9006 8.0874 8.0874 8.3560 8.3560 8.3920 8.3920 8.5072 8.5072 8.7857 8.7857 8.9432 8.9432 8.9948 8.9948 9.1093 9.1093 9.2274 9.2274 9.2705 9.2705 9.4784 9.4784 9.5392 9.5392 9.6952 9.6952 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 = 0.2500 0.0259-0.4015 ( 29647 PWs) bands (ev): -29.0432 -29.0432 -29.0424 -29.0424 -18.5705 -18.5705 -18.5685 -18.5685 -18.4862 -18.4862 -18.4617 -18.4617 -18.1753 -18.1753 -18.1619 -18.1619 -14.8148 -14.8148 -14.7955 -14.7955 -14.2641 -14.2641 -14.2584 -14.2584 -14.2155 -14.2155 -14.1998 -14.1998 -13.9429 -13.9429 -13.9325 -13.9325 -11.8786 -11.8786 -11.8689 -11.8689 -10.7800 -10.7800 -10.7725 -10.7725 -10.7438 -10.7438 -10.7331 -10.7331 -3.9540 -3.9540 -3.8800 -3.8800 -3.4154 -3.4154 -3.3366 -3.3366 -3.1792 -3.1792 -3.0967 -3.0967 -2.9118 -2.9118 -2.8200 -2.8200 -2.7399 -2.7399 -2.6168 -2.6168 -2.4802 -2.4802 -2.3992 -2.3992 -2.2842 -2.2842 -2.2410 -2.2410 -2.1843 -2.1843 -2.1475 -2.1475 -2.0786 -2.0786 -1.9895 -1.9895 -1.9321 -1.9321 -1.8395 -1.8395 -1.7577 -1.7577 -1.6668 -1.6668 -1.4391 -1.4391 -1.3137 -1.3137 -0.9755 -0.9755 -0.8856 -0.8856 -0.6353 -0.6353 -0.5236 -0.5236 -0.3135 -0.3135 -0.2832 -0.2832 2.7608 2.7608 2.8091 2.8091 3.1491 3.1491 3.2417 3.2417 3.3075 3.3075 3.4267 3.4267 3.5002 3.5002 3.5689 3.5689 3.7176 3.7176 3.7701 3.7701 3.8086 3.8086 3.8180 3.8180 8.0483 8.0483 8.2100 8.2100 8.5422 8.5422 8.6764 8.6764 8.8799 8.8799 8.9488 8.9488 8.9805 8.9805 9.0596 9.0596 9.0985 9.0985 9.2628 9.2628 9.4330 9.4330 9.5098 9.5098 9.8140 9.8140 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 = 0.2500 0.2772-0.2168 ( 29668 PWs) bands (ev): -29.0428 -29.0428 -29.0427 -29.0427 -18.5726 -18.5726 -18.5608 -18.5608 -18.4959 -18.4959 -18.4592 -18.4592 -18.1809 -18.1809 -18.1563 -18.1563 -14.8232 -14.8232 -14.7949 -14.7949 -14.2630 -14.2630 -14.2554 -14.2554 -14.2131 -14.2131 -14.1898 -14.1898 -13.9431 -13.9431 -13.9271 -13.9271 -11.8925 -11.8925 -11.8635 -11.8635 -10.7952 -10.7952 -10.7691 -10.7691 -10.7504 -10.7504 -10.7290 -10.7290 -3.9402 -3.9402 -3.8471 -3.8471 -3.4094 -3.4094 -3.3017 -3.3017 -3.1999 -3.1999 -3.0595 -3.0595 -2.9918 -2.9918 -2.7615 -2.7615 -2.6977 -2.6977 -2.5801 -2.5801 -2.4911 -2.4911 -2.3452 -2.3452 -2.2888 -2.2888 -2.2640 -2.2640 -2.2167 -2.2167 -2.1698 -2.1698 -2.0947 -2.0947 -2.0156 -2.0156 -1.9318 -1.9318 -1.8077 -1.8077 -1.7575 -1.7575 -1.6277 -1.6277 -1.4763 -1.4763 -1.3388 -1.3388 -1.1237 -1.1237 -0.8552 -0.8552 -0.6610 -0.6610 -0.5097 -0.5097 -0.3125 -0.3125 -0.2742 -0.2742 2.7554 2.7554 2.7764 2.7764 2.9934 2.9934 3.1654 3.1654 3.3371 3.3371 3.5722 3.5722 3.5800 3.5800 3.6287 3.6287 3.6589 3.6589 3.7697 3.7697 3.7837 3.7837 3.8417 3.8417 8.0792 8.0792 8.2586 8.2586 8.5527 8.5527 8.7127 8.7127 8.7327 8.7327 8.9004 8.9004 8.9423 8.9423 9.1414 9.1414 9.1510 9.1510 9.3721 9.3721 9.4612 9.4612 9.4691 9.4691 9.7714 9.7714 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 = 0.2500 0.2772 0.0763 ( 29646 PWs) bands (ev): -29.0442 -29.0442 -29.0413 -29.0413 -18.5760 -18.5760 -18.5687 -18.5687 -18.4776 -18.4776 -18.4627 -18.4627 -18.1773 -18.1773 -18.1635 -18.1635 -14.8175 -14.8175 -14.8013 -14.8013 -14.2720 -14.2720 -14.2457 -14.2457 -14.2160 -14.2160 -14.1862 -14.1862 -13.9368 -13.9368 -13.9336 -13.9336 -11.8942 -11.8942 -11.8614 -11.8614 -10.7939 -10.7939 -10.7712 -10.7712 -10.7602 -10.7602 -10.7180 -10.7180 -3.9492 -3.9492 -3.8539 -3.8539 -3.3750 -3.3750 -3.2842 -3.2842 -3.2180 -3.2180 -3.0574 -3.0574 -2.9765 -2.9765 -2.8257 -2.8257 -2.7677 -2.7677 -2.6313 -2.6313 -2.5202 -2.5202 -2.3999 -2.3999 -2.2647 -2.2647 -2.2160 -2.2160 -2.1821 -2.1821 -2.1329 -2.1329 -2.0178 -2.0178 -1.9653 -1.9653 -1.8865 -1.8865 -1.8158 -1.8158 -1.7090 -1.7090 -1.6457 -1.6457 -1.4615 -1.4615 -1.4070 -1.4070 -1.0130 -1.0130 -0.9882 -0.9882 -0.6018 -0.6018 -0.5677 -0.5677 -0.3416 -0.3416 -0.3086 -0.3086 2.7280 2.7280 2.9389 2.9389 3.1077 3.1077 3.2506 3.2506 3.3154 3.3154 3.3820 3.3820 3.5002 3.5002 3.5952 3.5952 3.6433 3.6433 3.7005 3.7005 3.8395 3.8395 3.8997 3.8997 8.2716 8.2716 8.3663 8.3663 8.4099 8.4099 8.5705 8.5705 8.7196 8.7196 8.7589 8.7589 8.9404 8.9404 9.1742 9.1742 9.3134 9.3134 9.3244 9.3244 9.4443 9.4443 9.4992 9.4992 9.8237 9.8237 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 = 0.2500 0.2772-0.5099 ( 29662 PWs) bands (ev): -29.0442 -29.0442 -29.0414 -29.0414 -18.5751 -18.5751 -18.5698 -18.5698 -18.4811 -18.4811 -18.4597 -18.4597 -18.1756 -18.1756 -18.1643 -18.1643 -14.8315 -14.8315 -14.7870 -14.7870 -14.2685 -14.2685 -14.2484 -14.2484 -14.2043 -14.2043 -14.1975 -14.1975 -13.9431 -13.9431 -13.9300 -13.9300 -11.8832 -11.8832 -11.8721 -11.8721 -10.7841 -10.7841 -10.7810 -10.7810 -10.7521 -10.7521 -10.7253 -10.7253 -3.9678 -3.9678 -3.8317 -3.8317 -3.3945 -3.3945 -3.2887 -3.2887 -3.1916 -3.1916 -3.0906 -3.0906 -2.9471 -2.9471 -2.8506 -2.8506 -2.6969 -2.6969 -2.6443 -2.6443 -2.5234 -2.5234 -2.4038 -2.4038 -2.2691 -2.2691 -2.2192 -2.2192 -2.1779 -2.1779 -2.0698 -2.0698 -2.0427 -2.0427 -1.9817 -1.9817 -1.9423 -1.9423 -1.8457 -1.8457 -1.7906 -1.7906 -1.7190 -1.7190 -1.4131 -1.4131 -1.3092 -1.3092 -1.1044 -1.1044 -0.8432 -0.8432 -0.6864 -0.6864 -0.4931 -0.4931 -0.3020 -0.3020 -0.2755 -0.2755 2.7151 2.7151 2.8648 2.8648 3.0368 3.0368 3.2486 3.2486 3.2580 3.2580 3.4668 3.4668 3.5211 3.5211 3.5318 3.5318 3.7380 3.7380 3.7435 3.7435 3.7675 3.7675 3.9070 3.9070 8.1707 8.1707 8.1850 8.1850 8.5435 8.5435 8.6525 8.6525 8.7872 8.7872 8.8867 8.8867 9.0306 9.0306 9.1110 9.1110 9.2352 9.2352 9.2460 9.2460 9.4381 9.4381 9.4790 9.4790 9.9044 9.9674 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 = 0.2500-0.4768 0.1084 ( 29639 PWs) bands (ev): -29.0439 -29.0439 -29.0416 -29.0416 -18.5835 -18.5835 -18.5607 -18.5607 -18.4829 -18.4829 -18.4591 -18.4591 -18.1808 -18.1808 -18.1602 -18.1602 -14.8355 -14.8355 -14.7904 -14.7904 -14.2642 -14.2642 -14.2502 -14.2502 -14.2032 -14.2032 -14.1832 -14.1832 -13.9441 -13.9441 -13.9262 -13.9262 -11.8872 -11.8872 -11.8765 -11.8765 -10.7926 -10.7926 -10.7842 -10.7842 -10.7480 -10.7480 -10.7315 -10.7315 -3.9389 -3.9389 -3.8189 -3.8189 -3.3741 -3.3741 -3.2587 -3.2587 -3.2101 -3.2101 -3.0547 -3.0547 -2.9580 -2.9580 -2.7603 -2.7603 -2.6810 -2.6810 -2.6350 -2.6350 -2.4890 -2.4890 -2.4134 -2.4134 -2.3118 -2.3118 -2.2636 -2.2636 -2.1818 -2.1818 -2.1258 -2.1258 -2.0331 -2.0331 -2.0123 -2.0123 -1.9386 -1.9386 -1.8379 -1.8379 -1.7758 -1.7758 -1.6865 -1.6865 -1.5772 -1.5772 -1.3335 -1.3335 -1.0865 -1.0865 -0.8387 -0.8387 -0.6357 -0.6357 -0.5855 -0.5855 -0.2753 -0.2753 -0.2395 -0.2395 2.7555 2.7555 2.7885 2.7885 2.9042 2.9042 3.2376 3.2376 3.2924 3.2924 3.3772 3.3772 3.5541 3.5541 3.5741 3.5741 3.7282 3.7282 3.7747 3.7747 3.8306 3.8306 3.9394 3.9394 8.0650 8.0650 8.2458 8.2458 8.5236 8.5236 8.6500 8.6500 8.9016 8.9016 9.0253 9.0253 9.0477 9.0477 9.1255 9.1255 9.1703 9.1703 9.2887 9.2888 9.3734 9.3734 9.5578 9.5578 10.0161 10.0161 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 = 0.2500-0.4768 0.4015 ( 29608 PWs) bands (ev): -29.0432 -29.0432 -29.0423 -29.0423 -18.5698 -18.5698 -18.5673 -18.5673 -18.4876 -18.4876 -18.4642 -18.4642 -18.1764 -18.1764 -18.1621 -18.1621 -14.8148 -14.8148 -14.8123 -14.8123 -14.2614 -14.2614 -14.2515 -14.2515 -14.2036 -14.2036 -14.1840 -14.1840 -13.9378 -13.9378 -13.9308 -13.9308 -11.8905 -11.8905 -11.8734 -11.8734 -10.7933 -10.7933 -10.7795 -10.7795 -10.7531 -10.7531 -10.7310 -10.7310 -3.9121 -3.9121 -3.8539 -3.8539 -3.3782 -3.3782 -3.2900 -3.2900 -3.1773 -3.1773 -3.0756 -3.0756 -2.9452 -2.9452 -2.8265 -2.8265 -2.7508 -2.7508 -2.5245 -2.5245 -2.4834 -2.4834 -2.4055 -2.4055 -2.2893 -2.2893 -2.2541 -2.2541 -2.1839 -2.1839 -2.1220 -2.1220 -2.0312 -2.0312 -1.9949 -1.9949 -1.9101 -1.9101 -1.8443 -1.8443 -1.7048 -1.7048 -1.6633 -1.6633 -1.5288 -1.5288 -1.4218 -1.4218 -1.0453 -1.0453 -0.9549 -0.9549 -0.6412 -0.6412 -0.5766 -0.5766 -0.3216 -0.3216 -0.2864 -0.2864 2.7555 2.7555 2.8786 2.8786 3.0479 3.0479 3.2735 3.2735 3.3257 3.3257 3.3571 3.3571 3.4460 3.4460 3.5947 3.5947 3.6651 3.6651 3.7466 3.7466 3.8536 3.8536 3.8764 3.8764 8.2471 8.2471 8.4106 8.4106 8.4877 8.4877 8.6175 8.6175 8.7953 8.7953 8.9610 8.9610 9.0076 9.0076 9.1638 9.1638 9.2201 9.2201 9.2919 9.2919 9.3523 9.3523 9.4506 9.4506 10.0928 10.0928 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 = 0.2500-0.4768-0.1847 ( 29636 PWs) bands (ev): -29.0443 -29.0443 -29.0412 -29.0412 -18.5845 -18.5845 -18.5650 -18.5650 -18.4689 -18.4689 -18.4663 -18.4663 -18.1745 -18.1745 -18.1682 -18.1682 -14.8353 -14.8353 -14.7912 -14.7912 -14.2683 -14.2683 -14.2457 -14.2457 -14.1993 -14.1993 -14.1867 -14.1867 -13.9410 -13.9410 -13.9292 -13.9292 -11.8885 -11.8885 -11.8752 -11.8752 -10.7942 -10.7942 -10.7831 -10.7831 -10.7559 -10.7559 -10.7224 -10.7224 -3.9476 -3.9476 -3.8251 -3.8251 -3.3434 -3.3434 -3.2608 -3.2608 -3.1908 -3.1908 -3.0883 -3.0883 -2.9599 -2.9599 -2.8282 -2.8282 -2.7029 -2.7029 -2.6314 -2.6314 -2.5355 -2.5355 -2.3979 -2.3979 -2.3103 -2.3103 -2.2633 -2.2633 -2.1451 -2.1451 -2.0871 -2.0871 -2.0331 -2.0331 -1.9618 -1.9618 -1.9039 -1.9039 -1.8458 -1.8458 -1.7393 -1.7393 -1.6971 -1.6971 -1.5543 -1.5543 -1.3488 -1.3488 -1.0945 -1.0945 -0.8744 -0.8744 -0.6616 -0.6616 -0.5637 -0.5637 -0.3012 -0.3012 -0.2498 -0.2498 2.7965 2.7965 2.8824 2.8824 2.9586 2.9586 3.2044 3.2044 3.2626 3.2626 3.4202 3.4202 3.4538 3.4538 3.5501 3.5501 3.6804 3.6804 3.7630 3.7630 3.8218 3.8218 3.9660 3.9660 8.1297 8.1297 8.3792 8.3792 8.5225 8.5225 8.6152 8.6152 8.8750 8.8750 8.9706 8.9706 9.0202 9.0202 9.0981 9.0981 9.1556 9.1556 9.2839 9.2839 9.3773 9.3773 9.5237 9.5237 10.0175 10.0175 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 = 0.2500-0.2254 0.0000 ( 29613 PWs) bands (ev): -29.0444 -29.0444 -29.0411 -29.0411 -18.5928 -18.5928 -18.5608 -18.5608 -18.4683 -18.4683 -18.4589 -18.4589 -18.1812 -18.1812 -18.1638 -18.1638 -14.8267 -14.8267 -14.7910 -14.7910 -14.2655 -14.2655 -14.2582 -14.2582 -14.2107 -14.2107 -14.1846 -14.1846 -13.9455 -13.9455 -13.9281 -13.9281 -11.8900 -11.8900 -11.8653 -11.8653 -10.7907 -10.7907 -10.7742 -10.7742 -10.7596 -10.7596 -10.7184 -10.7184 -3.9619 -3.9619 -3.8335 -3.8335 -3.3576 -3.3576 -3.2944 -3.2944 -3.2044 -3.2044 -3.0055 -3.0055 -2.9198 -2.9198 -2.7789 -2.7789 -2.7335 -2.7335 -2.6594 -2.6594 -2.6183 -2.6183 -2.4659 -2.4659 -2.3582 -2.3582 -2.2338 -2.2338 -2.1584 -2.1584 -2.0994 -2.0994 -2.0346 -2.0346 -1.9341 -1.9341 -1.8837 -1.8837 -1.8414 -1.8414 -1.7346 -1.7346 -1.6968 -1.6968 -1.5914 -1.5914 -1.3218 -1.3218 -1.0274 -1.0274 -0.8336 -0.8336 -0.6289 -0.6289 -0.5716 -0.5716 -0.3011 -0.3011 -0.2409 -0.2409 2.7781 2.7781 2.8764 2.8764 2.8841 2.8841 3.2296 3.2296 3.2943 3.2943 3.3731 3.3731 3.5264 3.5264 3.5428 3.5428 3.7414 3.7414 3.7481 3.7481 3.8900 3.8900 3.9664 3.9664 7.9484 7.9484 8.2874 8.2874 8.3347 8.3347 8.6011 8.6011 8.8361 8.8361 9.0125 9.0125 9.1164 9.1164 9.2928 9.2928 9.3232 9.3232 9.3590 9.3590 9.3943 9.3943 9.5020 9.5020 9.5519 9.5519 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 = 0.2500-0.2254 0.2931 ( 29645 PWs) bands (ev): -29.0436 -29.0436 -29.0420 -29.0420 -18.5806 -18.5806 -18.5637 -18.5637 -18.4726 -18.4726 -18.4690 -18.4690 -18.1742 -18.1742 -18.1657 -18.1657 -14.8181 -14.8181 -14.8003 -14.8003 -14.2627 -14.2627 -14.2584 -14.2584 -14.2056 -14.2056 -14.1924 -14.1924 -13.9406 -13.9406 -13.9318 -13.9318 -11.8861 -11.8861 -11.8697 -11.8697 -10.7878 -10.7878 -10.7771 -10.7771 -10.7515 -10.7515 -10.7265 -10.7265 -3.9479 -3.9479 -3.8544 -3.8544 -3.3848 -3.3848 -3.3204 -3.3204 -3.1871 -3.1871 -3.0276 -3.0276 -2.9404 -2.9404 -2.7774 -2.7774 -2.7093 -2.7093 -2.6425 -2.6425 -2.5490 -2.5490 -2.4445 -2.4445 -2.3030 -2.3030 -2.2446 -2.2446 -2.1954 -2.1954 -2.1005 -2.1005 -2.0392 -2.0392 -1.9952 -1.9952 -1.9001 -1.9001 -1.8489 -1.8489 -1.7254 -1.7254 -1.6431 -1.6431 -1.5340 -1.5340 -1.3605 -1.3605 -0.9987 -0.9987 -0.8926 -0.8926 -0.6268 -0.6268 -0.5850 -0.5850 -0.3077 -0.3077 -0.2642 -0.2642 2.8092 2.8092 2.8692 2.8692 3.0396 3.0396 3.2110 3.2110 3.3044 3.3044 3.3796 3.3796 3.4881 3.4881 3.5238 3.5238 3.6968 3.6968 3.7690 3.7690 3.8330 3.8330 3.9105 3.9105 8.0926 8.0926 8.3760 8.3760 8.5233 8.5233 8.5653 8.5653 8.9289 8.9289 8.9938 8.9938 9.0586 9.0586 9.0807 9.0807 9.1899 9.1899 9.2196 9.2196 9.4149 9.4149 9.4615 9.4615 9.8660 9.8660 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 = 0.2500-0.2254-0.2931 ( 29645 PWs) bands (ev): -29.0436 -29.0436 -29.0420 -29.0420 -18.5806 -18.5806 -18.5637 -18.5637 -18.4726 -18.4726 -18.4690 -18.4690 -18.1742 -18.1742 -18.1657 -18.1657 -14.8181 -14.8181 -14.8003 -14.8003 -14.2627 -14.2627 -14.2584 -14.2584 -14.2056 -14.2056 -14.1924 -14.1924 -13.9406 -13.9406 -13.9318 -13.9318 -11.8861 -11.8861 -11.8697 -11.8697 -10.7878 -10.7878 -10.7771 -10.7771 -10.7515 -10.7515 -10.7265 -10.7265 -3.9479 -3.9479 -3.8544 -3.8544 -3.3848 -3.3848 -3.3204 -3.3204 -3.1871 -3.1871 -3.0276 -3.0276 -2.9404 -2.9404 -2.7774 -2.7774 -2.7092 -2.7092 -2.6425 -2.6425 -2.5490 -2.5490 -2.4445 -2.4445 -2.3030 -2.3030 -2.2446 -2.2446 -2.1954 -2.1954 -2.1005 -2.1005 -2.0392 -2.0392 -1.9952 -1.9952 -1.9001 -1.9001 -1.8489 -1.8489 -1.7254 -1.7254 -1.6431 -1.6431 -1.5340 -1.5340 -1.3605 -1.3605 -0.9987 -0.9987 -0.8926 -0.8926 -0.6268 -0.6268 -0.5850 -0.5850 -0.3077 -0.3077 -0.2642 -0.2642 2.8092 2.8092 2.8692 2.8692 3.0396 3.0396 3.2110 3.2110 3.3044 3.3044 3.3796 3.3796 3.4881 3.4881 3.5238 3.5238 3.6968 3.6968 3.7690 3.7690 3.8330 3.8330 3.9105 3.9105 8.0926 8.0926 8.3760 8.3760 8.5233 8.5233 8.5653 8.5653 8.9289 8.9289 8.9938 8.9938 9.0586 9.0586 9.0807 9.0807 9.1899 9.1899 9.2196 9.2196 9.4149 9.4149 9.4615 9.4615 9.8660 9.8660 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 =-0.5000-0.0518 0.2168 ( 29610 PWs) bands (ev): -29.0428 -29.0428 -29.0428 -29.0428 -18.5726 -18.5726 -18.5607 -18.5607 -18.4961 -18.4961 -18.4591 -18.4591 -18.1809 -18.1809 -18.1563 -18.1563 -14.8124 -14.8124 -14.8057 -14.8057 -14.2633 -14.2633 -14.2522 -14.2522 -14.2200 -14.2200 -14.1837 -14.1837 -13.9452 -13.9452 -13.9278 -13.9278 -11.8818 -11.8818 -11.8737 -11.8737 -10.7842 -10.7842 -10.7770 -10.7770 -10.7422 -10.7422 -10.7400 -10.7400 -3.9154 -3.9154 -3.8902 -3.8902 -3.4296 -3.4296 -3.2557 -3.2557 -3.2269 -3.2269 -3.0830 -3.0830 -2.9232 -2.9232 -2.8027 -2.8027 -2.7273 -2.7273 -2.5400 -2.5400 -2.4622 -2.4622 -2.3721 -2.3721 -2.2730 -2.2730 -2.2614 -2.2614 -2.2122 -2.2122 -2.1645 -2.1645 -2.0278 -2.0278 -1.9796 -1.9796 -1.9185 -1.9185 -1.8553 -1.8553 -1.7838 -1.7838 -1.6194 -1.6194 -1.6175 -1.6175 -1.3662 -1.3662 -0.9780 -0.9780 -0.9059 -0.9059 -0.5977 -0.5977 -0.5765 -0.5765 -0.3160 -0.3160 -0.2751 -0.2751 2.6961 2.6961 2.8178 2.8178 2.9735 2.9735 3.2167 3.2167 3.3627 3.3627 3.5560 3.5560 3.6002 3.6002 3.6340 3.6340 3.6400 3.6400 3.7281 3.7281 3.7953 3.7953 3.8581 3.8581 7.9708 7.9708 8.2666 8.2666 8.4760 8.4760 8.7312 8.7312 8.9449 8.9449 8.9467 8.9467 8.9709 8.9709 9.1053 9.1053 9.2495 9.2495 9.2583 9.2583 9.3861 9.3861 9.5525 9.5525 9.9924 9.9924 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 =-0.5000-0.0518 0.5099 ( 29636 PWs) bands (ev): -29.0442 -29.0442 -29.0414 -29.0414 -18.5760 -18.5760 -18.5689 -18.5689 -18.4796 -18.4796 -18.4610 -18.4610 -18.1765 -18.1765 -18.1639 -18.1639 -14.8246 -14.8246 -14.7940 -14.7940 -14.2640 -14.2640 -14.2542 -14.2542 -14.2147 -14.2147 -14.1861 -14.1861 -13.9413 -13.9413 -13.9309 -13.9309 -11.8868 -11.8868 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9.2839 9.2839 9.3773 9.3773 9.5237 9.5237 10.0175 10.0175 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2210 ev ! total energy = -587.77212806 Ry Harris-Foulkes estimate = -587.77212806 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -233.90233334 Ry hartree contribution = 170.16439436 Ry xc contribution = -152.21420887 Ry ewald contribution = -371.81998020 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CsSrN9.save init_run : 26.42s CPU 18.35s WALL ( 1 calls) electrons : 768.92s CPU 559.43s WALL ( 1 calls) Called by init_run: wfcinit : 23.51s CPU 16.40s WALL ( 1 calls) potinit : 0.38s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 604.23s CPU 472.49s WALL ( 12 calls) sum_band : 153.36s CPU 79.63s WALL ( 12 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 13 calls) v_h : 0.04s CPU 0.01s WALL ( 13 calls) v_xc : 0.30s CPU 0.16s WALL ( 13 calls) newd : 11.25s CPU 7.25s WALL ( 13 calls) mix_rho : 0.40s CPU 0.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 5.50s CPU 2.88s WALL ( 650 calls) cegterg : 543.10s CPU 440.82s WALL ( 312 calls) Called by sum_band: sum_band:bec : 5.47s CPU 2.82s WALL ( 312 calls) addusdens : 2.69s CPU 1.79s WALL ( 12 calls) Called by *egterg: h_psi : 389.62s CPU 289.29s WALL ( 1237 calls) s_psi : 29.53s CPU 29.43s WALL ( 1237 calls) g_psi : 0.98s CPU 1.17s WALL ( 899 calls) cdiaghg : 44.96s CPU 45.54s WALL ( 1211 calls) cegterg:over : 29.12s CPU 29.08s WALL ( 899 calls) cegterg:upda : 27.57s CPU 27.63s WALL ( 899 calls) cegterg:last : 9.41s CPU 9.45s WALL ( 312 calls) cdiaghg:chol : 2.69s CPU 2.83s WALL ( 1211 calls) cdiaghg:inve : 2.19s CPU 2.20s WALL ( 1211 calls) cdiaghg:para : 3.94s CPU 4.02s WALL ( 2422 calls) Called by h_psi: h_psi:vloc : 319.58s CPU 220.31s WALL ( 1237 calls) h_psi:vnl : 65.72s CPU 65.79s WALL ( 1237 calls) add_vuspsi : 33.81s CPU 33.79s WALL ( 1237 calls) General routines calbec : 67.27s CPU 49.94s WALL ( 1549 calls) fft : 0.70s CPU 0.36s WALL ( 387 calls) ffts : 0.16s CPU 0.09s WALL ( 100 calls) fftw : 399.47s CPU 257.02s WALL ( 614748 calls) interpolate : 0.35s CPU 0.18s WALL ( 100 calls) Parallel routines fft_scatter : 130.22s CPU 97.48s WALL ( 615235 calls) PWSCF : 13m32.55s CPU 10m 9.64s WALL This run was terminated on: 19:47:53 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=