Program PWSCF v.5.4.0 starts on 3Aug2017 at 20: 5:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 299 173 45 24456 10798 1470 Max 300 174 46 24459 10831 1477 Sum 10793 6263 1653 880473 389297 53087 bravais-lattice index = 14 lattice parameter (alat) = 26.4996 a.u. unit-cell volume = 8939.7757 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 186.00 number of Kohn-Sham states= 224 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)= 26.499628 celldm(2)= 0.595522 celldm(3)= 0.833274 celldm(4)= 0.250549 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.595522 0.000000 ) a(3) = ( 0.000000 0.208776 0.806696 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.679200 -0.434583 ) b(3) = ( 0.000000 0.000000 1.239625 ) 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) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4132082), wk = 0.0740741 k( 3) = ( 0.0000000 0.5597334 -0.1448611), wk = 0.0740741 k( 4) = ( 0.0000000 0.5597334 0.2683471), wk = 0.0740741 k( 5) = ( 0.0000000 0.5597334 -0.5580694), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4132082), wk = 0.1481481 k( 8) = ( 0.3333333 0.5597334 -0.1448611), wk = 0.1481481 k( 9) = ( 0.3333333 0.5597334 0.2683471), wk = 0.1481481 k( 10) = ( 0.3333333 0.5597334 -0.5580694), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 880473 G-vectors FFT dimensions: ( 160, 96, 128) Smooth grid: 389297 G-vectors FFT dimensions: ( 120, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.30 Mb ( 2720, 224) NL pseudopotentials 13.86 Mb ( 1360, 668) Each V/rho on FFT grid 0.94 Mb ( 61440) Each G-vector array 0.19 Mb ( 24458) G-vector shells 0.18 Mb ( 23714) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 37.19 Mb ( 2720, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 4.57 Mb ( 668, 2, 224) Arrays for rho mixing 7.50 Mb ( 61440, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 185.58872, renormalised to 186.00000 Starting wfc are 320 randomized atomic wfcs total cpu time spent up to now is 22.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 68.6 secs total energy = -1191.17206497 Ry Harris-Foulkes estimate = -1197.15408858 Ry estimated scf accuracy < 7.07979239 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.0 total cpu time spent up to now is 123.0 secs total energy = -1184.78270166 Ry Harris-Foulkes estimate = -1207.78907807 Ry estimated scf accuracy < 87.35032442 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.0 total cpu time spent up to now is 187.7 secs total energy = -1195.58615003 Ry Harris-Foulkes estimate = -1195.99319076 Ry estimated scf accuracy < 2.24086674 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.5 total cpu time spent up to now is 225.2 secs total energy = -1195.60345481 Ry Harris-Foulkes estimate = -1195.68139379 Ry estimated scf accuracy < 1.18631252 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 262.7 secs total energy = -1195.44475356 Ry Harris-Foulkes estimate = -1195.61486406 Ry estimated scf accuracy < 1.03767787 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 299.7 secs total energy = -1195.27049977 Ry Harris-Foulkes estimate = -1195.46051426 Ry estimated scf accuracy < 0.59505198 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 4.7 total cpu time spent up to now is 345.6 secs total energy = -1195.30670979 Ry Harris-Foulkes estimate = -1195.32121381 Ry estimated scf accuracy < 0.08267181 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 7.6 total cpu time spent up to now is 395.8 secs total energy = -1195.30070155 Ry Harris-Foulkes estimate = -1195.31097655 Ry estimated scf accuracy < 0.03985531 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 3.3 total cpu time spent up to now is 437.0 secs total energy = -1195.29663940 Ry Harris-Foulkes estimate = -1195.30289884 Ry estimated scf accuracy < 0.01247319 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-06, avg # of iterations = 7.5 total cpu time spent up to now is 497.8 secs total energy = -1195.30003461 Ry Harris-Foulkes estimate = -1195.30021041 Ry estimated scf accuracy < 0.00116678 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-07, avg # of iterations = 2.5 total cpu time spent up to now is 537.0 secs total energy = -1195.29982068 Ry Harris-Foulkes estimate = -1195.30010511 Ry estimated scf accuracy < 0.00056803 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 4.0 total cpu time spent up to now is 584.3 secs total energy = -1195.30001537 Ry Harris-Foulkes estimate = -1195.30016698 Ry estimated scf accuracy < 0.00061517 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 1.2 total cpu time spent up to now is 621.5 secs total energy = -1195.30001644 Ry Harris-Foulkes estimate = -1195.30004123 Ry estimated scf accuracy < 0.00018873 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 665.9 secs total energy = -1195.30006688 Ry Harris-Foulkes estimate = -1195.30006655 Ry estimated scf accuracy < 0.00000253 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.0 total cpu time spent up to now is 721.5 secs total energy = -1195.30006547 Ry Harris-Foulkes estimate = -1195.30006822 Ry estimated scf accuracy < 0.00000905 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 4.0 total cpu time spent up to now is 767.7 secs total energy = -1195.30006667 Ry Harris-Foulkes estimate = -1195.30006672 Ry estimated scf accuracy < 0.00000019 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 815.0 secs total energy = -1195.30006665 Ry Harris-Foulkes estimate = -1195.30006673 Ry estimated scf accuracy < 0.00000025 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 4.0 total cpu time spent up to now is 860.4 secs total energy = -1195.30006669 Ry Harris-Foulkes estimate = -1195.30006669 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 903.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48641 PWs) bands (ev): -25.4847 -25.4847 -25.4834 -25.4834 -25.4613 -25.4613 -25.4605 -25.4605 -25.4547 -25.4547 -25.4543 -25.4543 -25.4422 -25.4422 -25.4415 -25.4415 -25.4214 -25.4214 -25.4208 -25.4208 -25.3734 -25.3734 -25.3733 -25.3733 -25.2475 -25.2475 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1705 -25.1705 -25.1704 -25.1704 -13.1980 -13.1980 -13.1977 -13.1977 -13.1810 -13.1810 -13.1809 -13.1809 -10.2465 -10.2465 -10.2429 -10.2429 -10.2223 -10.2223 -10.2200 -10.2200 -10.2057 -10.2057 -10.2014 -10.2014 -10.1751 -10.1751 -10.1715 -10.1715 -10.1402 -10.1402 -10.1336 -10.1336 -10.0684 -10.0684 -10.0653 -10.0653 -10.0644 -10.0644 -10.0614 -10.0614 -9.9082 -9.9082 -9.9035 -9.9035 -9.8174 -9.8174 -9.8160 -9.8160 -9.4746 -9.4746 -9.4692 -9.4692 -9.4354 -9.4354 -9.4245 -9.4245 -9.3913 -9.3913 -9.3842 -9.3842 -9.3557 -9.3557 -9.3523 -9.3523 -9.3454 -9.3454 -9.3371 -9.3371 -9.3321 -9.3321 -9.3315 -9.3315 -9.3045 -9.3045 -9.3038 -9.3038 -9.2886 -9.2886 -9.2879 -9.2879 -9.1849 -9.1849 -9.1833 -9.1833 -9.1647 -9.1647 -9.1481 -9.1481 -9.1263 -9.1263 -9.1262 -9.1262 -9.1074 -9.1074 -9.1054 -9.1054 -9.0709 -9.0709 -9.0624 -9.0624 -9.0482 -9.0482 -9.0379 -9.0379 -8.9845 -8.9845 -8.9753 -8.9753 -8.9377 -8.9377 -8.9351 -8.9351 -8.8399 -8.8399 -8.8368 -8.8368 -8.7861 -8.7861 -8.7840 -8.7840 1.0309 1.0309 1.1191 1.1191 1.1257 1.1257 1.1492 1.1492 1.1498 1.1498 1.1592 1.1592 1.2436 1.2436 1.2500 1.2500 1.2532 1.2532 1.2645 1.2645 1.2739 1.2739 1.2745 1.2745 1.2777 1.2777 2.2246 2.2246 2.3228 2.3228 2.6934 2.6934 2.7509 2.7509 3.1966 3.1966 3.2585 3.2585 3.4276 3.4276 3.4509 3.4509 3.6510 3.6510 3.7776 3.7776 3.9445 3.9445 4.0484 4.0484 4.1799 4.1799 4.2110 4.2110 4.2562 4.2562 4.3322 4.3322 4.3791 4.3791 4.4249 4.4249 4.6053 4.6053 4.6841 4.6841 4.8687 4.8687 4.9945 4.9945 5.0445 5.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4132 ( 48662 PWs) bands (ev): -25.4846 -25.4846 -25.4834 -25.4834 -25.4613 -25.4613 -25.4605 -25.4605 -25.4547 -25.4547 -25.4543 -25.4543 -25.4422 -25.4422 -25.4416 -25.4416 -25.4214 -25.4214 -25.4208 -25.4208 -25.3734 -25.3734 -25.3733 -25.3733 -25.2475 -25.2475 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1704 -25.1704 -25.1704 -25.1704 -13.1980 -13.1980 -13.1977 -13.1977 -13.1811 -13.1811 -13.1809 -13.1809 -10.2462 -10.2462 -10.2425 -10.2425 -10.2229 -10.2229 -10.2212 -10.2212 -10.2060 -10.2060 -10.2021 -10.2021 -10.1769 -10.1769 -10.1735 -10.1735 -10.1358 -10.1358 -10.1276 -10.1276 -10.0688 -10.0688 -10.0657 -10.0657 -10.0647 -10.0647 -10.0633 -10.0633 -9.9086 -9.9086 -9.9043 -9.9043 -9.8176 -9.8176 -9.8161 -9.8161 -9.4756 -9.4756 -9.4697 -9.4697 -9.4325 -9.4325 -9.4228 -9.4228 -9.3935 -9.3935 -9.3896 -9.3896 -9.3547 -9.3547 -9.3523 -9.3523 -9.3407 -9.3407 -9.3373 -9.3373 -9.3342 -9.3342 -9.3303 -9.3303 -9.3057 -9.3057 -9.3034 -9.3034 -9.2900 -9.2900 -9.2875 -9.2875 -9.1834 -9.1834 -9.1769 -9.1769 -9.1635 -9.1635 -9.1485 -9.1485 -9.1241 -9.1241 -9.1236 -9.1236 -9.1093 -9.1093 -9.1059 -9.1059 -9.0777 -9.0777 -9.0696 -9.0696 -9.0483 -9.0483 -9.0398 -9.0398 -8.9789 -8.9789 -8.9727 -8.9727 -8.9380 -8.9380 -8.9362 -8.9362 -8.8397 -8.8397 -8.8372 -8.8372 -8.7860 -8.7860 -8.7841 -8.7841 1.0714 1.0714 1.1095 1.1095 1.1310 1.1310 1.1418 1.1418 1.1486 1.1486 1.1524 1.1524 1.1719 1.1719 1.2326 1.2326 1.2344 1.2344 1.2491 1.2491 1.2623 1.2623 1.2632 1.2632 1.5583 1.5583 2.0448 2.0448 2.4049 2.4049 2.4195 2.4195 2.6967 2.6967 2.8806 2.8806 3.4819 3.4819 3.6027 3.6027 3.7486 3.7486 3.8688 3.8688 3.9333 3.9333 3.9466 3.9466 4.1369 4.1369 4.2040 4.2040 4.2189 4.2189 4.2799 4.2799 4.2950 4.2950 4.4640 4.4640 4.5449 4.5449 4.5672 4.5672 4.5955 4.5955 4.7038 4.7038 4.7262 4.7262 4.8183 4.8184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1475 0.1475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5597-0.1449 ( 48641 PWs) bands (ev): -25.4841 -25.4841 -25.4835 -25.4835 -25.4611 -25.4611 -25.4606 -25.4606 -25.4550 -25.4550 -25.4544 -25.4544 -25.4420 -25.4420 -25.4415 -25.4415 -25.4214 -25.4214 -25.4208 -25.4208 -25.3735 -25.3735 -25.3734 -25.3734 -25.2474 -25.2474 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1706 -25.1706 -25.1705 -25.1705 -13.1979 -13.1979 -13.1976 -13.1976 -13.1810 -13.1810 -13.1810 -13.1810 -10.2447 -10.2447 -10.2425 -10.2425 -10.2222 -10.2222 -10.2184 -10.2184 -10.2058 -10.2058 -10.1997 -10.1997 -10.1745 -10.1745 -10.1706 -10.1706 -10.1417 -10.1417 -10.1359 -10.1359 -10.0716 -10.0716 -10.0680 -10.0680 -10.0640 -10.0640 -10.0599 -10.0599 -9.9050 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4.0886 4.0886 4.3689 4.3689 4.3864 4.3864 4.4719 4.4719 4.5058 4.5058 4.7183 4.7183 4.9722 4.9722 4.9844 4.9844 5.0292 5.0293 5.0800 5.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5597 0.2683 ( 48621 PWs) bands (ev): -25.4841 -25.4841 -25.4834 -25.4834 -25.4611 -25.4611 -25.4606 -25.4606 -25.4550 -25.4550 -25.4544 -25.4544 -25.4421 -25.4421 -25.4415 -25.4415 -25.4214 -25.4214 -25.4208 -25.4208 -25.3735 -25.3735 -25.3734 -25.3734 -25.2474 -25.2474 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1705 -25.1705 -25.1705 -25.1705 -13.1978 -13.1978 -13.1976 -13.1976 -13.1811 -13.1811 -13.1810 -13.1810 -10.2441 -10.2441 -10.2421 -10.2421 -10.2223 -10.2223 -10.2190 -10.2190 -10.2063 -10.2063 -10.2007 -10.2007 -10.1769 -10.1769 -10.1736 -10.1736 -10.1376 -10.1376 -10.1307 -10.1307 -10.0719 -10.0719 -10.0685 -10.0685 -10.0633 -10.0633 -10.0605 -10.0605 -9.9059 -9.9059 -9.9021 -9.9021 -9.8196 -9.8196 -9.8187 -9.8187 -9.4735 -9.4735 -9.4683 -9.4683 -9.4287 -9.4287 -9.4214 -9.4214 -9.3975 -9.3975 -9.3886 -9.3886 -9.3542 -9.3542 -9.3458 -9.3458 -9.3433 -9.3433 -9.3402 -9.3402 -9.3359 -9.3359 -9.3322 -9.3322 -9.3039 -9.3039 -9.3009 -9.3009 -9.2884 -9.2884 -9.2843 -9.2843 -9.1831 -9.1831 -9.1734 -9.1734 -9.1644 -9.1644 -9.1559 -9.1559 -9.1265 -9.1265 -9.1211 -9.1211 -9.1126 -9.1126 -9.1050 -9.1050 -9.0761 -9.0761 -9.0693 -9.0693 -9.0515 -9.0515 -9.0417 -9.0417 -8.9787 -8.9787 -8.9724 -8.9724 -8.9368 -8.9368 -8.9345 -8.9345 -8.8417 -8.8417 -8.8385 -8.8385 -8.7890 -8.7890 -8.7867 -8.7867 1.0714 1.0714 1.0916 1.0916 1.1135 1.1135 1.1374 1.1374 1.1483 1.1483 1.1642 1.1642 1.2204 1.2204 1.2284 1.2284 1.2393 1.2393 1.2480 1.2480 1.2612 1.2612 1.2697 1.2697 1.7508 1.7508 2.4286 2.4286 2.5379 2.5379 2.6016 2.6016 2.7047 2.7047 2.8696 2.8696 3.0542 3.0542 3.2773 3.2773 3.3391 3.3391 3.4073 3.4073 3.4273 3.4273 3.7026 3.7026 3.8687 3.8687 3.8742 3.8742 4.1783 4.1783 4.2970 4.2970 4.4622 4.4622 4.6086 4.6086 4.6701 4.6701 4.6993 4.6993 4.7583 4.7583 4.8634 4.8635 4.9148 4.9148 5.0300 5.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-9.3967 -9.3895 -9.3895 -9.3541 -9.3541 -9.3466 -9.3466 -9.3436 -9.3436 -9.3381 -9.3381 -9.3354 -9.3354 -9.3315 -9.3315 -9.3030 -9.3030 -9.3025 -9.3025 -9.2881 -9.2881 -9.2840 -9.2840 -9.1817 -9.1817 -9.1737 -9.1737 -9.1642 -9.1642 -9.1567 -9.1567 -9.1261 -9.1261 -9.1216 -9.1216 -9.1131 -9.1131 -9.1066 -9.1066 -9.0749 -9.0749 -9.0730 -9.0730 -9.0504 -9.0504 -9.0421 -9.0421 -8.9781 -8.9781 -8.9713 -8.9713 -8.9367 -8.9367 -8.9343 -8.9343 -8.8417 -8.8417 -8.8384 -8.8384 -8.7891 -8.7891 -8.7866 -8.7866 1.0688 1.0688 1.1031 1.1031 1.1038 1.1038 1.1298 1.1298 1.1515 1.1515 1.1593 1.1593 1.2089 1.2089 1.2241 1.2241 1.2424 1.2424 1.2495 1.2495 1.2655 1.2655 1.2767 1.2767 1.9648 1.9648 2.0986 2.0986 2.4878 2.4878 2.6636 2.6636 2.7745 2.7745 2.7983 2.7983 3.0057 3.0057 3.1206 3.1206 3.2229 3.2229 3.6670 3.6670 3.7694 3.7694 3.8506 3.8506 3.9260 3.9260 4.1111 4.1111 4.1463 4.1463 4.2531 4.2531 4.3300 4.3300 4.4017 4.4017 4.5872 4.5872 4.6245 4.6245 4.6639 4.6639 4.7743 4.7743 4.7921 4.7921 4.9904 4.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 48628 PWs) bands (ev): -25.4844 -25.4844 -25.4838 -25.4838 -25.4611 -25.4611 -25.4607 -25.4607 -25.4546 -25.4546 -25.4544 -25.4544 -25.4420 -25.4420 -25.4417 -25.4417 -25.4213 -25.4213 -25.4210 -25.4210 -25.3733 -25.3733 -25.3733 -25.3733 -25.2475 -25.2475 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1704 -25.1704 -25.1704 -25.1704 -13.1979 -13.1979 -13.1977 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1.1498 1.1512 1.1512 1.2465 1.2465 1.2504 1.2504 1.2528 1.2528 1.2612 1.2612 1.2710 1.2710 1.2728 1.2728 1.4505 1.4505 1.7981 1.7981 2.7550 2.7550 2.7691 2.7691 2.8956 2.8956 2.9712 2.9712 2.9958 2.9958 3.4831 3.4831 3.6667 3.6667 3.7601 3.7601 3.7707 3.7707 3.7972 3.7972 3.9549 3.9549 4.0584 4.0584 4.1783 4.1783 4.1888 4.1888 4.3480 4.3480 4.4266 4.4266 4.5831 4.5831 4.5963 4.5963 4.7528 4.7528 4.8132 4.8132 4.8981 4.8981 4.9167 4.9167 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 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0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.4132 ( 48665 PWs) bands (ev): -25.4843 -25.4843 -25.4837 -25.4837 -25.4611 -25.4611 -25.4607 -25.4607 -25.4546 -25.4546 -25.4544 -25.4544 -25.4421 -25.4421 -25.4417 -25.4417 -25.4213 -25.4213 -25.4210 -25.4210 -25.3734 -25.3734 -25.3733 -25.3733 -25.2475 -25.2475 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1704 -25.1704 -25.1704 -25.1704 -13.1979 -13.1979 -13.1977 -13.1977 -13.1811 -13.1811 -13.1810 -13.1810 -10.2454 -10.2454 -10.2435 -10.2435 -10.2225 -10.2225 -10.2217 -10.2217 -10.2051 -10.2051 -10.2031 -10.2031 -10.1761 -10.1761 -10.1741 -10.1741 -10.1340 -10.1340 -10.1293 -10.1293 -10.0693 -10.0693 -10.0676 -10.0676 -10.0633 -10.0633 -10.0624 -10.0624 -9.9075 -9.9075 -9.9053 -9.9053 -9.8172 -9.8172 -9.8165 -9.8165 -9.4742 -9.4742 -9.4712 -9.4712 -9.4305 -9.4305 -9.4255 -9.4255 -9.3922 -9.3922 -9.3902 -9.3902 -9.3538 -9.3538 -9.3520 -9.3520 -9.3404 -9.3404 -9.3383 -9.3383 -9.3338 -9.3338 -9.3310 -9.3310 -9.3054 -9.3054 -9.3039 -9.3039 -9.2899 -9.2899 -9.2875 -9.2875 -9.1817 -9.1817 -9.1785 -9.1785 -9.1602 -9.1602 -9.1527 -9.1527 -9.1238 -9.1238 -9.1232 -9.1232 -9.1088 -9.1088 -9.1068 -9.1068 -9.0752 -9.0752 -9.0710 -9.0710 -9.0465 -9.0465 -9.0420 -9.0420 -8.9773 -8.9773 -8.9742 -8.9742 -8.9376 -8.9376 -8.9366 -8.9366 -8.8391 -8.8391 -8.8379 -8.8379 -8.7856 -8.7856 -8.7847 -8.7847 1.0678 1.0678 1.0881 1.0881 1.1295 1.1295 1.1365 1.1365 1.1557 1.1557 1.1611 1.1611 1.2029 1.2029 1.2264 1.2264 1.2391 1.2391 1.2475 1.2475 1.2624 1.2624 1.2633 1.2633 1.6581 1.6581 1.9554 1.9554 2.1253 2.1253 2.3714 2.3714 2.9718 2.9718 3.2908 3.2908 3.5238 3.5238 3.5766 3.5766 3.6611 3.6611 3.6918 3.6918 3.7904 3.7904 3.8777 3.8777 3.9381 3.9381 4.0308 4.0308 4.3250 4.3250 4.3444 4.3444 4.3657 4.3657 4.4654 4.4654 4.4997 4.4997 4.5652 4.5652 4.6396 4.6396 4.6871 4.6871 4.7731 4.7732 4.8706 4.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5597-0.1449 ( 48631 PWs) bands (ev): -25.4840 -25.4840 -25.4836 -25.4836 -25.4610 -25.4610 -25.4607 -25.4607 -25.4548 -25.4548 -25.4546 -25.4546 -25.4419 -25.4419 -25.4416 -25.4416 -25.4213 -25.4213 -25.4210 -25.4210 -25.3735 -25.3735 -25.3734 -25.3734 -25.2474 -25.2474 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1705 -25.1705 -25.1705 -25.1705 -13.1978 -13.1978 -13.1977 -13.1977 -13.1810 -13.1810 -13.1810 -13.1810 -10.2444 -10.2444 -10.2431 -10.2431 -10.2219 -10.2219 -10.2185 -10.2185 -10.2044 -10.2044 -10.2014 -10.2014 -10.1737 -10.1737 -10.1712 -10.1712 -10.1403 -10.1403 -10.1372 -10.1372 -10.0713 -10.0713 -10.0689 -10.0689 -10.0627 -10.0627 -10.0606 -10.0606 -9.9047 -9.9047 -9.9011 -9.9011 -9.8195 -9.8195 -9.8188 -9.8188 -9.4728 -9.4728 -9.4681 -9.4681 -9.4297 -9.4297 -9.4259 -9.4259 -9.3912 -9.3912 -9.3869 -9.3869 -9.3539 -9.3539 -9.3493 -9.3493 -9.3440 -9.3440 -9.3426 -9.3426 -9.3323 -9.3323 -9.3300 -9.3300 -9.3033 -9.3033 -9.3021 -9.3021 -9.2860 -9.2860 -9.2836 -9.2836 -9.1835 -9.1835 -9.1789 -9.1789 -9.1630 -9.1630 -9.1587 -9.1587 -9.1288 -9.1288 -9.1249 -9.1249 -9.1127 -9.1127 -9.1075 -9.1075 -9.0696 -9.0696 -9.0669 -9.0669 -9.0483 -9.0483 -9.0421 -9.0421 -8.9800 -8.9800 -8.9744 -8.9744 -8.9356 -8.9356 -8.9339 -8.9339 -8.8411 -8.8411 -8.8389 -8.8389 -8.7885 -8.7885 -8.7871 -8.7871 1.0384 1.0384 1.0533 1.0533 1.1138 1.1138 1.1320 1.1320 1.1446 1.1446 1.1559 1.1559 1.2464 1.2464 1.2481 1.2481 1.2570 1.2570 1.2593 1.2593 1.2779 1.2779 1.2840 1.2840 1.8024 1.8024 2.0969 2.0969 2.6169 2.6169 2.7414 2.7414 2.8562 2.8562 2.9714 2.9714 3.0900 3.0900 3.1210 3.1210 3.2206 3.2206 3.4647 3.4647 3.5564 3.5564 3.7022 3.7022 3.8028 3.8028 3.9187 3.9187 4.1320 4.1320 4.2097 4.2097 4.3707 4.3707 4.4117 4.4117 4.6050 4.6050 4.7047 4.7047 4.8624 4.8624 4.9117 4.9117 4.9412 4.9412 5.0522 5.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5113 0.5113 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5597 0.2683 ( 48658 PWs) bands (ev): -25.4839 -25.4839 -25.4836 -25.4836 -25.4610 -25.4610 -25.4607 -25.4607 -25.4548 -25.4548 -25.4546 -25.4546 -25.4419 -25.4419 -25.4416 -25.4416 -25.4213 -25.4213 -25.4210 -25.4210 -25.3735 -25.3735 -25.3735 -25.3735 -25.2474 -25.2474 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1705 -25.1705 -25.1705 -25.1705 -13.1978 -13.1978 -13.1977 -13.1977 -13.1811 -13.1811 -13.1810 -13.1810 -10.2439 -10.2439 -10.2427 -10.2427 -10.2220 -10.2220 -10.2189 -10.2189 -10.2051 -10.2051 -10.2023 -10.2023 -10.1760 -10.1760 -10.1743 -10.1743 -10.1366 -10.1366 -10.1316 -10.1316 -10.0712 -10.0712 -10.0695 -10.0695 -10.0625 -10.0625 -10.0609 -10.0609 -9.9056 -9.9056 -9.9024 -9.9024 -9.8195 -9.8195 -9.8188 -9.8188 -9.4728 -9.4728 -9.4694 -9.4694 -9.4270 -9.4270 -9.4233 -9.4233 -9.3952 -9.3952 -9.3903 -9.3903 -9.3524 -9.3524 -9.3479 -9.3479 -9.3426 -9.3426 -9.3410 -9.3410 -9.3347 -9.3347 -9.3327 -9.3327 -9.3037 -9.3037 -9.3015 -9.3015 -9.2875 -9.2875 -9.2850 -9.2850 -9.1819 -9.1819 -9.1756 -9.1756 -9.1620 -9.1620 -9.1575 -9.1575 -9.1249 -9.1249 -9.1222 -9.1222 -9.1117 -9.1117 -9.1062 -9.1062 -9.0748 -9.0748 -9.0709 -9.0709 -9.0499 -9.0499 -9.0432 -9.0432 -8.9783 -8.9783 -8.9727 -8.9727 -8.9368 -8.9368 -8.9345 -8.9345 -8.8411 -8.8411 -8.8390 -8.8390 -8.7885 -8.7885 -8.7873 -8.7873 1.0696 1.0696 1.0777 1.0777 1.1255 1.1255 1.1347 1.1347 1.1541 1.1541 1.1625 1.1625 1.2224 1.2224 1.2266 1.2266 1.2426 1.2426 1.2470 1.2470 1.2656 1.2656 1.2697 1.2697 1.8520 1.8520 2.1387 2.1387 2.5376 2.5376 2.7007 2.7007 2.8155 2.8155 2.8643 2.8643 3.0251 3.0251 3.1655 3.1655 3.2720 3.2720 3.4678 3.4678 3.6288 3.6288 3.7862 3.7862 3.8270 3.8270 3.9993 3.9993 4.1527 4.1527 4.2364 4.2364 4.4322 4.4322 4.5412 4.5412 4.6207 4.6207 4.6786 4.6786 4.7350 4.7350 4.7780 4.7780 4.8742 4.8742 4.9214 4.9215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.3649 0.3649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5597-0.5581 ( 48645 PWs) bands (ev): -25.4839 -25.4839 -25.4836 -25.4836 -25.4610 -25.4610 -25.4607 -25.4607 -25.4548 -25.4548 -25.4546 -25.4546 -25.4419 -25.4419 -25.4416 -25.4416 -25.4213 -25.4213 -25.4210 -25.4210 -25.3735 -25.3735 -25.3734 -25.3734 -25.2474 -25.2474 -25.2474 -25.2474 -25.1763 -25.1763 -25.1763 -25.1763 -25.1705 -25.1705 -25.1705 -25.1705 -13.1978 -13.1978 -13.1977 -13.1977 -13.1811 -13.1811 -13.1810 -13.1810 -10.2441 -10.2441 -10.2426 -10.2426 -10.2220 -10.2220 -10.2196 -10.2196 -10.2051 -10.2051 -10.2021 -10.2021 -10.1755 -10.1755 -10.1741 -10.1741 -10.1358 -10.1358 -10.1320 -10.1320 -10.0715 -10.0715 -10.0695 -10.0695 -10.0628 -10.0628 -10.0613 -10.0613 -9.9057 -9.9057 -9.9019 -9.9019 -9.8196 -9.8196 -9.8188 -9.8188 -9.4733 -9.4733 -9.4690 -9.4690 -9.4273 -9.4273 -9.4234 -9.4234 -9.3948 -9.3948 -9.3906 -9.3906 -9.3518 -9.3518 -9.3481 -9.3481 -9.3431 -9.3431 -9.3402 -9.3402 -9.3341 -9.3341 -9.3319 -9.3319 -9.3032 -9.3032 -9.3028 -9.3028 -9.2871 -9.2871 -9.2847 -9.2847 -9.1803 -9.1803 -9.1759 -9.1759 -9.1625 -9.1625 -9.1575 -9.1575 -9.1248 -9.1248 -9.1224 -9.1224 -9.1120 -9.1120 -9.1086 -9.1086 -9.0743 -9.0743 -9.0733 -9.0733 -9.0485 -9.0485 -9.0442 -9.0442 -8.9775 -8.9775 -8.9718 -8.9718 -8.9364 -8.9364 -8.9345 -8.9345 -8.8412 -8.8412 -8.8390 -8.8390 -8.7886 -8.7886 -8.7872 -8.7872 1.0735 1.0735 1.0858 1.0858 1.1133 1.1133 1.1318 1.1318 1.1551 1.1551 1.1585 1.1585 1.2136 1.2136 1.2218 1.2218 1.2445 1.2445 1.2485 1.2485 1.2687 1.2687 1.2744 1.2744 2.0531 2.0531 2.1805 2.1805 2.3255 2.3255 2.4534 2.4534 2.5791 2.5791 2.8199 2.8199 3.2507 3.2507 3.3361 3.3361 3.4774 3.4774 3.6696 3.6696 3.7707 3.7707 3.8136 3.8136 3.9048 3.9048 3.9285 3.9285 4.1148 4.1148 4.1902 4.1902 4.2890 4.2890 4.3419 4.3419 4.4850 4.4850 4.5099 4.5099 4.6918 4.6918 4.7517 4.7517 4.9319 4.9319 5.0388 5.0388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9378 0.9378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8568 ev ! total energy = -1195.30006669 Ry Harris-Foulkes estimate = -1195.30006669 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -737.41902641 Ry hartree contribution = 409.85520597 Ry xc contribution = -377.60675593 Ry ewald contribution = -490.12876718 Ry smearing contrib. (-TS) = -0.00072314 Ry convergence has been achieved in 19 iterations Writing output data file Rb9O2.save init_run : 25.84s CPU 20.66s WALL ( 1 calls) electrons : 1164.34s CPU 881.54s WALL ( 1 calls) Called by init_run: wfcinit : 21.00s CPU 16.75s WALL ( 1 calls) potinit : 1.02s CPU 0.88s WALL ( 1 calls) Called by electrons: c_bands : 809.19s CPU 690.11s WALL ( 19 calls) sum_band : 326.83s CPU 171.67s WALL ( 19 calls) v_of_rho : 2.45s CPU 1.30s WALL ( 20 calls) v_h : 0.18s CPU 0.09s WALL ( 20 calls) v_xc : 2.26s CPU 1.20s WALL ( 20 calls) newd : 23.45s CPU 17.00s WALL ( 20 calls) mix_rho : 1.93s CPU 1.08s WALL ( 19 calls) Called by c_bands: init_us_2 : 7.57s CPU 4.03s WALL ( 390 calls) cegterg : 714.82s CPU 640.58s WALL ( 190 calls) Called by sum_band: sum_band:bec : 15.22s CPU 7.74s WALL ( 190 calls) addusdens : 20.03s CPU 13.81s WALL ( 19 calls) Called by *egterg: h_psi : 440.77s CPU 364.38s WALL ( 948 calls) s_psi : 64.69s CPU 64.60s WALL ( 948 calls) g_psi : 1.55s CPU 1.59s WALL ( 748 calls) cdiaghg : 81.60s CPU 82.74s WALL ( 938 calls) cegterg:over : 44.11s CPU 44.03s WALL ( 748 calls) cegterg:upda : 41.46s CPU 44.61s WALL ( 748 calls) cegterg:last : 17.72s CPU 17.78s WALL ( 190 calls) cdiaghg:chol : 5.40s CPU 5.58s WALL ( 938 calls) cdiaghg:inve : 4.21s CPU 4.19s WALL ( 938 calls) cdiaghg:para : 7.76s CPU 7.89s WALL ( 1876 calls) Called by h_psi: h_psi:vloc : 313.34s CPU 237.52s WALL ( 948 calls) h_psi:vnl : 123.14s CPU 123.14s WALL ( 948 calls) add_vuspsi : 61.69s CPU 61.63s WALL ( 948 calls) General routines calbec : 135.84s CPU 99.37s WALL ( 1138 calls) fft : 5.18s CPU 2.70s WALL ( 604 calls) ffts : 1.17s CPU 0.61s WALL ( 156 calls) fftw : 390.90s CPU 257.63s WALL ( 501232 calls) interpolate : 2.57s CPU 1.34s WALL ( 156 calls) Parallel routines fft_scatter : 107.56s CPU 88.04s WALL ( 501992 calls) PWSCF : 20m 5.61s CPU 15m31.19s WALL This run was terminated on: 20:21:26 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=