Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 45 13 3717 1632 264 Max 79 46 14 3721 1659 269 Sum 5645 3273 969 267683 118415 19141 bravais-lattice index = 14 lattice parameter (alat) = 15.2199 a.u. unit-cell volume = 2714.0345 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.219922 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0625000 k( 10) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0312500 k( 12) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0625000 k( 21) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 267683 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 118415 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 420, 130) NL pseudopotentials 1.14 Mb ( 210, 356) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3719) G-vector shells 0.01 Mb ( 773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 420, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.41 Mb ( 356, 2, 130) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 107.81720, renormalised to 108.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 20.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 39.5 secs total energy = -665.78605894 Ry Harris-Foulkes estimate = -668.52931837 Ry estimated scf accuracy < 3.44418940 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 5.2 total cpu time spent up to now is 64.7 secs total energy = -664.96834521 Ry Harris-Foulkes estimate = -670.25107516 Ry estimated scf accuracy < 15.03653226 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 4.9 total cpu time spent up to now is 87.0 secs total energy = -667.80025529 Ry Harris-Foulkes estimate = -667.82570895 Ry estimated scf accuracy < 0.28756174 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.7 total cpu time spent up to now is 102.9 secs total energy = -667.76407744 Ry Harris-Foulkes estimate = -667.85407195 Ry estimated scf accuracy < 0.92163371 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.4 secs total energy = -667.72284517 Ry Harris-Foulkes estimate = -667.85899613 Ry estimated scf accuracy < 2.74789612 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 132.2 secs total energy = -667.76351289 Ry Harris-Foulkes estimate = -667.80402451 Ry estimated scf accuracy < 1.17179651 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 145.9 secs total energy = -667.78185427 Ry Harris-Foulkes estimate = -667.79437606 Ry estimated scf accuracy < 0.21130822 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.9 total cpu time spent up to now is 160.5 secs total energy = -667.78109230 Ry Harris-Foulkes estimate = -667.79466107 Ry estimated scf accuracy < 0.33604183 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 174.3 secs total energy = -667.78766353 Ry Harris-Foulkes estimate = -667.79007482 Ry estimated scf accuracy < 0.15045245 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 188.1 secs total energy = -667.78753791 Ry Harris-Foulkes estimate = -667.78896966 Ry estimated scf accuracy < 0.13841840 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 202.0 secs total energy = -667.78833877 Ry Harris-Foulkes estimate = -667.78855543 Ry estimated scf accuracy < 0.02586359 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 4.8 total cpu time spent up to now is 219.1 secs total energy = -667.78751820 Ry Harris-Foulkes estimate = -667.78860996 Ry estimated scf accuracy < 0.02679412 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 233.2 secs total energy = -667.78812808 Ry Harris-Foulkes estimate = -667.78851812 Ry estimated scf accuracy < 0.02552890 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 247.1 secs total energy = -667.78839301 Ry Harris-Foulkes estimate = -667.78843841 Ry estimated scf accuracy < 0.00175406 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 6.5 total cpu time spent up to now is 267.0 secs total energy = -667.78846988 Ry Harris-Foulkes estimate = -667.78849642 Ry estimated scf accuracy < 0.00140375 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 281.0 secs total energy = -667.78848116 Ry Harris-Foulkes estimate = -667.78851131 Ry estimated scf accuracy < 0.00133372 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 295.5 secs total energy = -667.78850046 Ry Harris-Foulkes estimate = -667.78850236 Ry estimated scf accuracy < 0.00001257 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 4.0 total cpu time spent up to now is 315.7 secs total energy = -667.78850720 Ry Harris-Foulkes estimate = -667.78850828 Ry estimated scf accuracy < 0.00003302 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 1.0 total cpu time spent up to now is 329.6 secs total energy = -667.78850729 Ry Harris-Foulkes estimate = -667.78850789 Ry estimated scf accuracy < 0.00000576 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 343.5 secs total energy = -667.78850696 Ry Harris-Foulkes estimate = -667.78850854 Ry estimated scf accuracy < 0.00008578 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 357.4 secs total energy = -667.78850773 Ry Harris-Foulkes estimate = -667.78850785 Ry estimated scf accuracy < 0.00000116 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 371.3 secs total energy = -667.78850779 Ry Harris-Foulkes estimate = -667.78850781 Ry estimated scf accuracy < 0.00000038 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 2.5 total cpu time spent up to now is 386.6 secs total energy = -667.78850780 Ry Harris-Foulkes estimate = -667.78850782 Ry estimated scf accuracy < 0.00000068 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 400.5 secs total energy = -667.78850781 Ry Harris-Foulkes estimate = -667.78850782 Ry estimated scf accuracy < 0.00000007 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 418.8 secs total energy = -667.78850782 Ry Harris-Foulkes estimate = -667.78850782 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.2 total cpu time spent up to now is 433.0 secs total energy = -667.78850782 Ry Harris-Foulkes estimate = -667.78850782 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.8 total cpu time spent up to now is 447.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14771 PWs) bands (ev): -22.6511 -22.6511 -22.5862 -22.5862 -22.5722 -22.5722 -22.5722 -22.5722 -22.5722 -22.5722 -22.5609 -22.5609 -22.5609 -22.5609 -22.5609 -22.5609 -11.6101 -11.6101 -11.6101 -11.6101 -11.6091 -11.6091 -11.6036 -11.6036 -11.6036 -11.6036 -11.5692 -11.5692 -7.3903 -7.3903 -7.3529 -7.3529 -7.3281 -7.3281 -7.3281 -7.3281 -7.3210 -7.3210 -7.3210 -7.3210 -7.3159 -7.3159 -7.0716 -7.0716 -6.5949 -6.5949 -6.5863 -6.5863 -6.5863 -6.5863 -6.5477 -6.5477 -6.5477 -6.5477 -6.4782 -6.4782 -6.4782 -6.4782 -6.4174 -6.4174 -6.3387 -6.3387 -6.3387 -6.3387 -6.3064 -6.3064 -6.3064 -6.3064 -6.2508 -6.2508 -6.2145 -6.2145 -6.1675 -6.1675 -6.1675 -6.1675 2.4847 2.4847 2.4847 2.4847 2.4902 2.4902 2.7605 2.7605 2.7731 2.7731 2.7731 2.7731 2.8379 2.8379 2.8403 2.8403 2.8525 2.8525 2.8525 2.8525 2.8528 2.8528 2.8650 2.8650 2.8650 2.8650 2.8976 2.8976 2.8976 2.8976 2.9993 2.9993 3.0350 3.0350 3.0350 3.0350 5.9159 5.9159 8.5853 8.5853 8.5853 8.5853 8.6597 8.6597 8.6791 8.6791 8.6792 8.6792 9.0058 9.0058 9.0118 9.0118 9.0118 9.0118 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 0.9998 0.9998 0.9998 0.9998 0.9995 0.9995 0.9995 0.9995 0.9995 0.9995 0.9988 0.9988 0.9988 0.9988 0.9870 0.9870 0.9870 0.9870 0.0414 0.0414 0.0031 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 14797 PWs) bands (ev): -22.6410 -22.6410 -22.5918 -22.5917 -22.5842 -22.5842 -22.5804 -22.5804 -22.5701 -22.5701 -22.5616 -22.5616 -22.5539 -22.5539 -22.5538 -22.5538 -11.6150 -11.6138 -11.6123 -11.6111 -11.6069 -11.6067 -11.5974 -11.5962 -11.5942 -11.5930 -11.5785 -11.5785 -7.4141 -7.4067 -7.3927 -7.3888 -7.3763 -7.3516 -7.3409 -7.3320 -7.3145 -7.2983 -7.2853 -7.2741 -7.2605 -7.2544 -7.0998 -7.0980 -6.6553 -6.6327 -6.6261 -6.6210 -6.6043 -6.5553 -6.5518 -6.5392 -6.5236 -6.5219 -6.4754 -6.4496 -6.4429 -6.4318 -6.4256 -6.4074 -6.3696 -6.3604 -6.3567 -6.3395 -6.2868 -6.2842 -6.2690 -6.2617 -6.2496 -6.2475 -6.2228 -6.2189 -6.1782 -6.1753 -6.1727 -6.1727 2.4786 2.4818 2.4931 2.4932 2.5723 2.5765 2.6442 2.6486 2.7588 2.7588 2.7672 2.7759 2.7901 2.7917 2.8171 2.8198 2.8306 2.8316 2.8353 2.8367 2.8782 2.8788 2.8890 2.8935 2.9164 2.9185 2.9227 2.9254 2.9341 2.9376 2.9406 2.9427 2.9840 2.9843 3.0047 3.0048 6.3927 6.3930 8.3856 8.3918 8.5680 8.5687 8.5718 8.5728 8.7023 8.7100 8.7581 8.7631 8.7991 8.8017 8.9591 8.9591 9.0941 9.0965 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 0.9999 0.9999 0.9999 0.9999 0.9968 0.9967 0.9931 0.9904 0.9505 0.9424 0.9235 0.9080 0.8392 0.8013 0.7635 0.7353 0.1179 0.1150 0.0282 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 14832 PWs) bands (ev): -22.6164 -22.6164 -22.6164 -22.6164 -22.5871 -22.5871 -22.5871 -22.5871 -22.5653 -22.5653 -22.5653 -22.5653 -22.5497 -22.5497 -22.5497 -22.5497 -11.6133 -11.6133 -11.6114 -11.6114 -11.5972 -11.5972 -11.5967 -11.5967 -11.5905 -11.5905 -11.5887 -11.5887 -7.4239 -7.4239 -7.4231 -7.4231 -7.3686 -7.3686 -7.3466 -7.3466 -7.2961 -7.2961 -7.2563 -7.2563 -7.1763 -7.1763 -7.1678 -7.1678 -6.6745 -6.6745 -6.6496 -6.6496 -6.5810 -6.5810 -6.5391 -6.5391 -6.4995 -6.4995 -6.4730 -6.4730 -6.4123 -6.4123 -6.4084 -6.4084 -6.3601 -6.3601 -6.3514 -6.3514 -6.2807 -6.2807 -6.2744 -6.2744 -6.2242 -6.2242 -6.2096 -6.2096 -6.1836 -6.1836 -6.1815 -6.1815 2.5069 2.5069 2.5123 2.5123 2.5847 2.5847 2.5856 2.5856 2.7362 2.7362 2.7482 2.7482 2.7823 2.7823 2.7878 2.7878 2.8506 2.8506 2.8512 2.8512 2.8763 2.8763 2.8782 2.8782 2.9196 2.9196 2.9258 2.9258 2.9440 2.9440 2.9448 2.9448 2.9689 2.9689 2.9738 2.9738 7.4414 7.4414 7.4430 7.4430 8.5525 8.5525 8.5564 8.5564 8.7207 8.7208 8.7230 8.7230 8.8906 8.8906 8.9020 8.9020 9.3324 9.3397 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 0.9996 0.9996 0.9996 0.9996 0.9973 0.9973 0.9968 0.9968 0.9382 0.9382 0.9059 0.9059 0.7156 0.7156 0.7043 0.7043 0.2878 0.2878 0.2205 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.1531 ( 14797 PWs) bands (ev): -22.6410 -22.6410 -22.5918 -22.5917 -22.5842 -22.5842 -22.5804 -22.5804 -22.5701 -22.5701 -22.5615 -22.5615 -22.5539 -22.5539 -22.5538 -22.5538 -11.6150 -11.6138 -11.6123 -11.6111 -11.6069 -11.6067 -11.5974 -11.5962 -11.5942 -11.5930 -11.5785 -11.5785 -7.4141 -7.4067 -7.3927 -7.3888 -7.3763 -7.3516 -7.3409 -7.3320 -7.3145 -7.2983 -7.2853 -7.2741 -7.2605 -7.2544 -7.0998 -7.0980 -6.6553 -6.6327 -6.6261 -6.6210 -6.6042 -6.5553 -6.5518 -6.5392 -6.5236 -6.5219 -6.4754 -6.4496 -6.4429 -6.4318 -6.4256 -6.4074 -6.3696 -6.3604 -6.3567 -6.3395 -6.2868 -6.2842 -6.2690 -6.2617 -6.2496 -6.2475 -6.2228 -6.2189 -6.1782 -6.1753 -6.1727 -6.1727 2.4786 2.4818 2.4931 2.4932 2.5723 2.5765 2.6442 2.6486 2.7588 2.7588 2.7672 2.7759 2.7901 2.7917 2.8171 2.8198 2.8306 2.8316 2.8353 2.8367 2.8782 2.8788 2.8890 2.8935 2.9164 2.9185 2.9227 2.9254 2.9341 2.9376 2.9406 2.9427 2.9840 2.9843 3.0047 3.0048 6.3927 6.3930 8.3856 8.3918 8.5680 8.5687 8.5718 8.5728 8.7023 8.7100 8.7581 8.7631 8.7991 8.8017 8.9591 8.9591 9.0941 9.0966 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 0.9999 0.9999 0.9999 0.9999 0.9968 0.9967 0.9931 0.9904 0.9505 0.9424 0.9235 0.9081 0.8392 0.8014 0.7635 0.7353 0.1179 0.1150 0.0282 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2652 0.4593 ( 14748 PWs) bands (ev): -22.6237 -22.6237 -22.6001 -22.6001 -22.5979 -22.5979 -22.5869 -22.5869 -22.5661 -22.5661 -22.5625 -22.5625 -22.5499 -22.5499 -22.5497 -22.5497 -11.6131 -11.6127 -11.6075 -11.6075 -11.6061 -11.6053 -11.5934 -11.5929 -11.5902 -11.5896 -11.5895 -11.5878 -7.4268 -7.4209 -7.4121 -7.4117 -7.4013 -7.3681 -7.3532 -7.3516 -7.2823 -7.2809 -7.2390 -7.2267 -7.2226 -7.2219 -7.1507 -7.1475 -6.7133 -6.6549 -6.6482 -6.6371 -6.5833 -6.5755 -6.5368 -6.5241 -6.5023 -6.4990 -6.4883 -6.4503 -6.4390 -6.4330 -6.4105 -6.3999 -6.3535 -6.3497 -6.3340 -6.3231 -6.3105 -6.3046 -6.2636 -6.2603 -6.2294 -6.2247 -6.2237 -6.2022 -6.1950 -6.1827 -6.1777 -6.1755 2.5011 2.5041 2.5047 2.5057 2.5565 2.5577 2.6199 2.6219 2.6953 2.6985 2.7719 2.7744 2.8012 2.8032 2.8248 2.8302 2.8363 2.8413 2.8537 2.8555 2.8675 2.8814 2.8957 2.9006 2.9046 2.9056 2.9093 2.9158 2.9315 2.9316 2.9461 2.9476 2.9571 2.9589 2.9697 2.9754 7.1433 7.1439 8.0954 8.0963 8.1799 8.1847 8.5450 8.5468 8.7291 8.7312 8.8180 8.8190 8.8832 8.8950 8.9419 8.9420 8.9861 8.9971 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 0.9999 0.9999 0.9999 0.9998 0.9995 0.9994 0.9986 0.9960 0.9888 0.9839 0.9786 0.9770 0.9699 0.9523 0.8636 0.8621 0.6838 0.6599 0.4906 0.4582 0.2764 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303-0.3062 ( 14832 PWs) bands (ev): -22.6164 -22.6164 -22.6163 -22.6163 -22.5871 -22.5871 -22.5871 -22.5871 -22.5653 -22.5653 -22.5653 -22.5653 -22.5497 -22.5497 -22.5497 -22.5497 -11.6133 -11.6133 -11.6114 -11.6114 -11.5972 -11.5972 -11.5967 -11.5967 -11.5905 -11.5905 -11.5887 -11.5887 -7.4239 -7.4239 -7.4231 -7.4231 -7.3686 -7.3686 -7.3466 -7.3466 -7.2961 -7.2961 -7.2563 -7.2563 -7.1763 -7.1763 -7.1678 -7.1678 -6.6745 -6.6745 -6.6496 -6.6496 -6.5810 -6.5810 -6.5391 -6.5391 -6.4995 -6.4995 -6.4730 -6.4730 -6.4123 -6.4123 -6.4084 -6.4084 -6.3601 -6.3601 -6.3514 -6.3514 -6.2807 -6.2807 -6.2744 -6.2744 -6.2242 -6.2242 -6.2096 -6.2096 -6.1836 -6.1836 -6.1815 -6.1815 2.5069 2.5069 2.5123 2.5123 2.5847 2.5847 2.5857 2.5857 2.7362 2.7362 2.7482 2.7482 2.7823 2.7823 2.7878 2.7878 2.8506 2.8506 2.8512 2.8512 2.8763 2.8763 2.8782 2.8782 2.9196 2.9196 2.9258 2.9258 2.9440 2.9440 2.9448 2.9448 2.9689 2.9689 2.9737 2.9737 7.4414 7.4414 7.4430 7.4430 8.5525 8.5525 8.5564 8.5564 8.7208 8.7208 8.7230 8.7230 8.8906 8.8906 8.9020 8.9020 9.3313 9.3352 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 0.9996 0.9996 0.9996 0.9996 0.9973 0.9973 0.9968 0.9968 0.9382 0.9382 0.9059 0.9059 0.7156 0.7156 0.7043 0.7043 0.2878 0.2878 0.2205 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5303 0.0000 ( 14748 PWs) bands (ev): -22.6237 -22.6237 -22.6001 -22.6001 -22.5979 -22.5979 -22.5869 -22.5869 -22.5661 -22.5661 -22.5625 -22.5625 -22.5499 -22.5499 -22.5497 -22.5497 -11.6131 -11.6127 -11.6075 -11.6075 -11.6061 -11.6053 -11.5934 -11.5929 -11.5902 -11.5896 -11.5895 -11.5878 -7.4268 -7.4209 -7.4121 -7.4117 -7.4013 -7.3681 -7.3532 -7.3516 -7.2823 -7.2809 -7.2390 -7.2267 -7.2226 -7.2219 -7.1507 -7.1475 -6.7133 -6.6549 -6.6482 -6.6371 -6.5833 -6.5755 -6.5368 -6.5241 -6.5023 -6.4990 -6.4883 -6.4503 -6.4390 -6.4330 -6.4105 -6.3999 -6.3535 -6.3497 -6.3340 -6.3231 -6.3105 -6.3046 -6.2636 -6.2603 -6.2294 -6.2247 -6.2237 -6.2022 -6.1950 -6.1827 -6.1777 -6.1755 2.5011 2.5041 2.5047 2.5057 2.5565 2.5577 2.6199 2.6219 2.6953 2.6985 2.7719 2.7744 2.8012 2.8032 2.8248 2.8302 2.8363 2.8413 2.8537 2.8555 2.8675 2.8814 2.8957 2.9006 2.9046 2.9056 2.9093 2.9158 2.9315 2.9316 2.9461 2.9476 2.9571 2.9589 2.9697 2.9754 7.1433 7.1439 8.0954 8.0963 8.1799 8.1847 8.5450 8.5468 8.7291 8.7312 8.8180 8.8190 8.8832 8.8950 8.9419 8.9420 8.9861 8.9971 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 0.9999 0.9999 0.9999 0.9998 0.9995 0.9994 0.9986 0.9960 0.9888 0.9839 0.9785 0.9770 0.9699 0.9523 0.8636 0.8621 0.6838 0.6599 0.4906 0.4582 0.2764 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 14797 PWs) bands (ev): -22.6410 -22.6410 -22.5918 -22.5917 -22.5842 -22.5842 -22.5804 -22.5804 -22.5701 -22.5701 -22.5615 -22.5615 -22.5539 -22.5539 -22.5538 -22.5538 -11.6150 -11.6138 -11.6123 -11.6111 -11.6069 -11.6067 -11.5974 -11.5962 -11.5942 -11.5930 -11.5785 -11.5785 -7.4141 -7.4067 -7.3927 -7.3888 -7.3763 -7.3516 -7.3409 -7.3320 -7.3145 -7.2983 -7.2853 -7.2741 -7.2605 -7.2544 -7.0998 -7.0980 -6.6553 -6.6327 -6.6261 -6.6210 -6.6043 -6.5553 -6.5518 -6.5392 -6.5236 -6.5219 -6.4754 -6.4496 -6.4429 -6.4318 -6.4256 -6.4074 -6.3696 -6.3604 -6.3567 -6.3395 -6.2868 -6.2842 -6.2690 -6.2617 -6.2496 -6.2475 -6.2228 -6.2189 -6.1782 -6.1753 -6.1727 -6.1727 2.4786 2.4818 2.4931 2.4932 2.5723 2.5765 2.6442 2.6486 2.7588 2.7588 2.7672 2.7759 2.7901 2.7917 2.8171 2.8198 2.8306 2.8316 2.8353 2.8367 2.8782 2.8788 2.8890 2.8935 2.9164 2.9185 2.9227 2.9254 2.9341 2.9376 2.9406 2.9427 2.9840 2.9843 3.0047 3.0048 6.3927 6.3930 8.3856 8.3918 8.5680 8.5687 8.5718 8.5728 8.7022 8.7100 8.7581 8.7631 8.7991 8.8017 8.9591 8.9591 9.0941 9.0966 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 0.9999 0.9999 0.9999 0.9999 0.9968 0.9967 0.9931 0.9904 0.9505 0.9424 0.9235 0.9080 0.8392 0.8013 0.7635 0.7353 0.1179 0.1150 0.0282 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.4593 ( 14748 PWs) bands (ev): -22.6237 -22.6237 -22.6001 -22.6001 -22.5979 -22.5979 -22.5869 -22.5869 -22.5661 -22.5661 -22.5625 -22.5625 -22.5499 -22.5499 -22.5497 -22.5497 -11.6131 -11.6127 -11.6075 -11.6075 -11.6061 -11.6053 -11.5934 -11.5929 -11.5902 -11.5896 -11.5895 -11.5878 -7.4268 -7.4209 -7.4121 -7.4117 -7.4013 -7.3681 -7.3532 -7.3516 -7.2823 -7.2809 -7.2390 -7.2267 -7.2226 -7.2219 -7.1507 -7.1475 -6.7133 -6.6549 -6.6482 -6.6371 -6.5833 -6.5755 -6.5368 -6.5241 -6.5023 -6.4990 -6.4883 -6.4503 -6.4390 -6.4330 -6.4105 -6.3999 -6.3535 -6.3497 -6.3340 -6.3231 -6.3105 -6.3046 -6.2636 -6.2603 -6.2294 -6.2247 -6.2237 -6.2022 -6.1950 -6.1827 -6.1777 -6.1755 2.5011 2.5041 2.5047 2.5057 2.5565 2.5577 2.6199 2.6219 2.6953 2.6985 2.7719 2.7744 2.8012 2.8031 2.8248 2.8302 2.8363 2.8413 2.8537 2.8555 2.8675 2.8814 2.8957 2.9006 2.9046 2.9056 2.9093 2.9158 2.9315 2.9316 2.9461 2.9476 2.9571 2.9588 2.9697 2.9754 7.1433 7.1439 8.0954 8.0963 8.1799 8.1847 8.5450 8.5468 8.7291 8.7312 8.8180 8.8190 8.8832 8.8950 8.9419 8.9420 8.9861 8.9971 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 0.9999 0.9999 0.9999 0.9998 0.9995 0.9994 0.9986 0.9960 0.9888 0.9839 0.9786 0.9770 0.9699 0.9523 0.8636 0.8621 0.6838 0.6599 0.4907 0.4583 0.2764 0.2004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.3062 ( 14748 PWs) bands (ev): -22.6237 -22.6237 -22.6001 -22.6001 -22.5979 -22.5979 -22.5869 -22.5869 -22.5661 -22.5661 -22.5625 -22.5625 -22.5499 -22.5499 -22.5497 -22.5497 -11.6131 -11.6127 -11.6075 -11.6075 -11.6061 -11.6053 -11.5934 -11.5929 -11.5902 -11.5896 -11.5895 -11.5878 -7.4268 -7.4209 -7.4121 -7.4117 -7.4013 -7.3681 -7.3532 -7.3516 -7.2823 -7.2809 -7.2390 -7.2267 -7.2226 -7.2219 -7.1507 -7.1475 -6.7133 -6.6549 -6.6482 -6.6371 -6.5833 -6.5755 -6.5368 -6.5241 -6.5023 -6.4990 -6.4883 -6.4503 -6.4390 -6.4330 -6.4105 -6.3999 -6.3535 -6.3497 -6.3340 -6.3231 -6.3105 -6.3046 -6.2636 -6.2603 -6.2294 -6.2247 -6.2237 -6.2022 -6.1950 -6.1827 -6.1777 -6.1755 2.5011 2.5041 2.5047 2.5057 2.5565 2.5577 2.6199 2.6219 2.6953 2.6985 2.7719 2.7744 2.8012 2.8032 2.8248 2.8302 2.8363 2.8413 2.8537 2.8555 2.8675 2.8814 2.8957 2.9006 2.9046 2.9056 2.9093 2.9158 2.9315 2.9316 2.9461 2.9476 2.9571 2.9589 2.9697 2.9754 7.1433 7.1439 8.0954 8.0963 8.1799 8.1847 8.5450 8.5468 8.7291 8.7312 8.8180 8.8190 8.8832 8.8950 8.9419 8.9420 8.9861 8.9971 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 0.9999 0.9999 0.9999 0.9998 0.9995 0.9994 0.9986 0.9960 0.9888 0.9839 0.9785 0.9770 0.9699 0.9523 0.8636 0.8621 0.6837 0.6599 0.4907 0.4582 0.2764 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536 0.6124 ( 14732 PWs) bands (ev): -22.6044 -22.6044 -22.6044 -22.6044 -22.6044 -22.6044 -22.6044 -22.6044 -22.5548 -22.5548 -22.5548 -22.5548 -22.5548 -22.5548 -22.5548 -22.5548 -11.6060 -11.6060 -11.6060 -11.6060 -11.6060 -11.6040 -11.6040 -11.6040 -11.5876 -11.5876 -11.5876 -11.5850 -7.4340 -7.4340 -7.4340 -7.4210 -7.4210 -7.3816 -7.3816 -7.3816 -7.2272 -7.2272 -7.2272 -7.2050 -7.2050 -7.2050 -7.1949 -7.1949 -6.7623 -6.6773 -6.6773 -6.6773 -6.5567 -6.5484 -6.5484 -6.5484 -6.4915 -6.4915 -6.4915 -6.4462 -6.4462 -6.4462 -6.4108 -6.4108 -6.3115 -6.3115 -6.3052 -6.3052 -6.3052 -6.2811 -6.2811 -6.2811 -6.2094 -6.2034 -6.2034 -6.2034 -6.1743 -6.1743 -6.1743 -6.1691 2.5075 2.5075 2.5098 2.5098 2.5098 2.5099 2.5099 2.5099 2.8079 2.8079 2.8079 2.8124 2.8124 2.8149 2.8149 2.8149 2.8503 2.8521 2.8521 2.8521 2.8758 2.8758 2.8896 2.8896 2.8896 2.8964 2.8964 2.8964 2.9212 2.9212 2.9212 2.9385 2.9385 2.9385 2.9420 2.9514 7.9932 7.9932 7.9932 7.9947 7.9947 8.0016 8.0016 8.0016 8.8956 8.8957 8.9025 8.9138 8.9143 8.9144 8.9562 8.9567 8.9580 8.9783 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 0.9996 0.9995 0.9995 0.9995 0.9974 0.9974 0.9928 0.9928 0.9928 0.9881 0.9881 0.9881 0.9310 0.9310 0.9310 0.7901 0.7901 0.7901 0.7453 0.5935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3536-0.0000 ( 14787 PWs) bands (ev): -22.6319 -22.6319 -22.5921 -22.5921 -22.5850 -22.5850 -22.5850 -22.5850 -22.5803 -22.5803 -22.5659 -22.5659 -22.5483 -22.5483 -22.5483 -22.5483 -11.6169 -11.6169 -11.6046 -11.6046 -11.6040 -11.6040 -11.5963 -11.5963 -11.5939 -11.5939 -11.5850 -11.5850 -7.4024 -7.4024 -7.3971 -7.3971 -7.3791 -7.3791 -7.3015 -7.3015 -7.2883 -7.2883 -7.2781 -7.2781 -7.2582 -7.2582 -7.1249 -7.1249 -6.6289 -6.6289 -6.6090 -6.6090 -6.5962 -6.5962 -6.5368 -6.5368 -6.4995 -6.4995 -6.4639 -6.4639 -6.4333 -6.4333 -6.4093 -6.4093 -6.3973 -6.3973 -6.3442 -6.3442 -6.3057 -6.3057 -6.2570 -6.2570 -6.2451 -6.2451 -6.2199 -6.2199 -6.2102 -6.2102 -6.1876 -6.1876 2.5062 2.5062 2.5071 2.5071 2.6204 2.6204 2.6247 2.6247 2.7435 2.7435 2.7764 2.7764 2.7888 2.7888 2.8247 2.8247 2.8303 2.8303 2.8322 2.8322 2.8552 2.8552 2.8802 2.8802 2.9151 2.9151 2.9245 2.9245 2.9401 2.9401 2.9438 2.9438 2.9764 2.9764 2.9922 2.9922 6.7678 6.7678 8.2968 8.2968 8.5114 8.5114 8.5176 8.5176 8.5847 8.5847 8.7517 8.7517 8.7581 8.7581 9.1082 9.1082 9.1159 9.1160 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9994 0.9994 0.9964 0.9964 0.9546 0.9546 0.9134 0.9134 0.7706 0.7705 0.7193 0.7192 0.1889 0.1889 0.0679 0.0679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.1531 ( 14748 PWs) bands (ev): -22.6237 -22.6237 -22.6001 -22.6001 -22.5979 -22.5979 -22.5869 -22.5869 -22.5661 -22.5661 -22.5625 -22.5625 -22.5499 -22.5499 -22.5497 -22.5497 -11.6131 -11.6127 -11.6075 -11.6075 -11.6061 -11.6053 -11.5934 -11.5929 -11.5902 -11.5896 -11.5895 -11.5878 -7.4268 -7.4209 -7.4121 -7.4117 -7.4013 -7.3681 -7.3532 -7.3516 -7.2823 -7.2809 -7.2390 -7.2267 -7.2226 -7.2219 -7.1507 -7.1475 -6.7133 -6.6549 -6.6482 -6.6371 -6.5833 -6.5755 -6.5368 -6.5241 -6.5023 -6.4990 -6.4883 -6.4503 -6.4390 -6.4330 -6.4105 -6.3999 -6.3535 -6.3497 -6.3340 -6.3231 -6.3105 -6.3046 -6.2636 -6.2603 -6.2294 -6.2247 -6.2237 -6.2022 -6.1950 -6.1827 -6.1777 -6.1755 2.5011 2.5041 2.5047 2.5057 2.5565 2.5577 2.6199 2.6219 2.6953 2.6985 2.7719 2.7744 2.8012 2.8032 2.8248 2.8302 2.8363 2.8413 2.8537 2.8555 2.8675 2.8814 2.8957 2.9006 2.9046 2.9056 2.9093 2.9158 2.9315 2.9316 2.9461 2.9476 2.9571 2.9589 2.9697 2.9754 7.1433 7.1439 8.0954 8.0963 8.1799 8.1847 8.5450 8.5468 8.7291 8.7312 8.8180 8.8190 8.8832 8.8950 8.9419 8.9420 8.9861 8.9971 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 0.9999 0.9999 0.9999 0.9998 0.9995 0.9994 0.9986 0.9960 0.9888 0.9839 0.9785 0.9770 0.9699 0.9523 0.8636 0.8621 0.6838 0.6599 0.4907 0.4582 0.2764 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4419-0.7655 ( 14766 PWs) bands (ev): -22.6094 -22.6094 -22.6094 -22.6094 -22.5899 -22.5899 -22.5899 -22.5899 -22.5745 -22.5745 -22.5745 -22.5745 -22.5446 -22.5446 -22.5446 -22.5446 -11.6097 -11.6097 -11.6080 -11.6080 -11.5989 -11.5989 -11.5984 -11.5984 -11.5932 -11.5932 -11.5917 -11.5917 -7.4101 -7.4101 -7.4005 -7.4005 -7.3477 -7.3477 -7.3257 -7.3257 -7.2821 -7.2821 -7.2580 -7.2580 -7.2020 -7.2020 -7.1894 -7.1894 -6.6356 -6.6356 -6.6031 -6.6031 -6.5657 -6.5657 -6.5245 -6.5245 -6.4926 -6.4926 -6.4730 -6.4730 -6.4485 -6.4485 -6.3876 -6.3876 -6.3721 -6.3721 -6.3503 -6.3503 -6.3263 -6.3263 -6.3033 -6.3033 -6.2394 -6.2394 -6.2267 -6.2267 -6.2170 -6.2170 -6.2075 -6.2075 2.5666 2.5666 2.5705 2.5705 2.5814 2.5814 2.5848 2.5848 2.7211 2.7211 2.7280 2.7280 2.8127 2.8127 2.8179 2.8179 2.8590 2.8590 2.8628 2.8628 2.8778 2.8778 2.8825 2.8825 2.9080 2.9080 2.9164 2.9164 2.9324 2.9324 2.9402 2.9402 2.9593 2.9594 2.9678 2.9678 7.6538 7.6538 7.6561 7.6561 8.3443 8.3443 8.3512 8.3512 8.7086 8.7086 8.7255 8.7255 8.8389 8.8390 8.8444 8.8445 9.1077 9.1135 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 0.9992 0.9992 0.9990 0.9990 0.9970 0.9969 0.9957 0.9957 0.9727 0.9727 0.9505 0.9505 0.8556 0.8556 0.7691 0.7690 0.4493 0.4491 0.3050 0.3050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.0000 ( 14797 PWs) bands (ev): -22.6410 -22.6410 -22.5917 -22.5917 -22.5842 -22.5842 -22.5804 -22.5804 -22.5701 -22.5701 -22.5615 -22.5615 -22.5539 -22.5539 -22.5538 -22.5538 -11.6150 -11.6138 -11.6123 -11.6111 -11.6069 -11.6067 -11.5974 -11.5962 -11.5942 -11.5930 -11.5785 -11.5785 -7.4141 -7.4067 -7.3927 -7.3888 -7.3763 -7.3516 -7.3409 -7.3320 -7.3145 -7.2983 -7.2853 -7.2741 -7.2605 -7.2544 -7.0998 -7.0980 -6.6553 -6.6327 -6.6261 -6.6210 -6.6042 -6.5553 -6.5518 -6.5392 -6.5236 -6.5219 -6.4754 -6.4496 -6.4429 -6.4318 -6.4256 -6.4074 -6.3696 -6.3604 -6.3567 -6.3395 -6.2868 -6.2842 -6.2690 -6.2617 -6.2496 -6.2475 -6.2228 -6.2189 -6.1782 -6.1753 -6.1727 -6.1727 2.4786 2.4818 2.4931 2.4932 2.5723 2.5765 2.6442 2.6486 2.7588 2.7588 2.7672 2.7759 2.7901 2.7917 2.8171 2.8198 2.8306 2.8316 2.8353 2.8367 2.8782 2.8788 2.8890 2.8935 2.9164 2.9185 2.9227 2.9254 2.9341 2.9376 2.9406 2.9427 2.9840 2.9843 3.0047 3.0048 6.3927 6.3930 8.3856 8.3918 8.5680 8.5687 8.5718 8.5728 8.7023 8.7100 8.7581 8.7631 8.7991 8.8017 8.9591 8.9591 9.0941 9.0965 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 0.9999 0.9999 0.9999 0.9999 0.9968 0.9967 0.9931 0.9904 0.9505 0.9424 0.9234 0.9080 0.8392 0.8013 0.7635 0.7353 0.1179 0.1150 0.0282 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1768 0.3062 ( 14787 PWs) bands (ev): -22.6319 -22.6319 -22.5921 -22.5921 -22.5850 -22.5850 -22.5850 -22.5850 -22.5803 -22.5803 -22.5659 -22.5659 -22.5483 -22.5483 -22.5483 -22.5483 -11.6169 -11.6169 -11.6046 -11.6046 -11.6041 -11.6040 -11.5963 -11.5963 -11.5939 -11.5939 -11.5850 -11.5850 -7.4024 -7.4024 -7.3971 -7.3971 -7.3791 -7.3791 -7.3015 -7.3015 -7.2883 -7.2883 -7.2781 -7.2781 -7.2582 -7.2582 -7.1249 -7.1249 -6.6289 -6.6289 -6.6090 -6.6090 -6.5962 -6.5962 -6.5368 -6.5368 -6.4995 -6.4995 -6.4639 -6.4639 -6.4333 -6.4333 -6.4093 -6.4093 -6.3973 -6.3973 -6.3442 -6.3442 -6.3057 -6.3057 -6.2570 -6.2570 -6.2451 -6.2451 -6.2199 -6.2199 -6.2102 -6.2102 -6.1876 -6.1876 2.5062 2.5062 2.5071 2.5071 2.6204 2.6204 2.6247 2.6247 2.7435 2.7435 2.7764 2.7764 2.7888 2.7888 2.8247 2.8247 2.8303 2.8303 2.8322 2.8322 2.8552 2.8552 2.8802 2.8802 2.9151 2.9151 2.9245 2.9245 2.9401 2.9401 2.9438 2.9438 2.9764 2.9764 2.9922 2.9922 6.7678 6.7678 8.2968 8.2968 8.5114 8.5114 8.5176 8.5176 8.5847 8.5847 8.7517 8.7517 8.7581 8.7581 9.1082 9.1084 9.1159 9.1162 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 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-6.2247 -6.2237 -6.2022 -6.1950 -6.1827 -6.1777 -6.1755 2.5011 2.5041 2.5047 2.5057 2.5565 2.5577 2.6199 2.6219 2.6953 2.6985 2.7719 2.7744 2.8012 2.8032 2.8248 2.8302 2.8363 2.8413 2.8537 2.8555 2.8675 2.8814 2.8957 2.9006 2.9046 2.9056 2.9093 2.9158 2.9315 2.9316 2.9461 2.9476 2.9571 2.9589 2.9697 2.9754 7.1433 7.1439 8.0954 8.0963 8.1799 8.1847 8.5450 8.5468 8.7291 8.7312 8.8180 8.8190 8.8832 8.8950 8.9419 8.9420 8.9861 8.9971 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 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-6.2394 -6.2267 -6.2267 -6.2170 -6.2170 -6.2075 -6.2075 2.5666 2.5666 2.5705 2.5705 2.5814 2.5814 2.5848 2.5848 2.7211 2.7211 2.7280 2.7280 2.8127 2.8127 2.8179 2.8179 2.8590 2.8590 2.8628 2.8628 2.8778 2.8778 2.8825 2.8825 2.9080 2.9080 2.9164 2.9164 2.9324 2.9324 2.9402 2.9402 2.9593 2.9594 2.9678 2.9678 7.6538 7.6538 7.6561 7.6561 8.3443 8.3443 8.3512 8.3512 8.7086 8.7086 8.7255 8.7255 8.8389 8.8389 8.8444 8.8445 9.1075 9.1167 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 0.9992 0.9992 0.9990 0.9990 0.9970 0.9970 0.9957 0.9957 0.9727 0.9727 0.9505 0.9505 0.8556 0.8556 0.7690 0.7690 0.4493 0.4491 0.3050 0.3049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.6124 ( 14832 PWs) bands (ev): -22.6164 -22.6164 -22.6164 -22.6164 -22.5871 -22.5871 -22.5871 -22.5871 -22.5653 -22.5653 -22.5653 -22.5653 -22.5497 -22.5497 -22.5497 -22.5497 -11.6133 -11.6133 -11.6114 -11.6114 -11.5972 -11.5972 -11.5967 -11.5967 -11.5905 -11.5905 -11.5887 -11.5887 -7.4239 -7.4239 -7.4231 -7.4231 -7.3686 -7.3686 -7.3466 -7.3466 -7.2961 -7.2961 -7.2563 -7.2563 -7.1763 -7.1763 -7.1678 -7.1678 -6.6745 -6.6745 -6.6496 -6.6496 -6.5810 -6.5810 -6.5391 -6.5391 -6.4995 -6.4995 -6.4730 -6.4730 -6.4123 -6.4123 -6.4084 -6.4084 -6.3601 -6.3601 -6.3514 -6.3514 -6.2807 -6.2807 -6.2744 -6.2744 -6.2241 -6.2241 -6.2096 -6.2096 -6.1836 -6.1836 -6.1815 -6.1815 2.5069 2.5069 2.5123 2.5123 2.5847 2.5847 2.5857 2.5857 2.7362 2.7362 2.7482 2.7482 2.7823 2.7823 2.7878 2.7878 2.8506 2.8506 2.8512 2.8512 2.8763 2.8763 2.8782 2.8782 2.9196 2.9196 2.9258 2.9258 2.9440 2.9440 2.9448 2.9448 2.9689 2.9689 2.9738 2.9738 7.4414 7.4414 7.4430 7.4430 8.5525 8.5525 8.5564 8.5564 8.7207 8.7208 8.7230 8.7230 8.8906 8.8906 8.9020 8.9020 9.3341 9.3382 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 0.9996 0.9996 0.9996 0.9996 0.9973 0.9973 0.9968 0.9968 0.9382 0.9382 0.9059 0.9059 0.7156 0.7156 0.7043 0.7043 0.2878 0.2878 0.2205 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 14766 PWs) bands (ev): -22.6094 -22.6094 -22.6094 -22.6094 -22.5899 -22.5899 -22.5899 -22.5899 -22.5745 -22.5745 -22.5745 -22.5745 -22.5446 -22.5446 -22.5446 -22.5446 -11.6097 -11.6097 -11.6080 -11.6080 -11.5989 -11.5989 -11.5984 -11.5984 -11.5932 -11.5932 -11.5917 -11.5917 -7.4101 -7.4101 -7.4005 -7.4005 -7.3477 -7.3477 -7.3257 -7.3257 -7.2821 -7.2821 -7.2580 -7.2580 -7.2020 -7.2020 -7.1894 -7.1894 -6.6356 -6.6356 -6.6031 -6.6031 -6.5657 -6.5657 -6.5245 -6.5245 -6.4926 -6.4926 -6.4730 -6.4730 -6.4485 -6.4485 -6.3876 -6.3876 -6.3721 -6.3721 -6.3503 -6.3503 -6.3263 -6.3263 -6.3033 -6.3033 -6.2394 -6.2394 -6.2267 -6.2267 -6.2170 -6.2170 -6.2075 -6.2075 2.5666 2.5666 2.5705 2.5705 2.5814 2.5814 2.5848 2.5848 2.7211 2.7211 2.7280 2.7280 2.8127 2.8127 2.8179 2.8179 2.8590 2.8590 2.8628 2.8628 2.8778 2.8778 2.8825 2.8825 2.9080 2.9080 2.9164 2.9164 2.9324 2.9324 2.9402 2.9402 2.9593 2.9593 2.9678 2.9678 7.6538 7.6538 7.6561 7.6561 8.3443 8.3443 8.3512 8.3512 8.7086 8.7086 8.7255 8.7255 8.8389 8.8390 8.8444 8.8444 9.1068 9.1069 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 0.9992 0.9992 0.9990 0.9990 0.9970 0.9970 0.9957 0.9957 0.9727 0.9727 0.9505 0.9505 0.8556 0.8556 0.7690 0.7690 0.4492 0.4492 0.3050 0.3050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-1.2247 ( 14652 PWs) bands (ev): -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5925 -22.5409 -22.5409 -22.5409 -22.5409 -11.6022 -11.6022 -11.6022 -11.6022 -11.5994 -11.5994 -11.5994 -11.5994 -11.5994 -11.5994 -11.5994 -11.5994 -7.3921 -7.3921 -7.3921 -7.3921 -7.2742 -7.2742 -7.2742 -7.2742 -7.2742 -7.2742 -7.2742 -7.2742 -7.2459 -7.2459 -7.2459 -7.2459 -6.5455 -6.5455 -6.5455 -6.5455 -6.5455 -6.5455 -6.5455 -6.5455 -6.4927 -6.4927 -6.4927 -6.4927 -6.4032 -6.4032 -6.4032 -6.4032 -6.4032 -6.4032 -6.4032 -6.4032 -6.3235 -6.3235 -6.3235 -6.3235 -6.2538 -6.2538 -6.2538 -6.2538 -6.2538 -6.2538 -6.2538 -6.2538 2.6411 2.6411 2.6411 2.6411 2.6486 2.6486 2.6486 2.6486 2.6486 2.6486 2.6486 2.6486 2.8234 2.8234 2.8234 2.8234 2.8234 2.8234 2.8234 2.8234 2.8729 2.8729 2.8729 2.8729 2.9457 2.9457 2.9457 2.9457 2.9487 2.9487 2.9487 2.9487 2.9487 2.9487 2.9487 2.9487 8.1863 8.1863 8.1863 8.1863 8.2018 8.2018 8.2018 8.2018 8.2018 8.2018 8.2018 8.2018 9.0502 9.0503 9.0567 9.0568 9.0569 9.0569 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9979 0.9979 0.9979 0.9979 0.6895 0.6895 0.6894 0.6894 0.6408 0.6408 0.6408 0.6408 0.6407 0.6407 0.6407 0.6407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9566 ev ! total energy = -667.78850782 Ry Harris-Foulkes estimate = -667.78850782 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.04960590 Ry hartree contribution = 135.06243250 Ry xc contribution = -198.83850227 Ry ewald contribution = -419.95783081 Ry smearing contrib. (-TS) = -0.00500135 Ry convergence has been achieved in 27 iterations Writing output data file Rb4O3.save init_run : 15.36s CPU 8.63s WALL ( 1 calls) electrons : 675.68s CPU 427.40s WALL ( 1 calls) Called by init_run: wfcinit : 13.88s CPU 7.57s WALL ( 1 calls) potinit : 0.25s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 523.12s CPU 345.66s WALL ( 27 calls) sum_band : 137.27s CPU 73.21s WALL ( 27 calls) v_of_rho : 0.94s CPU 0.48s WALL ( 28 calls) v_h : 0.10s CPU 0.04s WALL ( 28 calls) v_xc : 0.85s CPU 0.43s WALL ( 28 calls) newd : 13.35s CPU 7.51s WALL ( 28 calls) mix_rho : 0.78s CPU 0.41s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.79s CPU 0.88s WALL ( 1320 calls) cegterg : 498.07s CPU 332.74s WALL ( 648 calls) Called by sum_band: sum_band:bec : 21.64s CPU 11.03s WALL ( 648 calls) addusdens : 3.52s CPU 2.39s WALL ( 27 calls) Called by *egterg: h_psi : 367.09s CPU 228.36s WALL ( 2124 calls) s_psi : 31.06s CPU 20.13s WALL ( 2124 calls) g_psi : 0.46s CPU 0.28s WALL ( 1452 calls) cdiaghg : 63.50s CPU 55.41s WALL ( 2100 calls) cegterg:over : 11.05s CPU 10.91s WALL ( 1452 calls) cegterg:upda : 13.14s CPU 8.70s WALL ( 1452 calls) cegterg:last : 3.94s CPU 4.01s WALL ( 648 calls) cdiaghg:chol : 2.56s CPU 2.45s WALL ( 2100 calls) cdiaghg:inve : 1.47s CPU 1.61s WALL ( 2100 calls) cdiaghg:para : 4.16s CPU 3.59s WALL ( 4200 calls) Called by h_psi: h_psi:vloc : 299.73s CPU 185.09s WALL ( 2124 calls) h_psi:vnl : 66.18s CPU 42.65s WALL ( 2124 calls) add_vuspsi : 35.94s CPU 22.87s WALL ( 2124 calls) General routines calbec : 49.58s CPU 29.64s WALL ( 2772 calls) fft : 2.51s CPU 1.35s WALL ( 852 calls) ffts : 0.27s CPU 0.15s WALL ( 220 calls) fftw : 361.88s CPU 216.91s WALL ( 915068 calls) interpolate : 0.90s CPU 0.46s WALL ( 220 calls) Parallel routines fft_scatter : 235.42s CPU 144.59s WALL ( 916140 calls) PWSCF : 11m40.85s CPU 7m44.33s WALL This run was terminated on: 17:21: 0 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=