Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:50: 1 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 116 67 18 6140 2694 390 Max 117 68 19 6145 2728 395 Sum 4205 2441 669 221153 97721 14119 bravais-lattice index = 14 lattice parameter (alat) = 13.6520 a.u. unit-cell volume = 2244.3034 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.652046 celldm(2)= 1.000000 celldm(3)= 1.010264 celldm(4)= 0.039852 celldm(5)= 0.039852 celldm(6)= 0.485901 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.485901 0.874014 0.000000 ) a(3) = ( 0.040261 0.023682 1.009183 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.555942 -0.026849 ) b(2) = ( 0.000000 1.144147 -0.026849 ) b(3) = ( 0.000000 0.000000 0.990900 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3303001), wk = 0.0740741 k( 3) = ( 0.0000000 0.3813822 -0.0089496), wk = 0.0740741 k( 4) = ( 0.0000000 0.3813822 0.3213506), wk = 0.0740741 k( 5) = ( 0.0000000 0.3813822 -0.3392497), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1853140 -0.0089496), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1853140 0.3213506), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1853140 -0.3392497), wk = 0.0740741 k( 9) = ( 0.3333333 0.1960682 -0.0178991), wk = 0.0740741 k( 10) = ( 0.3333333 0.1960682 0.3124010), wk = 0.0740741 k( 11) = ( 0.3333333 0.1960682 -0.3481992), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5666962 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5666962 0.3303001), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5666962 -0.3303001), wk = 0.0740741 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 = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 221153 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 97721 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 696, 172) NL pseudopotentials 2.49 Mb ( 348, 468) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6144) G-vector shells 0.05 Mb ( 6058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.31 Mb ( 696, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.46 Mb ( 468, 2, 172) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.92453, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 35.7 secs total energy = -770.75536027 Ry Harris-Foulkes estimate = -774.48634993 Ry estimated scf accuracy < 5.07236948 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 4.2 total cpu time spent up to now is 58.7 secs total energy = -771.69470190 Ry Harris-Foulkes estimate = -774.77962496 Ry estimated scf accuracy < 6.50973154 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 74.3 secs total energy = -772.67912665 Ry Harris-Foulkes estimate = -772.77408666 Ry estimated scf accuracy < 0.24069767 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 7.2 total cpu time spent up to now is 107.7 secs total energy = -773.08914970 Ry Harris-Foulkes estimate = -773.13854590 Ry estimated scf accuracy < 0.11804073 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 1.2 total cpu time spent up to now is 119.9 secs total energy = -773.08973979 Ry Harris-Foulkes estimate = -773.09788220 Ry estimated scf accuracy < 0.01859621 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 5.3 total cpu time spent up to now is 148.9 secs total energy = -773.10603156 Ry Harris-Foulkes estimate = -773.10932825 Ry estimated scf accuracy < 0.00966703 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 160.7 secs total energy = -773.10522707 Ry Harris-Foulkes estimate = -773.10646217 Ry estimated scf accuracy < 0.00292792 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 5.2 total cpu time spent up to now is 183.2 secs total energy = -773.10659289 Ry Harris-Foulkes estimate = -773.10671317 Ry estimated scf accuracy < 0.00030172 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.1 total cpu time spent up to now is 195.7 secs total energy = -773.10658494 Ry Harris-Foulkes estimate = -773.10661409 Ry estimated scf accuracy < 0.00006440 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-08, avg # of iterations = 4.0 total cpu time spent up to now is 218.2 secs total energy = -773.10662504 Ry Harris-Foulkes estimate = -773.10663618 Ry estimated scf accuracy < 0.00001864 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.1 total cpu time spent up to now is 235.2 secs total energy = -773.10663028 Ry Harris-Foulkes estimate = -773.10663078 Ry estimated scf accuracy < 0.00000140 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 252.4 secs total energy = -773.10663056 Ry Harris-Foulkes estimate = -773.10663072 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 268.3 secs total energy = -773.10663064 Ry Harris-Foulkes estimate = -773.10663065 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 286.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12201 PWs) bands (ev): -24.3682 -24.3682 -24.3476 -24.3476 -24.3371 -24.3371 -24.3319 -24.3319 -20.8570 -20.8570 -20.8176 -20.8176 -20.0366 -20.0366 -20.0303 -20.0303 -16.6207 -16.6207 -16.6144 -16.6144 -16.3851 -16.3851 -16.3771 -16.3771 -16.3316 -16.3316 -16.3128 -16.3128 -16.2080 -16.2080 -16.1828 -16.1828 -16.0766 -16.0766 -16.0694 -16.0694 -8.1892 -8.1892 -8.1273 -8.1273 -8.0800 -8.0800 -8.0398 -8.0398 -8.0179 -8.0179 -7.9337 -7.9337 -7.8402 -7.8402 -7.8324 -7.8324 -7.8297 -7.8297 -7.7882 -7.7882 -7.7524 -7.7524 -7.7316 -7.7316 -7.6649 -7.6649 -7.6501 -7.6501 -4.9386 -4.9386 -4.6167 -4.6167 -3.8855 -3.8855 -3.8387 -3.8387 -3.1159 -3.1159 -3.1066 -3.1066 -3.0991 -3.0991 -2.8462 -2.8462 -2.5296 -2.5296 -2.4493 -2.4493 -2.4220 -2.4220 -2.4059 -2.4059 -1.9634 -1.9634 -1.9445 -1.9445 -0.7063 -0.7063 -0.6134 -0.6134 -0.4155 -0.4155 -0.3961 -0.3961 0.0183 0.0183 0.0686 0.0686 0.0731 0.0731 0.1165 0.1165 0.2636 0.2636 0.3646 0.3646 0.4175 0.4175 0.4971 0.4971 0.5543 0.5543 0.7661 0.7661 1.5054 1.5054 1.5160 1.5160 1.5290 1.5290 1.5325 1.5325 1.5838 1.5838 1.8406 1.8406 2.0499 2.0499 2.0958 2.0958 2.5301 2.5301 2.5350 2.5350 2.5988 2.5988 2.6387 2.6387 8.4343 8.4343 9.8054 9.8054 10.2963 10.2963 10.9114 10.9114 10.9908 10.9908 11.2207 11.2207 11.3675 11.3675 11.3992 11.3992 11.4705 11.4705 11.5481 11.5481 11.6986 11.6986 11.7074 11.7074 11.7339 11.7339 12.0889 12.0890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3303 ( 12177 PWs) bands (ev): -24.3638 -24.3638 -24.3540 -24.3540 -24.3343 -24.3343 -24.3323 -24.3323 -20.8485 -20.8485 -20.8288 -20.8288 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2.5189 2.6246 2.6246 2.6475 2.6475 8.9175 8.9175 9.7056 9.7056 10.2640 10.2640 10.4978 10.4978 11.0477 11.0477 11.0555 11.0555 11.2982 11.2982 11.4202 11.4202 11.5540 11.5540 11.5843 11.5843 11.6929 11.6929 11.7255 11.7255 11.9288 11.9288 11.9642 11.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3814-0.0089 ( 12183 PWs) bands (ev): -24.3635 -24.3635 -24.3531 -24.3531 -24.3351 -24.3351 -24.3323 -24.3323 -20.8560 -20.8560 -20.8196 -20.8196 -20.0415 -20.0415 -20.0317 -20.0317 -16.6246 -16.6246 -16.6083 -16.6083 -16.3887 -16.3887 -16.3812 -16.3812 -16.3214 -16.3214 -16.3048 -16.3048 -16.1977 -16.1977 -16.1855 -16.1855 -16.0755 -16.0755 -16.0709 -16.0709 -8.2173 -8.2173 -8.1783 -8.1783 -8.1049 -8.1049 -8.0489 -8.0489 -8.0045 -8.0045 -7.9680 -7.9680 -7.8491 -7.8491 -7.8352 -7.8352 -7.8030 -7.8030 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3814 0.3214 ( 12216 PWs) bands (ev): -24.3631 -24.3631 -24.3510 -24.3510 -24.3390 -24.3390 -24.3306 -24.3306 -20.8504 -20.8504 -20.8273 -20.8273 -20.0437 -20.0437 -20.0308 -20.0308 -16.6225 -16.6225 -16.6113 -16.6113 -16.3927 -16.3927 -16.3814 -16.3814 -16.3213 -16.3213 -16.3057 -16.3057 -16.1922 -16.1922 -16.1821 -16.1821 -16.0714 -16.0714 -16.0671 -16.0671 -8.2919 -8.2919 -8.2372 -8.2372 -8.1233 -8.1233 -8.0471 -8.0471 -7.9862 -7.9862 -7.9476 -7.9476 -7.8552 -7.8552 -7.8174 -7.8174 -7.7962 -7.7962 -7.7740 -7.7740 -7.7582 -7.7582 -7.7257 -7.7257 -7.6711 -7.6711 -7.6271 -7.6271 -4.6355 -4.6355 -4.5847 -4.5847 -3.8671 -3.8671 -3.8423 -3.8423 -3.1487 -3.1487 -3.1421 -3.1421 -2.9990 -2.9990 -2.9324 -2.9324 -2.5387 -2.5387 -2.5074 -2.5074 -2.3882 -2.3882 -2.3096 -2.3096 -2.0236 -2.0236 -1.8932 -1.8932 -0.6818 -0.6818 -0.6424 -0.6424 -0.4486 -0.4486 -0.3059 -0.3059 -0.0802 -0.0802 -0.0041 -0.0041 0.0385 0.0385 0.1357 0.1357 0.2685 0.2685 0.3459 0.3459 0.3756 0.3756 0.4142 0.4142 0.4816 0.4816 0.7200 0.7200 1.4452 1.4452 1.4913 1.4913 1.5614 1.5614 1.5764 1.5764 1.6427 1.6427 1.8120 1.8120 2.1209 2.1209 2.1456 2.1456 2.4284 2.4284 2.5416 2.5416 2.6256 2.6256 2.6581 2.6581 9.2530 9.2530 9.8607 9.8607 10.3737 10.3737 10.6928 10.6928 10.8720 10.8720 11.0269 11.0269 11.1914 11.1914 11.2456 11.2456 11.5352 11.5352 11.6150 11.6150 11.7168 11.7168 11.8021 11.8021 11.9361 11.9362 11.9966 11.9966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3814-0.3392 ( 12229 PWs) bands (ev): -24.3591 -24.3591 -24.3570 -24.3570 -24.3364 -24.3364 -24.3311 -24.3311 -20.8467 -20.8467 -20.8312 -20.8312 -20.0419 -20.0419 -20.0322 -20.0322 -16.6237 -16.6237 -16.6103 -16.6103 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10.2449 10.2449 10.6644 10.6644 11.0174 11.0174 11.0613 11.0613 11.1325 11.1325 11.3339 11.3339 11.5074 11.5074 11.5520 11.5520 11.6306 11.6306 11.7284 11.7284 11.9187 11.9187 11.9290 11.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1853-0.0089 ( 12183 PWs) bands (ev): -24.3635 -24.3635 -24.3531 -24.3531 -24.3351 -24.3351 -24.3323 -24.3323 -20.8560 -20.8560 -20.8196 -20.8196 -20.0415 -20.0415 -20.0317 -20.0317 -16.6246 -16.6246 -16.6083 -16.6083 -16.3887 -16.3887 -16.3812 -16.3812 -16.3214 -16.3214 -16.3048 -16.3048 -16.1977 -16.1977 -16.1855 -16.1855 -16.0755 -16.0755 -16.0709 -16.0709 -8.2173 -8.2173 -8.1783 -8.1783 -8.1049 -8.1049 -8.0489 -8.0489 -8.0045 -8.0045 -7.9680 -7.9680 -7.8491 -7.8491 -7.8352 -7.8352 -7.8030 -7.8030 -7.7808 -7.7808 -7.7526 -7.7526 -7.7316 -7.7316 -7.6728 -7.6728 -7.6487 -7.6487 -4.7531 -4.7531 -4.5904 -4.5904 -3.9107 -3.9107 -3.8762 -3.8762 -3.1522 -3.1522 -3.1396 -3.1396 -3.0142 -3.0142 -2.8444 -2.8444 -2.5081 -2.5081 -2.4657 -2.4657 -2.3997 -2.3997 -2.3273 -2.3273 -2.0169 -2.0169 -1.9037 -1.9037 -0.7040 -0.7040 -0.6311 -0.6311 -0.4760 -0.4760 -0.3537 -0.3537 -0.0760 -0.0760 0.0766 0.0766 0.0977 0.0977 0.1635 0.1635 0.2565 0.2565 0.3242 0.3242 0.3953 0.3953 0.4902 0.4902 0.5245 0.5245 0.6724 0.6724 1.4699 1.4699 1.4783 1.4783 1.5247 1.5247 1.5313 1.5313 1.6730 1.6730 1.8238 1.8238 2.0807 2.0807 2.1182 2.1182 2.3917 2.3917 2.5969 2.5969 2.6359 2.6359 2.6446 2.6446 9.0472 9.0472 9.7817 9.7817 10.2646 10.2646 10.7199 10.7199 10.9694 10.9694 10.9980 10.9980 11.1145 11.1145 11.2507 11.2507 11.3840 11.3840 11.5004 11.5004 11.7313 11.7313 11.8423 11.8423 11.9255 11.9255 12.0633 12.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1853 0.3214 ( 12216 PWs) bands (ev): -24.3631 -24.3631 -24.3510 -24.3510 -24.3390 -24.3390 -24.3306 -24.3306 -20.8504 -20.8504 -20.8273 -20.8273 -20.0437 -20.0437 -20.0308 -20.0308 -16.6225 -16.6225 -16.6113 -16.6113 -16.3927 -16.3927 -16.3814 -16.3814 -16.3213 -16.3213 -16.3057 -16.3057 -16.1922 -16.1922 -16.1821 -16.1821 -16.0714 -16.0714 -16.0671 -16.0671 -8.2919 -8.2919 -8.2372 -8.2372 -8.1233 -8.1233 -8.0471 -8.0471 -7.9862 -7.9862 -7.9476 -7.9476 -7.8552 -7.8552 -7.8174 -7.8174 -7.7962 -7.7962 -7.7740 -7.7740 -7.7582 -7.7582 -7.7257 -7.7257 -7.6711 -7.6711 -7.6271 -7.6271 -4.6355 -4.6355 -4.5847 -4.5847 -3.8671 -3.8671 -3.8423 -3.8423 -3.1487 -3.1487 -3.1421 -3.1421 -2.9990 -2.9990 -2.9324 -2.9324 -2.5387 -2.5387 -2.5074 -2.5074 -2.3882 -2.3882 -2.3096 -2.3096 -2.0236 -2.0236 -1.8932 -1.8932 -0.6818 -0.6818 -0.6424 -0.6424 -0.4486 -0.4486 -0.3059 -0.3059 -0.0802 -0.0802 -0.0041 -0.0041 0.0385 0.0385 0.1357 0.1357 0.2685 0.2685 0.3459 0.3459 0.3756 0.3756 0.4142 0.4142 0.4816 0.4816 0.7200 0.7200 1.4452 1.4452 1.4913 1.4913 1.5614 1.5614 1.5764 1.5764 1.6427 1.6427 1.8120 1.8120 2.1209 2.1209 2.1456 2.1456 2.4284 2.4284 2.5416 2.5416 2.6256 2.6256 2.6581 2.6581 9.2530 9.2530 9.8607 9.8607 10.3737 10.3737 10.6928 10.6928 10.8720 10.8720 11.0269 11.0269 11.1914 11.1914 11.2456 11.2456 11.5352 11.5352 11.6150 11.6150 11.7168 11.7168 11.8021 11.8021 11.9361 11.9362 11.9966 11.9966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1853-0.3392 ( 12229 PWs) bands (ev): -24.3591 -24.3591 -24.3570 -24.3570 -24.3364 -24.3364 -24.3311 -24.3311 -20.8467 -20.8467 -20.8312 -20.8312 -20.0419 -20.0419 -20.0322 -20.0322 -16.6237 -16.6237 -16.6103 -16.6103 -16.3918 -16.3918 -16.3824 -16.3824 -16.3168 -16.3168 -16.3102 -16.3102 -16.1884 -16.1884 -16.1857 -16.1857 -16.0701 -16.0701 -16.0685 -16.0685 -8.2819 -8.2819 -8.2197 -8.2197 -8.0985 -8.0985 -8.0800 -8.0800 -7.9788 -7.9788 -7.9522 -7.9522 -7.8549 -7.8549 -7.8392 -7.8392 -7.7836 -7.7836 -7.7743 -7.7743 -7.7482 -7.7482 -7.7238 -7.7238 -7.6872 -7.6872 -7.6441 -7.6441 -4.6533 -4.6533 -4.5424 -4.5424 -3.8854 -3.8854 -3.8393 -3.8393 -3.1614 -3.1614 -3.1553 -3.1553 -3.0021 -3.0021 -2.9195 -2.9195 -2.5175 -2.5175 -2.4877 -2.4877 -2.3586 -2.3586 -2.3466 -2.3466 -2.0424 -2.0424 -1.8795 -1.8795 -0.6923 -0.6923 -0.6473 -0.6473 -0.4523 -0.4523 -0.3480 -0.3480 -0.1525 -0.1525 0.0631 0.0631 0.0818 0.0818 0.1997 0.1997 0.2442 0.2442 0.3097 0.3097 0.3764 0.3764 0.4663 0.4663 0.5179 0.5179 0.6423 0.6423 1.4276 1.4276 1.4805 1.4805 1.5599 1.5599 1.5798 1.5798 1.7100 1.7100 1.7650 1.7650 2.1193 2.1193 2.1402 2.1402 2.4329 2.4329 2.5351 2.5351 2.6195 2.6195 2.6691 2.6691 9.5006 9.5006 9.6375 9.6375 10.2449 10.2449 10.6644 10.6644 11.0174 11.0174 11.0613 11.0613 11.1325 11.1325 11.3339 11.3339 11.5074 11.5074 11.5520 11.5520 11.6306 11.6306 11.7284 11.7284 11.9188 11.9188 11.9290 11.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1961-0.0179 ( 12235 PWs) bands (ev): -24.3610 -24.3610 -24.3545 -24.3545 -24.3388 -24.3388 -24.3303 -24.3303 -20.8514 -20.8514 -20.8204 -20.8204 -20.0439 -20.0439 -20.0300 -20.0300 -16.6248 -16.6248 -16.6035 -16.6035 -16.4004 -16.4004 -16.3920 -16.3920 -16.3116 -16.3116 -16.3091 -16.3091 -16.2103 -16.2103 -16.1690 -16.1690 -16.0761 -16.0761 -16.0715 -16.0715 -8.1797 -8.1797 -8.1502 -8.1502 -8.0602 -8.0602 -8.0402 -8.0402 -8.0244 -8.0244 -7.9829 -7.9829 -7.8584 -7.8584 -7.8190 -7.8190 -7.8013 -7.8013 -7.7649 -7.7649 -7.7467 -7.7467 -7.7350 -7.7350 -7.7111 -7.7111 -7.6764 -7.6764 -4.7321 -4.7321 -4.5367 -4.5367 -3.9780 -3.9780 -3.9255 -3.9255 -3.2228 -3.2228 -3.1937 -3.1937 -3.0447 -3.0447 -2.7766 -2.7766 -2.5341 -2.5341 -2.4791 -2.4791 -2.3594 -2.3594 -2.2524 -2.2524 -2.1087 -2.1087 -1.8726 -1.8726 -0.6574 -0.6574 -0.6441 -0.6441 -0.5315 -0.5315 -0.3278 -0.3278 -0.0833 -0.0833 -0.0329 -0.0329 0.2084 0.2084 0.2210 0.2210 0.2593 0.2593 0.3091 0.3091 0.4405 0.4405 0.4591 0.4591 0.5487 0.5487 0.6175 0.6175 1.4373 1.4373 1.4730 1.4730 1.5170 1.5170 1.5541 1.5541 1.7307 1.7307 1.7895 1.7895 2.0919 2.0919 2.1768 2.1768 2.4938 2.4938 2.5278 2.5278 2.5992 2.5992 2.6410 2.6410 9.1834 9.1834 9.9063 9.9063 10.2157 10.2157 10.7583 10.7583 10.7761 10.7761 10.9366 10.9366 11.1687 11.1687 11.2650 11.2650 11.3220 11.3220 11.4281 11.4281 11.6010 11.6010 11.6545 11.6545 11.9288 11.9288 12.0738 12.0738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1961 0.3124 ( 12208 PWs) bands (ev): -24.3620 -24.3620 -24.3521 -24.3521 -24.3364 -24.3364 -24.3337 -24.3337 -20.8482 -20.8482 -20.8253 -20.8253 -20.0395 -20.0395 -20.0364 -20.0364 -16.6150 -16.6150 -16.6135 -16.6135 -16.3999 -16.3999 -16.3970 -16.3970 -16.3144 -16.3144 -16.3061 -16.3061 -16.1978 -16.1978 -16.1739 -16.1739 -16.0720 -16.0720 -16.0671 -16.0671 -8.2919 -8.2919 -8.2410 -8.2410 -8.0814 -8.0814 -8.0456 -8.0456 -7.9956 -7.9956 -7.9506 -7.9506 -7.8306 -7.8306 -7.8134 -7.8134 -7.7997 -7.7997 -7.7804 -7.7804 -7.7394 -7.7394 -7.7189 -7.7189 -7.6661 -7.6661 -7.6416 -7.6416 -4.6277 -4.6277 -4.5608 -4.5608 -3.9047 -3.9047 -3.9002 -3.9002 -3.1961 -3.1961 -3.1746 -3.1746 -3.0360 -3.0360 -2.8960 -2.8960 -2.5626 -2.5626 -2.5434 -2.5434 -2.3545 -2.3545 -2.2435 -2.2435 -2.0089 -2.0089 -1.9682 -1.9682 -0.6628 -0.6628 -0.6469 -0.6469 -0.4131 -0.4131 -0.4013 -0.4013 -0.0440 -0.0440 -0.0034 -0.0034 0.1325 0.1325 0.1774 0.1774 0.2519 0.2519 0.3272 0.3272 0.3984 0.3984 0.4411 0.4411 0.4922 0.4922 0.6497 0.6497 1.4567 1.4567 1.4699 1.4699 1.5564 1.5564 1.5625 1.5625 1.6827 1.6827 1.7887 1.7887 2.1354 2.1354 2.1879 2.1879 2.4923 2.4923 2.4967 2.4967 2.6307 2.6307 2.6366 2.6366 9.3138 9.3138 9.9512 9.9512 10.3930 10.3930 10.7258 10.7258 10.9160 10.9160 11.0384 11.0384 11.1686 11.1686 11.2520 11.2520 11.4838 11.4838 11.6256 11.6256 11.6592 11.6592 11.6953 11.6953 11.7823 11.7823 11.7854 11.7854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1961-0.3482 ( 12225 PWs) bands (ev): -24.3586 -24.3586 -24.3550 -24.3550 -24.3410 -24.3410 -24.3296 -24.3296 -20.8410 -20.8410 -20.8329 -20.8329 -20.0461 -20.0461 -20.0291 -20.0291 -16.6243 -16.6243 -16.6047 -16.6047 -16.4033 -16.4033 -16.3919 -16.3919 -16.3142 -16.3142 -16.3084 -16.3084 -16.1945 -16.1945 -16.1767 -16.1767 -16.0703 -16.0703 -16.0691 -16.0691 -8.2719 -8.2719 -8.1995 -8.1995 -8.0904 -8.0904 -8.0483 -8.0483 -7.9939 -7.9939 -7.9404 -7.9404 -7.8405 -7.8405 -7.8227 -7.8227 -7.8041 -7.8041 -7.7760 -7.7760 -7.7509 -7.7509 -7.7280 -7.7280 -7.7083 -7.7083 -7.6373 -7.6373 -4.6308 -4.6308 -4.5053 -4.5053 -3.9466 -3.9466 -3.8905 -3.8905 -3.2176 -3.2176 -3.2125 -3.2125 -2.9980 -2.9980 -2.8978 -2.8978 -2.5520 -2.5520 -2.5216 -2.5216 -2.2864 -2.2864 -2.2815 -2.2815 -2.1370 -2.1370 -1.8581 -1.8581 -0.6657 -0.6657 -0.6615 -0.6615 -0.5016 -0.5016 -0.2834 -0.2834 -0.0350 -0.0350 0.0154 0.0154 0.1101 0.1101 0.1448 0.1448 0.2231 0.2231 0.3141 0.3141 0.4001 0.4001 0.4116 0.4116 0.5078 0.5078 0.6862 0.6862 1.4386 1.4386 1.5143 1.5143 1.5313 1.5313 1.5904 1.5904 1.7018 1.7018 1.7513 1.7513 2.1381 2.1381 2.1711 2.1711 2.4826 2.4826 2.5042 2.5042 2.6190 2.6190 2.6546 2.6546 9.7112 9.7112 9.7153 9.7153 10.0794 10.0794 10.6293 10.6293 10.9387 10.9387 11.0411 11.0412 11.2672 11.2672 11.3424 11.3424 11.3652 11.3652 11.5047 11.5047 11.5734 11.5734 11.6967 11.6967 11.9595 11.9596 12.0670 12.0671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5667 0.0000 ( 12201 PWs) bands (ev): -24.3595 -24.3595 -24.3549 -24.3549 -24.3404 -24.3404 -24.3292 -24.3292 -20.8534 -20.8534 -20.8208 -20.8208 -20.0482 -20.0482 -20.0286 -20.0286 -16.6269 -16.6269 -16.6027 -16.6027 -16.3973 -16.3973 -16.3852 -16.3852 -16.3174 -16.3174 -16.3000 -16.3000 -16.2029 -16.2029 -16.1736 -16.1736 -16.0753 -16.0753 -16.0723 -16.0723 -8.2104 -8.2104 -8.1780 -8.1780 -8.1225 -8.1225 -8.0516 -8.0516 -8.0165 -8.0165 -7.9488 -7.9488 -7.8622 -7.8622 -7.8263 -7.8263 -7.8053 -7.8053 -7.7935 -7.7935 -7.7559 -7.7559 -7.7266 -7.7266 -7.6970 -7.6970 -7.6352 -7.6352 -4.6157 -4.6157 -4.5779 -4.5779 -3.9652 -3.9652 -3.9193 -3.9193 -3.2092 -3.2092 -3.1507 -3.1507 -3.0004 -3.0004 -2.8445 -2.8445 -2.5072 -2.5072 -2.4535 -2.4535 -2.3531 -2.3531 -2.2658 -2.2658 -2.1162 -2.1162 -1.8486 -1.8486 -0.7075 -0.7075 -0.6100 -0.6100 -0.5347 -0.5347 -0.2868 -0.2868 -0.0463 -0.0463 -0.0208 -0.0208 0.1120 0.1120 0.1229 0.1229 0.2438 0.2438 0.3573 0.3573 0.3793 0.3793 0.4435 0.4435 0.4872 0.4872 0.7057 0.7057 1.4498 1.4498 1.4798 1.4798 1.5067 1.5067 1.5459 1.5459 1.7118 1.7118 1.8088 1.8088 2.0815 2.0815 2.1738 2.1738 2.3853 2.3853 2.5957 2.5957 2.6272 2.6272 2.6434 2.6434 9.6683 9.6683 9.7767 9.7767 10.4373 10.4373 10.4466 10.4466 10.5357 10.5357 10.7848 10.7848 11.1485 11.1485 11.2680 11.2680 11.2866 11.2866 11.4418 11.4418 11.7960 11.7960 11.9663 11.9663 11.9728 11.9728 12.1151 12.1152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5667 0.3303 ( 12216 PWs) bands (ev): -24.3583 -24.3583 -24.3559 -24.3559 -24.3375 -24.3375 -24.3318 -24.3318 -20.8462 -20.8462 -20.8299 -20.8299 -20.0441 -20.0441 -20.0343 -20.0343 -16.6211 -16.6211 -16.6091 -16.6091 -16.3971 -16.3971 -16.3915 -16.3915 -16.3119 -16.3119 -16.3038 -16.3038 -16.1915 -16.1915 -16.1767 -16.1767 -16.0705 -16.0705 -16.0690 -16.0690 -8.2861 -8.2861 -8.2748 -8.2748 -8.1124 -8.1124 -8.0644 -8.0644 -7.9758 -7.9758 -7.9597 -7.9597 -7.8570 -7.8570 -7.8261 -7.8261 -7.7906 -7.7906 -7.7746 -7.7746 -7.7439 -7.7439 -7.7209 -7.7209 -7.6701 -7.6701 -7.6285 -7.6285 -4.5500 -4.5500 -4.5314 -4.5314 -3.9115 -3.9115 -3.8882 -3.8882 -3.1863 -3.1863 -3.1562 -3.1562 -2.9960 -2.9960 -2.9267 -2.9267 -2.5275 -2.5275 -2.5063 -2.5063 -2.3371 -2.3371 -2.2828 -2.2828 -2.0409 -2.0409 -1.9141 -1.9141 -0.6947 -0.6947 -0.6570 -0.6570 -0.4630 -0.4630 -0.3481 -0.3481 -0.1309 -0.1309 -0.0676 -0.0676 0.1458 0.1458 0.2052 0.2052 0.2612 0.2612 0.3059 0.3059 0.4118 0.4118 0.4524 0.4524 0.4851 0.4851 0.6329 0.6329 1.4318 1.4318 1.4592 1.4592 1.5442 1.5442 1.5730 1.5730 1.7281 1.7281 1.7750 1.7750 2.1377 2.1377 2.1863 2.1863 2.4239 2.4239 2.5273 2.5273 2.6230 2.6230 2.6589 2.6589 9.7388 9.7388 9.7729 9.7729 10.6048 10.6048 10.6570 10.6570 10.7235 10.7235 10.9038 10.9038 11.1831 11.1831 11.3288 11.3288 11.4101 11.4101 11.5444 11.5444 11.5666 11.5666 11.7409 11.7409 11.9364 11.9364 11.9795 11.9795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5667-0.3303 ( 12216 PWs) bands (ev): -24.3583 -24.3583 -24.3559 -24.3559 -24.3375 -24.3375 -24.3318 -24.3318 -20.8462 -20.8462 -20.8299 -20.8299 -20.0441 -20.0441 -20.0343 -20.0343 -16.6211 -16.6211 -16.6091 -16.6091 -16.3971 -16.3971 -16.3915 -16.3915 -16.3119 -16.3119 -16.3038 -16.3038 -16.1915 -16.1915 -16.1767 -16.1767 -16.0705 -16.0705 -16.0690 -16.0690 -8.2861 -8.2861 -8.2748 -8.2748 -8.1124 -8.1124 -8.0644 -8.0644 -7.9758 -7.9758 -7.9597 -7.9597 -7.8570 -7.8570 -7.8261 -7.8261 -7.7906 -7.7906 -7.7746 -7.7746 -7.7439 -7.7439 -7.7209 -7.7209 -7.6701 -7.6701 -7.6285 -7.6285 -4.5500 -4.5500 -4.5314 -4.5314 -3.9115 -3.9115 -3.8882 -3.8882 -3.1863 -3.1863 -3.1562 -3.1562 -2.9960 -2.9960 -2.9267 -2.9267 -2.5275 -2.5275 -2.5063 -2.5063 -2.3371 -2.3371 -2.2828 -2.2828 -2.0409 -2.0409 -1.9141 -1.9141 -0.6947 -0.6947 -0.6570 -0.6570 -0.4630 -0.4630 -0.3481 -0.3481 -0.1309 -0.1309 -0.0676 -0.0676 0.1458 0.1458 0.2052 0.2052 0.2612 0.2612 0.3059 0.3059 0.4118 0.4118 0.4524 0.4524 0.4851 0.4851 0.6329 0.6329 1.4318 1.4318 1.4592 1.4592 1.5442 1.5442 1.5730 1.5730 1.7281 1.7281 1.7750 1.7750 2.1377 2.1377 2.1863 2.1863 2.4239 2.4239 2.5273 2.5273 2.6230 2.6230 2.6589 2.6589 9.7388 9.7388 9.7729 9.7729 10.6048 10.6048 10.6570 10.6570 10.7235 10.7235 10.9038 10.9038 11.1831 11.1831 11.3288 11.3288 11.4101 11.4101 11.5444 11.5444 11.5666 11.5666 11.7409 11.7409 11.9364 11.9364 11.9795 11.9795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.0079 ev ! total energy = -773.10663065 Ry Harris-Foulkes estimate = -773.10663065 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -372.24062436 Ry hartree contribution = 253.28817312 Ry xc contribution = -172.58022144 Ry ewald contribution = -481.57395798 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file K2S2O7.save init_run : 12.37s CPU 7.47s WALL ( 1 calls) electrons : 385.67s CPU 276.70s WALL ( 1 calls) Called by init_run: wfcinit : 9.78s CPU 5.75s WALL ( 1 calls) potinit : 0.34s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 309.15s CPU 235.75s WALL ( 14 calls) sum_band : 65.60s CPU 34.59s WALL ( 14 calls) v_of_rho : 0.37s CPU 0.20s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.34s CPU 0.18s WALL ( 15 calls) newd : 10.54s CPU 6.16s WALL ( 15 calls) mix_rho : 0.30s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.20s CPU 0.62s WALL ( 406 calls) cegterg : 294.35s CPU 228.01s WALL ( 196 calls) Called by sum_band: sum_band:bec : 7.78s CPU 3.94s WALL ( 196 calls) addusdens : 5.97s CPU 3.79s WALL ( 14 calls) Called by *egterg: h_psi : 172.00s CPU 110.66s WALL ( 984 calls) s_psi : 22.14s CPU 17.81s WALL ( 984 calls) g_psi : 0.26s CPU 0.28s WALL ( 774 calls) cdiaghg : 68.63s CPU 68.96s WALL ( 970 calls) cegterg:over : 12.59s CPU 12.58s WALL ( 774 calls) cegterg:upda : 11.63s CPU 10.78s WALL ( 774 calls) cegterg:last : 3.69s CPU 3.67s WALL ( 196 calls) cdiaghg:chol : 4.58s CPU 4.62s WALL ( 970 calls) cdiaghg:inve : 3.28s CPU 3.39s WALL ( 970 calls) cdiaghg:para : 6.46s CPU 6.55s WALL ( 1940 calls) Called by h_psi: h_psi:vloc : 123.60s CPU 75.45s WALL ( 984 calls) h_psi:vnl : 47.44s CPU 34.52s WALL ( 984 calls) add_vuspsi : 23.99s CPU 17.75s WALL ( 984 calls) General routines calbec : 36.74s CPU 23.55s WALL ( 1180 calls) fft : 1.72s CPU 0.89s WALL ( 449 calls) ffts : 0.09s CPU 0.05s WALL ( 116 calls) fftw : 145.80s CPU 85.09s WALL ( 460364 calls) interpolate : 0.26s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 54.54s CPU 36.00s WALL ( 460929 calls) PWSCF : 6m44.73s CPU 4m54.50s WALL This run was terminated on: 19:54:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=