Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:32 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), running on 36 processors 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 k-point group (pool) 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 95 60 17 4353 2167 334 Max 96 61 18 4357 2195 337 Sum 3429 2161 623 156767 78519 12051 bravais-lattice index = 14 lattice parameter (alat) = 19.4143 a.u. unit-cell volume = 1644.9728 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 19.414289 celldm(2)= 0.361840 celldm(3)= 0.621554 celldm(4)= 0.030451 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.361840 0.000000 ) a(3) = ( 0.000000 0.018927 0.621266 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.763652 -0.084196 ) b(3) = ( 0.000000 0.000000 1.609616 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0094636 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3106330 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0094636 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3106330 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.5365388), wk = 0.0370370 k( 3) = ( 0.0000000 0.4606087 -0.0140326), wk = 0.0370370 k( 4) = ( 0.0000000 0.4606087 0.5225062), wk = 0.0370370 k( 5) = ( 0.0000000 0.4606087 -0.5505714), wk = 0.0370370 k( 6) = ( 0.0000000 0.9212173 -0.0280653), wk = 0.0370370 k( 7) = ( 0.0000000 0.9212173 0.5084735), wk = 0.0370370 k( 8) = ( 0.0000000 0.9212173 -0.5646041), wk = 0.0370370 k( 9) = ( 0.0000000 -1.3818260 0.0420979), wk = 0.0185185 k( 10) = ( 0.0000000 -1.3818260 0.5786367), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.5365388), wk = 0.0740741 k( 13) = ( 0.3333333 0.4606087 -0.0140326), wk = 0.0740741 k( 14) = ( 0.3333333 0.4606087 0.5225062), wk = 0.0740741 k( 15) = ( 0.3333333 0.4606087 -0.5505714), wk = 0.0740741 k( 16) = ( 0.3333333 0.9212173 -0.0280653), wk = 0.0740741 k( 17) = ( 0.3333333 0.9212173 0.5084735), wk = 0.0740741 k( 18) = ( 0.3333333 0.9212173 -0.5646041), wk = 0.0740741 k( 19) = ( 0.3333333 -1.3818260 0.0420979), wk = 0.0370370 k( 20) = ( 0.3333333 -1.3818260 0.5786367), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 156767 G-vectors FFT dimensions: ( 120, 40, 72) Smooth grid: 78519 G-vectors FFT dimensions: ( 90, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 566, 136) NL pseudopotentials 1.36 Mb ( 283, 316) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 4355) G-vector shells 0.03 Mb ( 4239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.70 Mb ( 566, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.31 Mb ( 316, 2, 136) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 113.92388, renormalised to 114.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 85.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 23.4 secs total energy = -793.15423205 Ry Harris-Foulkes estimate = -794.73093653 Ry estimated scf accuracy < 2.02622480 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.9 total cpu time spent up to now is 38.0 secs total energy = -793.35184460 Ry Harris-Foulkes estimate = -795.27120455 Ry estimated scf accuracy < 4.45153362 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 49.6 secs total energy = -794.20233536 Ry Harris-Foulkes estimate = -794.22286181 Ry estimated scf accuracy < 0.04424602 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 7.2 total cpu time spent up to now is 68.0 secs total energy = -794.21475486 Ry Harris-Foulkes estimate = -794.22033512 Ry estimated scf accuracy < 0.01349840 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.0 total cpu time spent up to now is 81.1 secs total energy = -794.21701794 Ry Harris-Foulkes estimate = -794.21825048 Ry estimated scf accuracy < 0.00288373 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 5.0 total cpu time spent up to now is 95.2 secs total energy = -794.21763057 Ry Harris-Foulkes estimate = -794.21765969 Ry estimated scf accuracy < 0.00009299 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 106.0 secs total energy = -794.21764967 Ry Harris-Foulkes estimate = -794.21764767 Ry estimated scf accuracy < 0.00000214 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 119.0 secs total energy = -794.21765017 Ry Harris-Foulkes estimate = -794.21765013 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 2.5 total cpu time spent up to now is 131.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9795 PWs) bands (ev): -24.3431 -24.3431 -24.3304 -24.3304 -24.2675 -24.2675 -24.2578 -24.2578 -18.1686 -18.1686 -18.1435 -18.1435 -18.0646 -18.0646 -18.0319 -18.0319 -17.7498 -17.7498 -17.7248 -17.7248 -17.6274 -17.6274 -17.6259 -17.6259 -8.0753 -8.0753 -8.0116 -8.0116 -7.9187 -7.9187 -7.8960 -7.8960 -7.8431 -7.8431 -7.7458 -7.7458 -7.6764 -7.6764 -7.6637 -7.6637 -7.5955 -7.5955 -7.5905 -7.5905 -7.5816 -7.5816 -7.5607 -7.5607 -1.6628 -1.6628 -1.6492 -1.6492 -1.2282 -1.2282 -1.1654 -1.1654 -0.8008 -0.8008 -0.5301 -0.5301 -0.4121 -0.4121 -0.3788 -0.3788 -0.1855 -0.1855 -0.1610 -0.1610 -0.0201 -0.0201 -0.0159 -0.0159 0.1766 0.1766 0.3390 0.3390 0.4350 0.4350 0.7697 0.7697 0.8039 0.8039 0.8723 0.8723 1.0372 1.0372 1.0805 1.0805 1.1948 1.1948 1.2537 1.2537 1.2576 1.2576 1.2842 1.2842 1.5994 1.5994 1.6167 1.6167 1.9105 1.9105 1.9965 1.9965 2.1361 2.1361 2.2651 2.2651 2.7906 2.7906 2.8537 2.8537 3.9727 3.9727 4.0526 4.0526 7.1967 7.1967 8.7003 8.7003 10.0198 10.0198 10.8022 10.8022 10.8850 10.8850 10.8871 10.8871 11.2205 11.2205 11.5619 11.5619 12.1310 12.1310 12.4509 12.4509 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 0.9168 0.9168 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5365 ( 9798 PWs) bands (ev): -24.3243 -24.3243 -24.3124 -24.3124 -24.2865 -24.2865 -24.2761 -24.2761 -18.1682 -18.1682 -18.1554 -18.1554 -18.0559 -18.0559 -18.0395 -18.0395 -17.7365 -17.7365 -17.7249 -17.7249 -17.6278 -17.6278 -17.6275 -17.6275 -8.0275 -8.0275 -7.9846 -7.9846 -7.9396 -7.9396 -7.9261 -7.9261 -7.7865 -7.7865 -7.7188 -7.7188 -7.6898 -7.6898 -7.6528 -7.6528 -7.6289 -7.6289 -7.6208 -7.6208 -7.6018 -7.6018 -7.5837 -7.5837 -1.6792 -1.6792 -1.6706 -1.6706 -1.1886 -1.1886 -1.1454 -1.1454 -0.7556 -0.7556 -0.6180 -0.6180 -0.4124 -0.4124 -0.3988 -0.3988 -0.1678 -0.1678 -0.1015 -0.1015 -0.0784 -0.0784 0.0027 0.0027 0.2710 0.2710 0.3313 0.3313 0.4758 0.4758 0.6701 0.6701 0.8134 0.8134 0.9095 0.9095 0.9674 0.9674 1.1080 1.1080 1.1584 1.1584 1.2240 1.2240 1.2408 1.2408 1.2491 1.2491 1.6176 1.6176 1.6239 1.6239 1.9355 1.9355 1.9773 1.9773 2.1672 2.1672 2.2281 2.2281 2.8068 2.8068 2.8390 2.8390 3.9850 3.9850 4.0239 4.0239 7.7975 7.7975 8.9157 8.9157 9.3600 9.3600 9.9817 9.9817 10.5734 10.5734 11.3814 11.3814 11.6540 11.6540 11.7422 11.7422 11.8382 11.8382 12.0741 12.0741 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 0.8169 0.8169 0.2033 0.2033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4606-0.0140 ( 9832 PWs) bands (ev): -24.3319 -24.3319 -24.3193 -24.3193 -24.2606 -24.2606 -24.2510 -24.2510 -18.1560 -18.1560 -18.1527 -18.1527 -18.0541 -18.0541 -18.0446 -18.0446 -17.7378 -17.7378 -17.7153 -17.7153 -17.6319 -17.6319 -17.6309 -17.6309 -8.0925 -8.0925 -8.0366 -8.0366 -7.9386 -7.9386 -7.9108 -7.9108 -7.8529 -7.8529 -7.7683 -7.7683 -7.7045 -7.7045 -7.6868 -7.6868 -7.6782 -7.6782 -7.6584 -7.6584 -7.5764 -7.5764 -7.5511 -7.5511 -1.6621 -1.6621 -1.6426 -1.6426 -1.1716 -1.1716 -1.1354 -1.1354 -0.7460 -0.7460 -0.6052 -0.6052 -0.3391 -0.3391 -0.2919 -0.2919 -0.2605 -0.2605 -0.1372 -0.1372 -0.0385 -0.0385 0.0366 0.0366 0.1784 0.1784 0.2687 0.2687 0.5030 0.5030 0.6785 0.6785 0.6969 0.6969 0.8255 0.8255 0.9389 0.9389 0.9658 0.9658 1.0472 1.0472 1.1069 1.1069 1.1877 1.1877 1.2486 1.2486 1.8395 1.8395 1.8898 1.8898 1.9721 1.9721 1.9978 1.9978 2.1851 2.1851 2.2474 2.2474 2.6530 2.6530 2.6961 2.6961 3.9792 3.9792 4.0265 4.0265 7.6828 7.6828 8.9713 8.9713 10.4388 10.4388 10.8442 10.8442 11.0005 11.0005 11.2801 11.2801 11.6226 11.6226 11.8754 11.8754 12.4595 12.4596 12.5300 12.5301 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 0.8718 0.8718 0.1739 0.1739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4606 0.5225 ( 9820 PWs) bands (ev): -24.3149 -24.3149 -24.3031 -24.3031 -24.2778 -24.2778 -24.2675 -24.2675 -18.1625 -18.1625 -18.1524 -18.1524 -18.0550 -18.0550 -18.0432 -18.0432 -17.7283 -17.7283 -17.7167 -17.7167 -17.6343 -17.6343 -17.6306 -17.6306 -8.0498 -8.0498 -8.0104 -8.0104 -7.9714 -7.9714 -7.9365 -7.9365 -7.8109 -7.8109 -7.7616 -7.7616 -7.7121 -7.7121 -7.6962 -7.6962 -7.6634 -7.6634 -7.6429 -7.6429 -7.6123 -7.6123 -7.5863 -7.5863 -1.6738 -1.6738 -1.6462 -1.6462 -1.1718 -1.1718 -1.1092 -1.1092 -0.7691 -0.7691 -0.5798 -0.5798 -0.3488 -0.3488 -0.3293 -0.3293 -0.2508 -0.2508 -0.1990 -0.1990 0.0211 0.0211 0.0615 0.0615 0.1851 0.1851 0.2691 0.2691 0.5711 0.5711 0.5982 0.5982 0.6909 0.6909 0.8291 0.8291 0.9211 0.9211 1.0135 1.0135 1.0274 1.0274 1.1076 1.1076 1.1937 1.1937 1.2289 1.2289 1.8517 1.8517 1.8697 1.8697 1.9628 1.9628 2.0104 2.0104 2.1765 2.1765 2.2562 2.2562 2.6489 2.6489 2.6900 2.6900 3.9363 3.9363 4.0402 4.0402 8.1529 8.1529 9.1532 9.1532 9.6960 9.6960 10.3119 10.3119 10.9667 10.9667 11.6105 11.6105 11.8949 11.8949 11.9854 11.9854 12.0227 12.0227 12.2163 12.2163 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 0.9938 0.9938 0.0715 0.0715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4606-0.5506 ( 9792 PWs) bands (ev): -24.3134 -24.3134 -24.3017 -24.3017 -24.2792 -24.2792 -24.2689 -24.2689 -18.1626 -18.1626 -18.1563 -18.1563 -18.0499 -18.0499 -18.0476 -18.0476 -17.7258 -17.7258 -17.7161 -17.7161 -17.6347 -17.6347 -17.6296 -17.6296 -8.0488 -8.0488 -8.0068 -8.0068 -7.9734 -7.9734 -7.9342 -7.9342 -7.8096 -7.8096 -7.7510 -7.7510 -7.7161 -7.7161 -7.6993 -7.6993 -7.6814 -7.6814 -7.6481 -7.6481 -7.5981 -7.5981 -7.5876 -7.5876 -1.6748 -1.6748 -1.6641 -1.6641 -1.1352 -1.1352 -1.1172 -1.1172 -0.7106 -0.7106 -0.6664 -0.6664 -0.3569 -0.3569 -0.3123 -0.3123 -0.2386 -0.2386 -0.1724 -0.1724 -0.0317 -0.0317 0.0618 0.0618 0.2612 0.2612 0.2639 0.2639 0.4651 0.4651 0.7201 0.7201 0.7568 0.7568 0.7934 0.7934 0.8735 0.8735 0.9009 0.9009 1.0699 1.0699 1.1160 1.1160 1.1926 1.1926 1.2275 1.2275 1.8468 1.8468 1.9013 1.9013 1.9676 1.9676 2.0026 2.0026 2.2037 2.2037 2.2338 2.2338 2.6146 2.6146 2.6977 2.6977 3.9623 3.9623 4.0215 4.0215 8.2818 8.2818 9.1777 9.1777 9.6219 9.6219 10.0959 10.0959 10.8951 10.8951 11.6781 11.6781 11.9938 11.9938 12.0493 12.0493 12.0792 12.0792 12.3745 12.3745 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 0.9595 0.9595 0.2331 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9212-0.0281 ( 9846 PWs) bands (ev): -24.3091 -24.3091 -24.2970 -24.2970 -24.2468 -24.2468 -24.2373 -24.2373 -18.1723 -18.1723 -18.1307 -18.1307 -18.0706 -18.0706 -18.0328 -18.0328 -17.7087 -17.7087 -17.6920 -17.6920 -17.6487 -17.6487 -17.6418 -17.6418 -8.1474 -8.1474 -8.1113 -8.1113 -7.9695 -7.9695 -7.9524 -7.9524 -7.9039 -7.9039 -7.8850 -7.8850 -7.8152 -7.8152 -7.7384 -7.7384 -7.7191 -7.7191 -7.6968 -7.6968 -7.5522 -7.5522 -7.5327 -7.5327 -1.6628 -1.6628 -1.6345 -1.6345 -1.1100 -1.1100 -1.0764 -1.0764 -0.7947 -0.7947 -0.6780 -0.6780 -0.2815 -0.2815 -0.2561 -0.2561 -0.0975 -0.0975 -0.0652 -0.0652 -0.0428 -0.0428 0.0009 0.0009 0.2164 0.2164 0.2767 0.2767 0.4002 0.4002 0.4212 0.4212 0.6271 0.6271 0.7310 0.7310 0.8752 0.8752 0.8786 0.8786 1.0899 1.0899 1.1068 1.1068 1.1561 1.1561 1.2532 1.2532 1.8155 1.8155 1.8374 1.8374 1.9460 1.9460 1.9672 1.9672 2.1771 2.1771 2.2594 2.2594 2.5662 2.5662 2.5816 2.5816 3.9974 3.9974 4.0299 4.0299 8.9007 8.9007 9.6791 9.6791 10.9522 10.9522 11.0368 11.0368 11.4038 11.4038 11.7524 11.7524 11.8911 11.8911 12.4024 12.4024 12.4177 12.4177 12.5255 12.5255 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 0.6416 0.6416 0.1415 0.1415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9212 0.5085 ( 9837 PWs) bands (ev): -24.2943 -24.2943 -24.2828 -24.2828 -24.2618 -24.2618 -24.2516 -24.2516 -18.1578 -18.1578 -18.1454 -18.1454 -18.0577 -18.0577 -18.0460 -18.0460 -17.7050 -17.7050 -17.6933 -17.6933 -17.6482 -17.6482 -17.6447 -17.6447 -8.1014 -8.1014 -8.0779 -8.0779 -8.0135 -8.0135 -7.9855 -7.9855 -7.8645 -7.8645 -7.8497 -7.8497 -7.8056 -7.8056 -7.7641 -7.7641 -7.7060 -7.7060 -7.6659 -7.6659 -7.6081 -7.6081 -7.5831 -7.5831 -1.6592 -1.6592 -1.6293 -1.6293 -1.1053 -1.1053 -1.0797 -1.0797 -0.7558 -0.7558 -0.7036 -0.7036 -0.3203 -0.3203 -0.2483 -0.2483 -0.1574 -0.1574 -0.1197 -0.1197 0.0578 0.0578 0.0904 0.0904 0.1649 0.1649 0.2164 0.2164 0.3669 0.3669 0.3965 0.3965 0.6758 0.6758 0.7836 0.7836 0.8695 0.8695 0.9676 0.9676 1.0730 1.0730 1.1016 1.1016 1.1628 1.1628 1.2123 1.2123 1.8240 1.8240 1.8423 1.8423 1.9470 1.9470 1.9715 1.9715 2.2055 2.2055 2.2339 2.2339 2.5157 2.5157 2.5798 2.5798 3.9743 3.9743 4.0279 4.0279 9.1922 9.1922 9.7953 9.7953 10.3255 10.3255 10.6339 10.6339 11.7593 11.7594 11.8481 11.8481 12.0688 12.0689 12.0934 12.0934 12.2882 12.2882 12.3549 12.3549 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 0.9071 0.9071 0.1597 0.1597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9212-0.5646 ( 9823 PWs) bands (ev): -24.2929 -24.2929 -24.2815 -24.2815 -24.2632 -24.2632 -24.2530 -24.2530 -18.1680 -18.1680 -18.1390 -18.1390 -18.0644 -18.0644 -18.0384 -18.0384 -17.7008 -17.7008 -17.6958 -17.6958 -17.6507 -17.6507 -17.6407 -17.6407 -8.1020 -8.1020 -8.0736 -8.0736 -8.0157 -8.0157 -7.9860 -7.9860 -7.8668 -7.8668 -7.8560 -7.8560 -7.8137 -7.8137 -7.7544 -7.7544 -7.7142 -7.7142 -7.6711 -7.6711 -7.5928 -7.5928 -7.5785 -7.5785 -1.6578 -1.6578 -1.6486 -1.6486 -1.1070 -1.1070 -1.0482 -1.0482 -0.8196 -0.8196 -0.6468 -0.6468 -0.3212 -0.3212 -0.2291 -0.2291 -0.1684 -0.1684 -0.1205 -0.1205 0.0143 0.0143 0.0720 0.0720 0.2039 0.2039 0.2340 0.2340 0.4270 0.4270 0.4444 0.4444 0.6835 0.6835 0.6937 0.6937 0.8237 0.8237 0.9355 0.9355 1.0635 1.0635 1.1120 1.1120 1.1858 1.1858 1.2235 1.2235 1.8099 1.8099 1.8364 1.8364 1.9489 1.9489 1.9698 1.9698 2.1701 2.1701 2.2724 2.2724 2.5397 2.5397 2.5800 2.5800 3.9553 3.9553 4.0432 4.0432 9.3645 9.3645 9.9053 9.9053 10.1239 10.1239 10.4227 10.4227 11.5948 11.5948 12.0272 12.0272 12.2659 12.2659 12.2792 12.2792 12.3775 12.3775 12.4523 12.4523 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 0.9754 0.9754 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.3818 0.0421 ( 9832 PWs) bands (ev): -24.2976 -24.2976 -24.2857 -24.2857 -24.2398 -24.2398 -24.2305 -24.2305 -18.1827 -18.1827 -18.1179 -18.1179 -18.0837 -18.0837 -18.0220 -18.0220 -17.6793 -17.6793 -17.6733 -17.6733 -17.6720 -17.6720 -17.6538 -17.6538 -8.1839 -8.1839 -8.1630 -8.1630 -7.9891 -7.9891 -7.9758 -7.9758 -7.9594 -7.9594 -7.9516 -7.9516 -7.8345 -7.8345 -7.7374 -7.7374 -7.7321 -7.7321 -7.7109 -7.7109 -7.5378 -7.5378 -7.5216 -7.5216 -1.6637 -1.6637 -1.6336 -1.6336 -1.1223 -1.1223 -1.0629 -1.0629 -0.8693 -0.8693 -0.6652 -0.6652 -0.2740 -0.2740 -0.1890 -0.1890 -0.1292 -0.1292 -0.0656 -0.0656 0.1232 0.1232 0.1265 0.1265 0.1348 0.1348 0.1718 0.1718 0.3074 0.3074 0.3189 0.3189 0.6204 0.6204 0.8876 0.8876 0.9311 0.9311 0.9473 0.9473 1.0596 1.0596 1.1355 1.1355 1.1701 1.1701 1.2478 1.2478 1.5500 1.5500 1.5788 1.5788 1.9122 1.9122 1.9452 1.9452 2.1399 2.1399 2.2879 2.2879 2.6133 2.6133 2.6413 2.6413 3.9885 3.9885 4.0612 4.0612 10.1363 10.1363 10.2140 10.2140 10.6728 10.6728 11.1547 11.1547 11.2772 11.2772 11.3681 11.3681 12.0525 12.0525 12.1751 12.1752 12.2685 12.2685 12.5456 12.5456 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 0.7745 0.7745 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-1.3818 0.5786 ( 9837 PWs) bands (ev): -24.2833 -24.2833 -24.2720 -24.2720 -24.2544 -24.2544 -24.2443 -24.2443 -18.1662 -18.1662 -18.1337 -18.1337 -18.0685 -18.0685 -18.0377 -18.0377 -17.6781 -17.6781 -17.6752 -17.6752 -17.6678 -17.6678 -17.6586 -17.6586 -8.1298 -8.1298 -8.1122 -8.1122 -8.0346 -8.0346 -8.0246 -8.0246 -7.9062 -7.9062 -7.8952 -7.8952 -7.8457 -7.8457 -7.7992 -7.7992 -7.7155 -7.7155 -7.6709 -7.6709 -7.5947 -7.5947 -7.5748 -7.5748 -1.6501 -1.6501 -1.6360 -1.6360 -1.1001 -1.1001 -1.0557 -1.0557 -0.8388 -0.8388 -0.7150 -0.7150 -0.2590 -0.2590 -0.2167 -0.2167 -0.0590 -0.0590 -0.0364 -0.0364 0.0512 0.0512 0.0625 0.0625 0.1638 0.1638 0.1756 0.1756 0.2640 0.2640 0.2922 0.2922 0.7963 0.7963 0.8907 0.8907 0.9016 0.9016 0.9383 0.9383 1.0724 1.0724 1.0891 1.0891 1.1609 1.1609 1.2273 1.2273 1.5635 1.5635 1.5775 1.5775 1.9250 1.9250 1.9392 1.9392 2.1811 2.1811 2.2534 2.2534 2.6003 2.6003 2.6179 2.6179 3.9947 3.9947 4.0320 4.0320 10.2462 10.2462 10.2643 10.2643 10.7300 10.7300 10.7828 10.7828 11.1054 11.1054 11.4486 11.4487 12.1116 12.1116 12.1321 12.1321 12.2444 12.2444 12.4801 12.4802 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 0.6857 0.6857 0.1236 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9804 PWs) bands (ev): -24.3403 -24.3403 -24.3339 -24.3339 -24.2647 -24.2647 -24.2599 -24.2599 -18.1639 -18.1639 -18.1518 -18.1518 -18.0543 -18.0543 -18.0383 -18.0383 -17.7441 -17.7441 -17.7316 -17.7316 -17.6267 -17.6267 -17.6259 -17.6259 -8.0606 -8.0606 -8.0292 -8.0292 -7.9114 -7.9114 -7.9010 -7.9010 -7.8219 -7.8219 -7.7747 -7.7747 -7.6706 -7.6706 -7.6652 -7.6652 -7.5948 -7.5948 -7.5930 -7.5930 -7.5735 -7.5735 -7.5635 -7.5635 -1.6592 -1.6592 -1.6523 -1.6523 -1.2119 -1.2119 -1.1797 -1.1797 -0.7485 -0.7485 -0.6154 -0.6154 -0.4138 -0.4138 -0.3985 -0.3985 -0.1627 -0.1627 -0.1212 -0.1212 -0.0716 -0.0716 -0.0343 -0.0343 0.2547 0.2547 0.3217 0.3217 0.5148 0.5148 0.6860 0.6860 0.8408 0.8408 0.9289 0.9289 0.9633 0.9633 1.1316 1.1316 1.1659 1.1659 1.2241 1.2241 1.2448 1.2448 1.2546 1.2546 1.6102 1.6102 1.6183 1.6183 1.9364 1.9364 1.9797 1.9797 2.1688 2.1688 2.2339 2.2339 2.8076 2.8076 2.8392 2.8392 3.9921 3.9921 4.0322 4.0322 7.4624 7.4624 8.1394 8.1394 10.5718 10.5718 10.8059 10.8059 10.8624 10.8624 10.9646 10.9646 11.2507 11.2507 11.6509 11.6509 11.7571 11.7571 12.0056 12.0056 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 0.7257 0.7257 0.1221 0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.5365 ( 9805 PWs) bands (ev): -24.3219 -24.3219 -24.3161 -24.3161 -24.2832 -24.2832 -24.2782 -24.2782 -18.1657 -18.1657 -18.1595 -18.1595 -18.0507 -18.0507 -18.0426 -18.0426 -17.7337 -17.7337 -17.7279 -17.7279 -17.6279 -17.6279 -17.6275 -17.6275 -8.0197 -8.0197 -7.9992 -7.9992 -7.9326 -7.9326 -7.9253 -7.9253 -7.7724 -7.7724 -7.7396 -7.7396 -7.6756 -7.6756 -7.6573 -7.6573 -7.6271 -7.6271 -7.6229 -7.6229 -7.6008 -7.6008 -7.5889 -7.5889 -1.6815 -1.6815 -1.6769 -1.6769 -1.1769 -1.1769 -1.1555 -1.1555 -0.7060 -0.7060 -0.6321 -0.6321 -0.4090 -0.4090 -0.3950 -0.3950 -0.1467 -0.1467 -0.1057 -0.1057 -0.0969 -0.0969 -0.0545 -0.0545 0.2950 0.2950 0.3222 0.3222 0.5116 0.5116 0.6064 0.6064 0.8198 0.8198 0.8636 0.8636 1.0318 1.0318 1.0997 1.0997 1.1883 1.1883 1.2228 1.2228 1.2327 1.2327 1.2605 1.2605 1.6173 1.6173 1.6224 1.6224 1.9439 1.9439 1.9659 1.9659 2.1764 2.1764 2.2090 2.2090 2.8142 2.8142 2.8307 2.8307 3.9943 3.9943 4.0141 4.0141 8.0179 8.0179 8.5638 8.5638 9.4111 9.4111 9.7486 9.7486 11.0718 11.0718 11.4304 11.4304 11.5706 11.5706 11.7129 11.7129 11.9448 11.9448 12.0433 12.0433 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 0.6926 0.6926 0.3441 0.3441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4606-0.0140 ( 9821 PWs) bands (ev): -24.3290 -24.3290 -24.3228 -24.3228 -24.2578 -24.2578 -24.2531 -24.2531 -18.1556 -18.1556 -18.1539 -18.1539 -18.0512 -18.0512 -18.0465 -18.0465 -17.7327 -17.7327 -17.7215 -17.7215 -17.6313 -17.6313 -17.6307 -17.6307 -8.0796 -8.0796 -8.0508 -8.0508 -7.9371 -7.9371 -7.9127 -7.9127 -7.8335 -7.8335 -7.7887 -7.7887 -7.7011 -7.7011 -7.6931 -7.6931 -7.6731 -7.6731 -7.6629 -7.6629 -7.5705 -7.5705 -7.5523 -7.5523 -1.6582 -1.6582 -1.6483 -1.6483 -1.1601 -1.1601 -1.1415 -1.1415 -0.7143 -0.7143 -0.6431 -0.6431 -0.3330 -0.3330 -0.3089 -0.3089 -0.2425 -0.2425 -0.1844 -0.1844 -0.0065 -0.0065 0.0289 0.0289 0.2150 0.2150 0.2563 0.2563 0.5532 0.5532 0.6460 0.6460 0.7063 0.7063 0.7765 0.7765 0.9416 0.9416 0.9671 0.9671 1.0613 1.0613 1.1259 1.1259 1.1821 1.1821 1.2287 1.2287 1.8605 1.8605 1.8852 1.8852 1.9750 1.9750 1.9902 1.9902 2.1955 2.1955 2.2280 2.2280 2.6619 2.6619 2.6843 2.6843 3.9917 3.9917 4.0157 4.0157 7.9155 7.9155 8.5072 8.5072 10.8608 10.8608 10.8822 10.8822 11.0433 11.0433 11.2781 11.2781 11.6120 11.6120 11.9255 11.9255 12.0437 12.0437 12.1480 12.1480 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 0.7316 0.7316 0.3183 0.3183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4606 0.5225 ( 9831 PWs) bands (ev): -24.3124 -24.3124 -24.3067 -24.3067 -24.2745 -24.2745 -24.2696 -24.2696 -18.1605 -18.1605 -18.1555 -18.1555 -18.0513 -18.0513 -18.0455 -18.0455 -17.7256 -17.7256 -17.7197 -17.7197 -17.6333 -17.6333 -17.6315 -17.6315 -8.0441 -8.0441 -8.0237 -8.0237 -7.9651 -7.9651 -7.9356 -7.9356 -7.7991 -7.7991 -7.7682 -7.7682 -7.7149 -7.7149 -7.6967 -7.6967 -7.6565 -7.6565 -7.6465 -7.6465 -7.6115 -7.6115 -7.5921 -7.5921 -1.6695 -1.6695 -1.6558 -1.6558 -1.1582 -1.1582 -1.1266 -1.1266 -0.7201 -0.7201 -0.6238 -0.6238 -0.3288 -0.3288 -0.3081 -0.3081 -0.2371 -0.2371 -0.1967 -0.1967 -0.0241 -0.0241 0.0046 0.0046 0.2311 0.2311 0.2637 0.2637 0.5703 0.5703 0.5965 0.5965 0.7175 0.7175 0.7934 0.7934 0.9349 0.9349 0.9768 0.9768 1.0709 1.0709 1.1298 1.1298 1.1857 1.1857 1.2129 1.2129 1.8590 1.8590 1.8686 1.8686 1.9751 1.9751 1.9997 1.9997 2.1914 2.1914 2.2326 2.2326 2.6572 2.6572 2.6790 2.6790 3.9634 3.9634 4.0154 4.0154 8.3506 8.3506 8.8336 8.8336 9.7900 9.7900 10.1051 10.1051 11.3314 11.3314 11.6197 11.6197 11.7622 11.7622 11.9396 11.9396 12.2317 12.2317 12.3025 12.3026 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 0.9560 0.9560 0.3221 0.3221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4606-0.5506 ( 9781 PWs) bands (ev): -24.3110 -24.3110 -24.3054 -24.3054 -24.2759 -24.2759 -24.2709 -24.2709 -18.1614 -18.1614 -18.1583 -18.1583 -18.0487 -18.0487 -18.0476 -18.0476 -17.7234 -17.7234 -17.7186 -17.7186 -17.6336 -17.6336 -17.6310 -17.6310 -8.0416 -8.0416 -8.0216 -8.0216 -7.9677 -7.9677 -7.9320 -7.9320 -7.8012 -7.8012 -7.7584 -7.7584 -7.7131 -7.7131 -7.7027 -7.7027 -7.6716 -7.6716 -7.6540 -7.6540 -7.5986 -7.5986 -7.5921 -7.5921 -1.6755 -1.6755 -1.6700 -1.6700 -1.1290 -1.1290 -1.1193 -1.1193 -0.6883 -0.6883 -0.6605 -0.6605 -0.3464 -0.3464 -0.3207 -0.3207 -0.2292 -0.2292 -0.1880 -0.1880 -0.0388 -0.0388 0.0243 0.0243 0.2514 0.2514 0.2596 0.2596 0.5459 0.5459 0.6763 0.6763 0.7462 0.7462 0.7884 0.7884 0.8776 0.8776 0.8931 0.8931 1.0900 1.0900 1.1175 1.1175 1.1983 1.1983 1.2163 1.2163 1.8650 1.8650 1.8922 1.8922 1.9778 1.9778 1.9960 1.9960 2.2028 2.2028 2.2198 2.2198 2.6377 2.6377 2.6793 2.6793 3.9769 3.9769 4.0068 4.0068 8.4719 8.4719 8.9311 8.9311 9.6238 9.6238 9.9016 9.9016 11.3200 11.3200 11.6917 11.6917 11.9019 11.9019 12.0272 12.0272 12.1376 12.1376 12.2594 12.2594 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 0.8901 0.8901 0.4731 0.4731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9212-0.0281 ( 9830 PWs) bands (ev): -24.3064 -24.3064 -24.3004 -24.3004 -24.2440 -24.2440 -24.2394 -24.2394 -18.1645 -18.1645 -18.1448 -18.1448 -18.0573 -18.0573 -18.0396 -18.0396 -17.7050 -17.7050 -17.6967 -17.6967 -17.6465 -17.6465 -17.6431 -17.6431 -8.1399 -8.1399 -8.1179 -8.1179 -7.9696 -7.9696 -7.9544 -7.9544 -7.9015 -7.9015 -7.8848 -7.8848 -7.7994 -7.7994 -7.7624 -7.7624 -7.7123 -7.7123 -7.7004 -7.7004 -7.5468 -7.5468 -7.5344 -7.5344 -1.6556 -1.6556 -1.6411 -1.6411 -1.0998 -1.0998 -1.0812 -1.0812 -0.7726 -0.7726 -0.7118 -0.7118 -0.2911 -0.2911 -0.2669 -0.2669 -0.1169 -0.1169 -0.1017 -0.1017 0.0337 0.0337 0.0778 0.0778 0.1728 0.1728 0.2136 0.2136 0.4148 0.4148 0.4407 0.4407 0.6624 0.6624 0.7229 0.7229 0.8557 0.8557 0.8651 0.8651 1.0942 1.0942 1.1051 1.1051 1.1812 1.1812 1.2305 1.2305 1.8249 1.8249 1.8372 1.8372 1.9523 1.9523 1.9638 1.9638 2.1931 2.1931 2.2353 2.2353 2.5677 2.5677 2.5757 2.5757 4.0065 4.0065 4.0227 4.0227 9.0590 9.0590 9.4369 9.4369 10.9087 10.9087 10.9699 10.9699 11.7073 11.7073 11.7915 11.7915 11.9532 11.9532 12.2345 12.2345 12.3993 12.3993 12.5012 12.5012 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 0.4789 0.4789 0.2176 0.2176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9212 0.5085 ( 9839 PWs) bands (ev): -24.2920 -24.2920 -24.2865 -24.2865 -24.2584 -24.2584 -24.2536 -24.2536 -18.1551 -18.1551 -18.1489 -18.1489 -18.0543 -18.0543 -18.0485 -18.0485 -17.7023 -17.7023 -17.6964 -17.6964 -17.6471 -17.6471 -17.6454 -17.6454 -8.0976 -8.0976 -8.0854 -8.0854 -8.0110 -8.0110 -7.9865 -7.9865 -7.8599 -7.8599 -7.8516 -7.8516 -7.7985 -7.7985 -7.7704 -7.7704 -7.6946 -7.6946 -7.6747 -7.6747 -7.6049 -7.6049 -7.5903 -7.5903 -1.6543 -1.6543 -1.6394 -1.6394 -1.0968 -1.0968 -1.0823 -1.0823 -0.7385 -0.7385 -0.7114 -0.7114 -0.3060 -0.3060 -0.2665 -0.2665 -0.1284 -0.1284 -0.0931 -0.0931 -0.0286 -0.0286 0.0466 0.0466 0.2005 0.2005 0.2371 0.2371 0.3742 0.3742 0.3952 0.3952 0.7023 0.7023 0.7581 0.7581 0.8785 0.8785 0.9260 0.9260 1.1032 1.1032 1.1427 1.1427 1.1538 1.1538 1.1959 1.1959 1.8229 1.8229 1.8407 1.8407 1.9517 1.9517 1.9673 1.9673 2.2064 2.2064 2.2221 2.2221 2.5334 2.5334 2.5656 2.5656 3.9883 3.9883 4.0152 4.0152 9.3239 9.3239 9.6217 9.6217 10.4012 10.4012 10.5562 10.5562 11.7033 11.7033 11.7877 11.7877 12.0660 12.0660 12.2115 12.2115 12.3672 12.3673 12.4426 12.4427 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 0.7773 0.7773 0.3254 0.3254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9212-0.5646 ( 9825 PWs) bands (ev): -24.2906 -24.2906 -24.2852 -24.2852 -24.2598 -24.2598 -24.2549 -24.2549 -18.1620 -18.1620 -18.1479 -18.1479 -18.0561 -18.0561 -18.0435 -18.0435 -17.6995 -17.6995 -17.6970 -17.6970 -17.6483 -17.6483 -17.6433 -17.6433 -8.0968 -8.0968 -8.0822 -8.0822 -8.0142 -8.0142 -7.9857 -7.9857 -7.8639 -7.8639 -7.8584 -7.8584 -7.8071 -7.8071 -7.7606 -7.7606 -7.7010 -7.7010 -7.6787 -7.6787 -7.5926 -7.5926 -7.5838 -7.5838 -1.6569 -1.6569 -1.6515 -1.6515 -1.0934 -1.0934 -1.0631 -1.0631 -0.7826 -0.7826 -0.6942 -0.6942 -0.2997 -0.2997 -0.2482 -0.2482 -0.1382 -0.1382 -0.0862 -0.0862 -0.0308 -0.0308 0.0800 0.0800 0.1739 0.1739 0.2233 0.2233 0.4356 0.4356 0.4502 0.4502 0.7078 0.7078 0.7304 0.7304 0.8120 0.8120 0.8852 0.8852 1.0795 1.0795 1.1038 1.1038 1.1923 1.1923 1.2113 1.2113 1.8211 1.8211 1.8377 1.8377 1.9537 1.9537 1.9678 1.9678 2.1908 2.1908 2.2436 2.2436 2.5500 2.5500 2.5705 2.5705 3.9779 3.9779 4.0220 4.0220 9.4891 9.4891 9.7653 9.7653 10.1715 10.1715 10.3319 10.3319 11.6820 11.6820 11.9685 11.9685 12.1191 12.1191 12.2861 12.2861 12.4044 12.4045 12.4557 12.4557 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 0.8826 0.8826 0.2263 0.2263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.3818 0.0421 ( 9836 PWs) bands (ev): -24.2950 -24.2950 -24.2891 -24.2891 -24.2371 -24.2371 -24.2325 -24.2325 -18.1721 -18.1721 -18.1441 -18.1441 -18.0583 -18.0583 -18.0318 -18.0318 -17.6790 -17.6790 -17.6773 -17.6773 -17.6650 -17.6650 -17.6572 -17.6572 -8.1781 -8.1781 -8.1676 -8.1676 -7.9879 -7.9879 -7.9813 -7.9813 -7.9568 -7.9568 -7.9524 -7.9524 -7.8145 -7.8145 -7.7707 -7.7707 -7.7210 -7.7210 -7.7108 -7.7108 -7.5320 -7.5320 -7.5242 -7.5242 -1.6535 -1.6535 -1.6384 -1.6384 -1.1048 -1.1048 -1.0699 -1.0699 -0.8492 -0.8492 -0.7415 -0.7415 -0.2800 -0.2800 -0.2440 -0.2440 -0.0477 -0.0477 -0.0001 -0.0001 0.0920 0.0920 0.1062 0.1062 0.1657 0.1657 0.2161 0.2161 0.2627 0.2627 0.2978 0.2978 0.6837 0.6837 0.8222 0.8222 0.9365 0.9365 0.9458 0.9458 1.0652 1.0652 1.1068 1.1068 1.1905 1.1905 1.2291 1.2291 1.5598 1.5598 1.5741 1.5741 1.9251 1.9251 1.9405 1.9405 2.1776 2.1776 2.2523 2.2523 2.6200 2.6200 2.6339 2.6339 4.0067 4.0067 4.0430 4.0430 10.1594 10.1594 10.1982 10.1982 10.8206 10.8206 11.0160 11.0160 11.1665 11.1665 11.3003 11.3003 12.2361 12.2361 12.4099 12.4100 12.4627 12.4629 12.5120 12.5120 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 0.4755 0.4755 0.0588 0.0588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-1.3818 0.5786 ( 9843 PWs) bands (ev): -24.2811 -24.2811 -24.2757 -24.2757 -24.2510 -24.2510 -24.2462 -24.2462 -18.1597 -18.1597 -18.1441 -18.1441 -18.0586 -18.0586 -18.0438 -18.0438 -17.6775 -17.6775 -17.6761 -17.6761 -17.6653 -17.6653 -17.6607 -17.6607 -8.1263 -8.1263 -8.1171 -8.1171 -8.0330 -8.0330 -8.0275 -8.0275 -7.9047 -7.9047 -7.8988 -7.8988 -7.8324 -7.8324 -7.8076 -7.8076 -7.7022 -7.7022 -7.6799 -7.6799 -7.5928 -7.5928 -7.5814 -7.5814 -1.6490 -1.6490 -1.6412 -1.6412 -1.0867 -1.0867 -1.0632 -1.0632 -0.8077 -0.8077 -0.7461 -0.7461 -0.2541 -0.2541 -0.2318 -0.2318 -0.0464 -0.0464 -0.0125 -0.0125 0.0361 0.0361 0.0609 0.0609 0.1593 0.1593 0.2117 0.2117 0.2184 0.2184 0.2749 0.2749 0.8160 0.8160 0.8644 0.8644 0.9148 0.9148 0.9287 0.9287 1.1016 1.1016 1.1122 1.1122 1.1637 1.1637 1.2046 1.2046 1.5636 1.5636 1.5748 1.5748 1.9260 1.9260 1.9370 1.9370 2.1943 2.1943 2.2316 2.2316 2.6053 2.6053 2.6143 2.6143 4.0043 4.0043 4.0232 4.0232 10.2492 10.2492 10.2594 10.2594 10.7216 10.7216 10.7532 10.7532 11.2531 11.2531 11.4420 11.4420 12.1406 12.1406 12.1664 12.1664 12.2743 12.2743 12.4077 12.4077 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 0.5187 0.5187 0.2116 0.2116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0053 ev ! total energy = -794.21765018 Ry Harris-Foulkes estimate = -794.21765018 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -356.67327365 Ry hartree contribution = 245.51726832 Ry xc contribution = -166.80893899 Ry ewald contribution = -516.25078266 Ry smearing contrib. (-TS) = -0.00192320 Ry convergence has been achieved in 9 iterations Writing output data file K2AgF4.save init_run : 4.37s CPU 4.56s WALL ( 1 calls) electrons : 118.32s CPU 122.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.67s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 103.44s CPU 106.19s WALL ( 9 calls) sum_band : 13.08s CPU 13.82s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.82s CPU 2.51s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.33s WALL ( 380 calls) cegterg : 98.40s CPU 100.94s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.52s WALL ( 180 calls) addusdens : 1.10s CPU 1.74s WALL ( 9 calls) Called by *egterg: h_psi : 54.40s CPU 55.17s WALL ( 916 calls) s_psi : 6.27s CPU 6.23s WALL ( 916 calls) g_psi : 0.13s CPU 0.15s WALL ( 716 calls) cdiaghg : 27.10s CPU 27.43s WALL ( 896 calls) cegterg:over : 5.25s CPU 5.32s WALL ( 716 calls) cegterg:upda : 4.29s CPU 4.27s WALL ( 716 calls) cegterg:last : 1.55s CPU 1.55s WALL ( 180 calls) cdiaghg:chol : 1.74s CPU 1.72s WALL ( 896 calls) cdiaghg:inve : 1.29s CPU 1.31s WALL ( 896 calls) cdiaghg:para : 2.34s CPU 2.37s WALL ( 1792 calls) Called by h_psi: h_psi:vloc : 41.69s CPU 42.35s WALL ( 916 calls) h_psi:vnl : 12.46s CPU 12.61s WALL ( 916 calls) add_vuspsi : 6.43s CPU 6.50s WALL ( 916 calls) General routines calbec : 8.14s CPU 8.23s WALL ( 1096 calls) fft : 0.16s CPU 0.14s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 45.86s CPU 46.76s WALL ( 322140 calls) interpolate : 0.05s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 17.34s CPU 17.65s WALL ( 322510 calls) PWSCF : 2m 8.64s CPU 2m17.11s WALL This run was terminated on: 19:15:49 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=