Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 34 10 2599 1144 200 Max 60 35 11 2606 1159 207 Sum 2139 1235 391 93651 41409 7319 bravais-lattice index = 14 lattice parameter (alat) = 11.3148 a.u. unit-cell volume = 950.3600 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 11.314786 celldm(2)= 1.000000 celldm(3)= 1.015444 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.763261 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.763261 0.646090 0.000000 ) a(3) = ( 0.000000 0.000000 1.015444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.181354 -0.000000 ) b(2) = ( 0.000000 1.547772 -0.000000 ) b(3) = ( 0.000000 0.000000 0.984791 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5077221 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2461977), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4923953), wk = 0.0069444 k( 4) = ( 0.0000000 0.2579620 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.2579620 0.2461977), wk = 0.0277778 k( 6) = ( 0.0000000 0.2579620 -0.4923953), wk = 0.0138889 k( 7) = ( 0.0000000 0.5159240 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.5159240 0.2461977), wk = 0.0277778 k( 9) = ( 0.0000000 0.5159240 -0.4923953), wk = 0.0138889 k( 10) = ( 0.0000000 -0.7738860 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.7738860 0.2461977), wk = 0.0138889 k( 12) = ( 0.0000000 -0.7738860 -0.4923953), wk = 0.0069444 k( 13) = ( 0.1666667 0.1968924 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1968924 0.2461977), wk = 0.0277778 k( 15) = ( 0.1666667 0.1968924 -0.4923953), wk = 0.0138889 k( 16) = ( 0.1666667 0.4548544 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.4548544 0.2461977), wk = 0.0277778 k( 18) = ( 0.1666667 0.4548544 -0.4923953), wk = 0.0138889 k( 19) = ( 0.1666667 0.7128164 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.7128164 0.2461977), wk = 0.0277778 k( 21) = ( 0.1666667 0.7128164 -0.4923953), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5769936 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5769936 0.2461977), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5769936 -0.4923953), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3190316 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3190316 0.2461977), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3190316 -0.4923953), wk = 0.0138889 k( 28) = ( 0.1666667 -0.0610696 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.0610696 0.2461977), wk = 0.0277778 k( 30) = ( 0.1666667 -0.0610696 -0.4923953), wk = 0.0138889 k( 31) = ( 0.3333333 0.3937848 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.3937848 0.2461977), wk = 0.0277778 k( 33) = ( 0.3333333 0.3937848 -0.4923953), wk = 0.0138889 k( 34) = ( 0.3333333 0.6517467 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.6517467 0.2461977), wk = 0.0277778 k( 36) = ( 0.3333333 0.6517467 -0.4923953), wk = 0.0138889 k( 37) = ( 0.3333333 0.9097087 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.9097087 0.2461977), wk = 0.0277778 k( 39) = ( 0.3333333 0.9097087 -0.4923953), wk = 0.0138889 k( 40) = ( 0.3333333 -0.3801012 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.3801012 0.2461977), wk = 0.0277778 k( 42) = ( 0.3333333 -0.3801012 -0.4923953), wk = 0.0138889 k( 43) = ( 0.3333333 -0.1221392 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.1221392 0.2461977), wk = 0.0277778 k( 45) = ( 0.3333333 -0.1221392 -0.4923953), wk = 0.0138889 k( 46) = ( 0.3333333 0.1358228 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.1358228 0.2461977), wk = 0.0277778 k( 48) = ( 0.3333333 0.1358228 -0.4923953), wk = 0.0138889 k( 49) = ( -0.5000000 -0.5906771 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.5906771 0.2461977), wk = 0.0138889 k( 51) = ( -0.5000000 -0.5906771 -0.4923953), wk = 0.0069444 k( 52) = ( -0.5000000 -0.3327152 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.3327152 0.2461977), wk = 0.0277778 k( 54) = ( -0.5000000 -0.3327152 -0.4923953), wk = 0.0138889 k( 55) = ( -0.5000000 -0.0747532 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 -0.0747532 0.2461977), wk = 0.0277778 k( 57) = ( -0.5000000 -0.0747532 -0.4923953), wk = 0.0138889 k( 58) = ( -0.5000000 -1.3645631 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -1.3645631 0.2461977), wk = 0.0138889 k( 60) = ( -0.5000000 -1.3645631 -0.4923953), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 93651 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 41409 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 300, 58) NL pseudopotentials 0.31 Mb ( 150, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2601) G-vector shells 0.01 Mb ( 1330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 300, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.95424, renormalised to 48.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 21.3 secs total energy = -254.43828120 Ry Harris-Foulkes estimate = -255.61657871 Ry estimated scf accuracy < 1.60255340 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 4.8 total cpu time spent up to now is 37.9 secs total energy = -254.73977212 Ry Harris-Foulkes estimate = -255.89119637 Ry estimated scf accuracy < 2.65751967 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 4.1 total cpu time spent up to now is 52.0 secs total energy = -255.17132695 Ry Harris-Foulkes estimate = -255.20478339 Ry estimated scf accuracy < 0.07962495 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 5.0 total cpu time spent up to now is 69.1 secs total energy = -255.24975284 Ry Harris-Foulkes estimate = -255.25783707 Ry estimated scf accuracy < 0.02668089 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 2.4 total cpu time spent up to now is 80.0 secs total energy = -255.24998705 Ry Harris-Foulkes estimate = -255.25166069 Ry estimated scf accuracy < 0.00597613 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.6 total cpu time spent up to now is 93.9 secs total energy = -255.25197810 Ry Harris-Foulkes estimate = -255.25226332 Ry estimated scf accuracy < 0.00072377 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.6 total cpu time spent up to now is 107.9 secs total energy = -255.25208595 Ry Harris-Foulkes estimate = -255.25210291 Ry estimated scf accuracy < 0.00006202 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.7 total cpu time spent up to now is 121.9 secs total energy = -255.25209933 Ry Harris-Foulkes estimate = -255.25210644 Ry estimated scf accuracy < 0.00001994 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 2.2 total cpu time spent up to now is 132.8 secs total energy = -255.25209972 Ry Harris-Foulkes estimate = -255.25210129 Ry estimated scf accuracy < 0.00000348 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 148.6 secs total energy = -255.25210209 Ry Harris-Foulkes estimate = -255.25210264 Ry estimated scf accuracy < 0.00000181 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-09, avg # of iterations = 1.0 total cpu time spent up to now is 158.6 secs total energy = -255.25210195 Ry Harris-Foulkes estimate = -255.25210216 Ry estimated scf accuracy < 0.00000064 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 172.7 secs total energy = -255.25210219 Ry Harris-Foulkes estimate = -255.25210221 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-11, avg # of iterations = 3.6 total cpu time spent up to now is 188.5 secs total energy = -255.25210220 Ry Harris-Foulkes estimate = -255.25210221 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 198.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5207 PWs) bands (ev): -22.3061 -22.3061 -22.2635 -22.2635 -16.1898 -16.1898 -16.1623 -16.1623 -13.3755 -13.3755 -12.9137 -12.9137 -7.0992 -7.0992 -6.9237 -6.9237 -6.3417 -6.3417 -6.1318 -6.1318 -6.0907 -6.0907 -5.9857 -5.9857 -4.2330 -4.2330 -4.1259 -4.1259 -2.7400 -2.7400 -1.0559 -1.0559 -0.7876 -0.7876 0.8831 0.8831 1.0831 1.0831 1.1779 1.1779 1.6623 1.6623 1.9246 1.9246 2.1136 2.1136 2.2207 2.2207 4.5941 4.5941 8.6984 8.6984 9.1576 9.1576 9.4550 9.4550 10.1322 10.1322 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 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 0.2462 ( 5183 PWs) bands (ev): -22.2991 -22.2991 -22.2690 -22.2690 -16.1914 -16.1914 -16.1721 -16.1721 -13.3136 -13.3136 -12.9875 -12.9875 -7.0532 -7.0532 -6.9320 -6.9320 -6.2776 -6.2776 -6.1218 -6.1218 -6.0815 -6.0815 -5.9916 -5.9916 -4.2262 -4.2262 -4.1500 -4.1500 -2.4332 -2.4332 -1.1881 -1.1881 -0.7867 -0.7867 0.1502 0.1502 1.0601 1.0601 1.0781 1.0781 1.7255 1.7255 1.9529 1.9529 2.0714 2.0714 2.0941 2.0941 5.5086 5.5086 8.5733 8.5733 8.9425 8.9425 9.5139 9.5139 10.0673 10.0674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4924 ( 5174 PWs) bands (ev): -22.2834 -22.2834 -22.2834 -22.2834 -16.1875 -16.1875 -16.1875 -16.1875 -13.1564 -13.1564 -13.1564 -13.1564 -6.9747 -6.9747 -6.9747 -6.9747 -6.1647 -6.1647 -6.1647 -6.1647 -6.0303 -6.0303 -6.0303 -6.0303 -4.1967 -4.1967 -4.1967 -4.1967 -1.7025 -1.7025 -1.7025 -1.7025 -0.6240 -0.6240 -0.6240 -0.6240 0.9680 0.9680 0.9680 0.9680 1.8803 1.8803 1.8803 1.8803 2.0213 2.0213 2.0213 2.0213 7.1485 7.1485 7.1485 7.1485 9.2688 9.2688 9.2688 9.2688 10.4775 10.4775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580-0.0000 ( 5185 PWs) bands (ev): -22.2970 -22.2970 -22.2603 -22.2603 -16.1510 -16.1510 -16.1274 -16.1273 -13.4449 -13.4449 -12.9715 -12.9714 -7.1295 -7.1093 -6.9670 -6.9540 -6.3734 -6.3482 -6.2341 -6.2158 -6.1092 -6.0946 -6.0528 -6.0369 -4.1688 -4.1511 -4.0942 -4.0911 -2.5649 -2.5586 -1.0903 -1.0778 -0.8454 -0.8272 0.8713 0.8785 1.1103 1.1141 1.1669 1.1771 1.6410 1.6477 1.8176 1.8194 2.0649 2.0671 2.1732 2.1746 4.8699 4.8719 8.8068 8.8076 9.2740 9.2779 9.4464 9.4509 10.2517 10.2596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580 0.2462 ( 5182 PWs) bands (ev): -22.2909 -22.2909 -22.2650 -22.2650 -16.1531 -16.1531 -16.1365 -16.1365 -13.3815 -13.3814 -13.0473 -13.0472 -7.0862 -7.0695 -6.9701 -6.9632 -6.3089 -6.2885 -6.2078 -6.1874 -6.1218 -6.1079 -6.0533 -6.0425 -4.1479 -4.1347 -4.0998 -4.0963 -2.2854 -2.2810 -1.1857 -1.1782 -0.8505 -0.8364 0.1416 0.1449 1.0496 1.0570 1.0695 1.0749 1.7085 1.7130 1.8647 1.8663 2.0275 2.0311 2.0794 2.0825 5.7249 5.7253 8.6492 8.6553 9.1502 9.1511 9.5596 9.5638 10.3173 10.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580-0.4924 ( 5176 PWs) bands (ev): -22.2773 -22.2773 -22.2773 -22.2773 -16.1505 -16.1505 -16.1504 -16.1504 -13.2208 -13.2208 -13.2202 -13.2202 -7.0116 -7.0116 -6.9991 -6.9991 -6.2116 -6.2116 -6.1906 -6.1906 -6.0966 -6.0966 -6.0822 -6.0822 -4.1257 -4.1257 -4.1044 -4.1044 -1.6046 -1.6046 -1.5979 -1.5979 -0.6912 -0.6912 -0.6778 -0.6778 0.9524 0.9524 0.9573 0.9573 1.8401 1.8401 1.8574 1.8574 1.9823 1.9823 1.9955 1.9955 7.2956 7.2956 7.2995 7.2995 9.5358 9.5358 9.5480 9.5480 10.5502 10.5511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5159-0.0000 ( 5175 PWs) bands (ev): -22.2771 -22.2771 -22.2555 -22.2555 -16.0636 -16.0636 -16.0527 -16.0526 -13.5998 -13.5997 -13.0957 -13.0955 -7.1543 -7.1282 -7.0347 -7.0178 -6.3773 -6.3512 -6.3164 -6.2886 -6.1793 -6.1636 -6.1260 -6.1185 -4.2524 -4.2360 -3.9362 -3.9347 -2.2097 -2.2037 -1.2833 -1.2727 -1.1032 -1.0903 0.9497 0.9563 1.1511 1.1607 1.1768 1.1895 1.7315 1.7438 1.8189 1.8235 2.0613 2.0676 2.0900 2.0952 5.2542 5.2561 8.9424 8.9464 9.1452 9.1479 9.3541 9.3570 10.0463 10.0497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5159 0.2462 ( 5175 PWs) bands (ev): -22.2733 -22.2733 -22.2580 -22.2580 -16.0676 -16.0676 -16.0599 -16.0599 -13.5323 -13.5322 -13.1766 -13.1764 -7.1200 -7.0982 -7.0325 -7.0219 -6.3427 -6.3210 -6.2683 -6.2516 -6.1966 -6.1788 -6.1130 -6.1037 -4.1772 -4.1637 -3.9654 -3.9629 -1.9638 -1.9574 -1.3216 -1.3150 -1.1138 -1.1040 0.2183 0.2224 1.0315 1.0373 1.0568 1.0622 1.7927 1.7998 1.8634 1.8662 2.0514 2.0544 2.0686 2.0715 6.0338 6.0344 8.6410 8.6477 9.4170 9.4228 9.6772 9.6824 10.1570 10.1591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5159-0.4924 ( 5156 PWs) bands (ev): -22.2650 -22.2650 -22.2650 -22.2650 -16.0694 -16.0694 -16.0693 -16.0693 -13.3613 -13.3613 -13.3607 -13.3607 -7.0594 -7.0594 -7.0467 -7.0467 -6.2865 -6.2865 -6.2650 -6.2650 -6.1378 -6.1378 -6.1223 -6.1223 -4.0586 -4.0586 -4.0350 -4.0350 -1.4672 -1.4672 -1.4538 -1.4538 -0.8355 -0.8355 -0.8259 -0.8259 0.9159 0.9159 0.9196 0.9196 1.8812 1.8812 1.8930 1.8930 2.0188 2.0188 2.0279 2.0279 7.4879 7.4879 7.4911 7.4911 9.9391 9.9391 9.9557 9.9557 10.5756 10.5768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7739 0.0000 ( 5154 PWs) bands (ev): -22.2638 -22.2638 -22.2566 -22.2566 -16.0139 -16.0139 -16.0126 -16.0126 -13.6861 -13.6861 -13.1622 -13.1622 -7.1446 -7.1446 -7.0552 -7.0552 -6.3857 -6.3857 -6.2513 -6.2513 -6.2028 -6.2028 -6.1742 -6.1742 -4.3027 -4.3027 -3.9064 -3.9064 -1.9819 -1.9819 -1.4160 -1.4160 -1.3466 -1.3466 1.0547 1.0547 1.1656 1.1656 1.1815 1.1815 1.8418 1.8418 1.9268 1.9268 1.9857 1.9857 2.1383 2.1383 5.3974 5.3974 8.8190 8.8190 8.9872 8.9872 9.6085 9.6085 10.2973 10.2973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7739 0.2462 ( 5162 PWs) bands (ev): -22.2620 -22.2620 -22.2570 -22.2570 -16.0194 -16.0194 -16.0185 -16.0184 -13.6159 -13.6159 -13.2463 -13.2462 -7.1220 -7.1139 -7.0557 -7.0511 -6.3591 -6.3531 -6.2671 -6.2560 -6.1790 -6.1769 -6.1427 -6.1426 -4.2158 -4.2090 -3.9463 -3.9443 -1.7173 -1.7150 -1.4305 -1.4303 -1.3921 -1.3906 0.3125 0.3144 1.0172 1.0198 1.0310 1.0330 1.8854 1.8854 1.9783 1.9786 2.0109 2.0117 2.1340 2.1343 6.1484 6.1485 8.5719 8.5756 9.3822 9.3881 9.9009 9.9033 10.1952 10.1986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7739-0.4924 ( 5168 PWs) bands (ev): -22.2588 -22.2588 -22.2588 -22.2588 -16.0246 -16.0246 -16.0246 -16.0246 -13.4379 -13.4379 -13.4379 -13.4379 -7.0765 -7.0765 -7.0673 -7.0673 -6.3122 -6.3122 -6.2992 -6.2992 -6.1238 -6.1238 -6.1236 -6.1236 -4.0576 -4.0576 -4.0520 -4.0520 -1.4582 -1.4582 -1.4555 -1.4555 -0.8698 -0.8698 -0.8655 -0.8655 0.8882 0.8882 0.8883 0.8883 1.9626 1.9626 1.9627 1.9627 2.0704 2.0704 2.0713 2.0713 7.5478 7.5478 7.5495 7.5495 10.0360 10.0360 10.0385 10.0385 10.4820 10.4828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1969-0.0000 ( 5185 PWs) bands (ev): -22.2970 -22.2970 -22.2603 -22.2603 -16.1510 -16.1510 -16.1274 -16.1273 -13.4449 -13.4449 -12.9715 -12.9714 -7.1295 -7.1093 -6.9670 -6.9540 -6.3734 -6.3482 -6.2341 -6.2158 -6.1092 -6.0946 -6.0528 -6.0369 -4.1688 -4.1511 -4.0942 -4.0911 -2.5649 -2.5586 -1.0903 -1.0778 -0.8454 -0.8272 0.8713 0.8785 1.1103 1.1141 1.1669 1.1771 1.6410 1.6477 1.8176 1.8194 2.0649 2.0671 2.1732 2.1746 4.8699 4.8719 8.8068 8.8076 9.2740 9.2779 9.4464 9.4509 10.2518 10.2597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1969 0.2462 ( 5182 PWs) bands (ev): -22.2909 -22.2909 -22.2650 -22.2650 -16.1531 -16.1531 -16.1365 -16.1365 -13.3815 -13.3814 -13.0473 -13.0472 -7.0862 -7.0695 -6.9701 -6.9632 -6.3089 -6.2885 -6.2078 -6.1874 -6.1218 -6.1079 -6.0533 -6.0425 -4.1479 -4.1347 -4.0998 -4.0963 -2.2854 -2.2810 -1.1857 -1.1782 -0.8505 -0.8364 0.1416 0.1449 1.0496 1.0570 1.0695 1.0749 1.7085 1.7130 1.8647 1.8663 2.0275 2.0311 2.0794 2.0825 5.7249 5.7253 8.6492 8.6553 9.1502 9.1511 9.5596 9.5638 10.3173 10.3197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1969-0.4924 ( 5176 PWs) bands (ev): -22.2773 -22.2773 -22.2773 -22.2773 -16.1505 -16.1505 -16.1504 -16.1504 -13.2208 -13.2208 -13.2202 -13.2202 -7.0116 -7.0116 -6.9991 -6.9991 -6.2116 -6.2116 -6.1906 -6.1906 -6.0966 -6.0966 -6.0822 -6.0822 -4.1257 -4.1257 -4.1044 -4.1044 -1.6046 -1.6046 -1.5979 -1.5979 -0.6912 -0.6912 -0.6778 -0.6778 0.9524 0.9524 0.9573 0.9573 1.8401 1.8401 1.8574 1.8574 1.9823 1.9823 1.9955 1.9955 7.2956 7.2956 7.2995 7.2995 9.5358 9.5358 9.5480 9.5480 10.5493 10.5512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4549-0.0000 ( 5191 PWs) bands (ev): -22.2788 -22.2788 -22.2544 -22.2544 -16.0619 -16.0619 -16.0521 -16.0520 -13.5958 -13.5957 -13.0945 -13.0942 -7.1701 -7.1465 -7.0395 -7.0212 -6.3768 -6.3732 -6.3508 -6.3277 -6.1858 -6.1655 -6.1234 -6.1103 -4.2304 -4.2185 -3.9070 -3.9059 -2.1915 -2.1856 -1.2431 -1.2267 -1.0757 -1.0526 0.9463 0.9473 1.1611 1.1695 1.1799 1.1858 1.7053 1.7108 1.7624 1.7718 2.0467 2.0468 2.0662 2.0698 5.2428 5.2449 8.9320 8.9344 9.2443 9.2450 9.4880 9.4944 9.6360 9.6387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4549 0.2462 ( 5187 PWs) bands (ev): -22.2746 -22.2746 -22.2573 -22.2573 -16.0660 -16.0660 -16.0591 -16.0591 -13.5286 -13.5286 -13.1749 -13.1747 -7.1337 -7.1147 -7.0380 -7.0277 -6.3496 -6.3480 -6.2843 -6.2843 -6.2093 -6.1826 -6.1138 -6.1046 -4.1503 -4.1413 -3.9344 -3.9329 -1.9498 -1.9440 -1.2835 -1.2737 -1.0840 -1.0667 0.2147 0.2181 1.0377 1.0465 1.0575 1.0634 1.7791 1.7829 1.8022 1.8085 2.0238 2.0244 2.0535 2.0558 6.0191 6.0198 8.6984 8.7047 9.4865 9.4890 9.5688 9.5693 9.9773 9.9812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4549-0.4924 ( 5146 PWs) bands (ev): -22.2653 -22.2653 -22.2653 -22.2653 -16.0682 -16.0682 -16.0681 -16.0681 -13.3584 -13.3584 -13.3580 -13.3580 -7.0685 -7.0685 -7.0578 -7.0578 -6.3058 -6.3058 -6.2770 -6.2770 -6.1477 -6.1477 -6.1356 -6.1356 -4.0302 -4.0302 -4.0017 -4.0017 -1.4438 -1.4438 -1.4251 -1.4251 -0.8231 -0.8231 -0.8119 -0.8119 0.9211 0.9211 0.9257 0.9257 1.8467 1.8467 1.8613 1.8613 1.9946 1.9946 2.0026 2.0026 7.4777 7.4777 7.4814 7.4814 9.9978 9.9978 10.0214 10.0214 10.6063 10.6136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7128-0.0000 ( 5151 PWs) bands (ev): -22.2638 -22.2638 -22.2566 -22.2566 -16.0140 -16.0139 -16.0126 -16.0125 -13.6862 -13.6861 -13.1622 -13.1622 -7.1455 -7.1270 -7.0664 -7.0556 -6.3727 -6.3570 -6.2981 -6.2816 -6.2038 -6.1950 -6.1673 -6.1646 -4.2926 -4.2918 -3.9141 -3.9135 -1.9729 -1.9719 -1.4327 -1.4188 -1.3543 -1.3394 1.0550 1.0578 1.1614 1.1711 1.1774 1.1831 1.8478 1.8572 1.8957 1.9031 2.0150 2.0243 2.1200 2.1208 5.3966 5.3972 8.6964 8.6984 9.2261 9.2294 9.6430 9.6459 10.0290 10.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7128 0.2462 ( 5157 PWs) bands (ev): -22.2621 -22.2620 -22.2570 -22.2570 -16.0194 -16.0194 -16.0185 -16.0184 -13.6159 -13.6159 -13.2463 -13.2462 -7.1195 -7.1041 -7.0600 -7.0536 -6.3501 -6.3397 -6.2780 -6.2642 -6.1953 -6.1853 -6.1391 -6.1374 -4.2057 -4.2021 -3.9503 -3.9491 -1.7046 -1.7030 -1.4504 -1.4395 -1.3961 -1.3849 0.3136 0.3146 1.0151 1.0217 1.0274 1.0342 1.9015 1.9036 1.9418 1.9451 2.0513 2.0544 2.1111 2.1115 6.1475 6.1482 8.5599 8.5618 9.5123 9.5154 9.8415 9.8444 10.0238 10.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7128-0.4924 ( 5140 PWs) bands (ev): -22.2588 -22.2588 -22.2588 -22.2588 -16.0246 -16.0246 -16.0245 -16.0245 -13.4381 -13.4381 -13.4377 -13.4377 -7.0768 -7.0768 -7.0639 -7.0639 -6.3176 -6.3176 -6.2871 -6.2871 -6.1377 -6.1377 -6.1229 -6.1229 -4.0603 -4.0603 -4.0440 -4.0440 -1.4645 -1.4645 -1.4487 -1.4487 -0.8709 -0.8709 -0.8668 -0.8668 0.8866 0.8866 0.8887 0.8887 1.9691 1.9691 1.9760 1.9760 2.0609 2.0609 2.0622 2.0622 7.5472 7.5472 7.5497 7.5497 10.0269 10.0269 10.0329 10.0329 10.5372 10.5392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5770 0.0000 ( 5175 PWs) bands (ev): -22.2730 -22.2730 -22.2586 -22.2586 -16.0670 -16.0669 -16.0542 -16.0541 -13.6077 -13.6077 -13.0982 -13.0979 -7.1105 -7.0860 -7.0318 -7.0213 -6.3290 -6.3049 -6.2481 -6.2352 -6.1751 -6.1614 -6.1487 -6.1308 -4.2856 -4.2701 -4.0037 -4.0024 -2.2406 -2.2342 -1.3672 -1.3606 -1.1613 -1.1541 0.9495 0.9648 1.1514 1.1575 1.1721 1.1873 1.7711 1.7829 1.9384 1.9404 2.0863 2.0915 2.1467 2.1517 5.2781 5.2793 8.7410 8.7473 9.2516 9.2546 9.4882 9.4983 10.1014 10.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5770 0.2462 ( 5169 PWs) bands (ev): -22.2702 -22.2702 -22.2600 -22.2600 -16.0707 -16.0707 -16.0617 -16.0616 -13.5396 -13.5395 -13.1800 -13.1798 -7.0828 -7.0621 -7.0252 -7.0182 -6.2973 -6.2749 -6.2243 -6.2125 -6.1743 -6.1654 -6.1191 -6.1038 -4.2224 -4.2092 -4.0339 -4.0314 -1.9865 -1.9796 -1.4001 -1.3954 -1.1746 -1.1689 0.2258 0.2307 1.0258 1.0292 1.0463 1.0512 1.8275 1.8351 1.9701 1.9732 2.0808 2.0857 2.1256 2.1308 6.0633 6.0636 8.5403 8.5466 9.4173 9.4198 9.8661 9.8749 10.1540 10.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5770-0.4924 ( 5154 PWs) bands (ev): -22.2644 -22.2644 -22.2644 -22.2644 -16.0719 -16.0719 -16.0716 -16.0716 -13.3669 -13.3669 -13.3661 -13.3661 -7.0382 -7.0382 -7.0264 -7.0264 -6.2507 -6.2507 -6.2329 -6.2329 -6.1219 -6.1219 -6.0952 -6.0952 -4.1166 -4.1166 -4.1038 -4.1038 -1.5146 -1.5146 -1.5086 -1.5086 -0.8584 -0.8584 -0.8494 -0.8494 0.9049 0.9049 0.9069 0.9069 1.9359 1.9359 1.9445 1.9445 2.0767 2.0767 2.0889 2.0889 7.5087 7.5087 7.5115 7.5115 9.8409 9.8409 9.8480 9.8480 10.5319 10.5355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3190 0.0000 ( 5184 PWs) bands (ev): -22.2928 -22.2928 -22.2627 -22.2627 -16.1595 -16.1595 -16.1302 -16.1301 -13.4470 -13.4470 -12.9710 -12.9708 -7.1109 -7.0758 -6.9630 -6.9513 -6.3445 -6.2921 -6.2199 -6.1935 -6.1111 -6.0884 -6.0552 -6.0461 -4.1864 -4.1733 -4.0828 -4.0804 -2.5854 -2.5779 -1.1299 -1.1193 -0.8490 -0.8363 0.7978 0.8123 1.0891 1.0939 1.1318 1.1480 1.5730 1.5836 1.8927 1.8967 2.0892 2.0929 2.1935 2.1962 4.9835 4.9854 8.6008 8.6039 9.2983 9.3046 9.7807 9.7961 9.8832 9.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3190 0.2462 ( 5178 PWs) bands (ev): -22.2877 -22.2877 -22.2664 -22.2664 -16.1609 -16.1608 -16.1402 -16.1401 -13.3834 -13.3833 -13.0474 -13.0471 -7.0694 -7.0409 -6.9628 -6.9572 -6.2828 -6.2394 -6.1939 -6.1687 -6.1122 -6.0975 -6.0545 -6.0441 -4.1664 -4.1561 -4.0964 -4.0931 -2.2982 -2.2922 -1.2085 -1.2010 -0.8712 -0.8617 0.0855 0.0899 1.0245 1.0329 1.0546 1.0628 1.6430 1.6494 1.9111 1.9157 2.0403 2.0467 2.1071 2.1115 5.8291 5.8297 8.5348 8.5408 9.1927 9.1961 9.7315 9.7446 9.9852 9.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3190-0.4924 ( 5170 PWs) bands (ev): -22.2764 -22.2764 -22.2764 -22.2764 -16.1563 -16.1563 -16.1561 -16.1561 -13.2219 -13.2219 -13.2212 -13.2212 -6.9982 -6.9982 -6.9834 -6.9834 -6.1943 -6.1943 -6.1607 -6.1607 -6.0944 -6.0944 -6.0637 -6.0637 -4.1365 -4.1365 -4.1175 -4.1175 -1.6015 -1.6015 -1.5965 -1.5965 -0.7447 -0.7447 -0.7334 -0.7334 0.9384 0.9384 0.9428 0.9428 1.8018 1.8018 1.8147 1.8147 2.0288 2.0288 2.0402 2.0402 7.3732 7.3732 7.3766 7.3766 9.5142 9.5142 9.5249 9.5249 10.2959 10.2980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0611-0.0000 ( 5195 PWs) bands (ev): -22.3036 -22.3036 -22.2648 -22.2648 -16.1966 -16.1966 -16.1643 -16.1642 -13.3738 -13.3738 -12.9120 -12.9119 -7.1058 -7.0743 -6.9353 -6.9138 -6.3468 -6.3009 -6.1485 -6.1387 -6.1085 -6.0750 -5.9911 -5.9822 -4.2068 -4.2068 -4.1047 -4.1045 -2.7439 -2.7417 -1.0539 -1.0433 -0.7689 -0.7550 0.8026 0.8181 1.0677 1.0686 1.1487 1.1654 1.6016 1.6058 1.8890 1.8892 2.0956 2.0956 2.2255 2.2266 4.7184 4.7199 8.5377 8.5392 9.2254 9.2279 9.6236 9.6268 9.9964 10.0040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0611 0.2462 ( 5184 PWs) bands (ev): -22.2972 -22.2972 -22.2698 -22.2698 -16.1975 -16.1975 -16.1748 -16.1747 -13.3119 -13.3119 -12.9858 -12.9858 -7.0577 -7.0338 -6.9379 -6.9244 -6.2798 -6.2429 -6.1364 -6.1226 -6.0895 -6.0741 -5.9975 -5.9927 -4.2003 -4.2003 -4.1275 -4.1274 -2.4353 -2.4336 -1.1734 -1.1670 -0.7806 -0.7711 0.0971 0.0993 1.0347 1.0440 1.0592 1.0686 1.6750 1.6779 1.9199 1.9201 2.0591 2.0592 2.0798 2.0799 5.6121 5.6134 8.5085 8.5089 8.9890 8.9897 9.5349 9.5387 9.9917 9.9954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0611-0.4924 ( 5188 PWs) bands (ev): -22.2828 -22.2828 -22.2828 -22.2828 -16.1919 -16.1919 -16.1918 -16.1918 -13.1548 -13.1548 -13.1548 -13.1548 -6.9732 -6.9732 -6.9680 -6.9680 -6.1606 -6.1606 -6.1524 -6.1524 -6.0366 -6.0366 -6.0351 -6.0351 -4.1721 -4.1721 -4.1721 -4.1721 -1.6906 -1.6906 -1.6893 -1.6893 -0.6490 -0.6490 -0.6471 -0.6471 0.9553 0.9553 0.9579 0.9579 1.8492 1.8492 1.8502 1.8502 1.9944 1.9944 1.9944 1.9944 7.2241 7.2241 7.2270 7.2270 9.2493 9.2493 9.2507 9.2507 10.3584 10.3594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3938-0.0000 ( 5175 PWs) bands (ev): -22.2771 -22.2771 -22.2555 -22.2555 -16.0636 -16.0636 -16.0527 -16.0526 -13.5998 -13.5997 -13.0957 -13.0955 -7.1543 -7.1282 -7.0347 -7.0178 -6.3773 -6.3512 -6.3164 -6.2886 -6.1793 -6.1636 -6.1260 -6.1185 -4.2524 -4.2360 -3.9362 -3.9347 -2.2097 -2.2037 -1.2833 -1.2727 -1.1032 -1.0903 0.9497 0.9563 1.1511 1.1607 1.1768 1.1895 1.7315 1.7438 1.8189 1.8235 2.0613 2.0676 2.0900 2.0952 5.2542 5.2561 8.9424 8.9464 9.1452 9.1479 9.3541 9.3570 10.0463 10.0497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3938 0.2462 ( 5175 PWs) bands (ev): -22.2733 -22.2733 -22.2580 -22.2580 -16.0676 -16.0676 -16.0599 -16.0599 -13.5323 -13.5322 -13.1766 -13.1764 -7.1200 -7.0982 -7.0325 -7.0219 -6.3427 -6.3210 -6.2683 -6.2516 -6.1966 -6.1788 -6.1130 -6.1037 -4.1772 -4.1637 -3.9654 -3.9629 -1.9638 -1.9574 -1.3216 -1.3150 -1.1138 -1.1040 0.2183 0.2224 1.0315 1.0373 1.0568 1.0622 1.7927 1.7998 1.8634 1.8662 2.0514 2.0544 2.0686 2.0715 6.0338 6.0344 8.6410 8.6477 9.4170 9.4228 9.6772 9.6824 10.1570 10.1591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3938-0.4924 ( 5156 PWs) bands (ev): -22.2650 -22.2650 -22.2650 -22.2650 -16.0694 -16.0694 -16.0693 -16.0693 -13.3613 -13.3613 -13.3607 -13.3607 -7.0594 -7.0594 -7.0467 -7.0467 -6.2865 -6.2865 -6.2650 -6.2650 -6.1378 -6.1378 -6.1223 -6.1223 -4.0586 -4.0586 -4.0350 -4.0350 -1.4672 -1.4672 -1.4538 -1.4538 -0.8355 -0.8355 -0.8259 -0.8259 0.9159 0.9159 0.9196 0.9196 1.8812 1.8812 1.8930 1.8930 2.0188 2.0188 2.0279 2.0279 7.4879 7.4879 7.4911 7.4911 9.9391 9.9391 9.9557 9.9557 10.5770 10.5902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6517-0.0000 ( 5151 PWs) bands (ev): -22.2638 -22.2638 -22.2566 -22.2566 -16.0140 -16.0139 -16.0126 -16.0125 -13.6862 -13.6861 -13.1622 -13.1622 -7.1455 -7.1270 -7.0664 -7.0556 -6.3727 -6.3570 -6.2981 -6.2816 -6.2038 -6.1950 -6.1673 -6.1646 -4.2926 -4.2918 -3.9141 -3.9135 -1.9729 -1.9719 -1.4327 -1.4188 -1.3543 -1.3394 1.0550 1.0578 1.1614 1.1711 1.1774 1.1831 1.8478 1.8572 1.8957 1.9031 2.0150 2.0243 2.1200 2.1208 5.3966 5.3972 8.6964 8.6984 9.2261 9.2294 9.6430 9.6459 10.0290 10.0352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6517 0.2462 ( 5157 PWs) bands (ev): -22.2621 -22.2620 -22.2570 -22.2570 -16.0194 -16.0194 -16.0185 -16.0184 -13.6159 -13.6159 -13.2463 -13.2462 -7.1195 -7.1041 -7.0600 -7.0536 -6.3501 -6.3397 -6.2780 -6.2642 -6.1953 -6.1853 -6.1391 -6.1374 -4.2057 -4.2021 -3.9503 -3.9491 -1.7046 -1.7030 -1.4504 -1.4395 -1.3961 -1.3849 0.3136 0.3146 1.0151 1.0217 1.0274 1.0342 1.9015 1.9036 1.9418 1.9451 2.0513 2.0544 2.1111 2.1115 6.1475 6.1482 8.5599 8.5618 9.5123 9.5154 9.8415 9.8444 10.0238 10.0289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6517-0.4924 ( 5140 PWs) bands (ev): -22.2588 -22.2588 -22.2588 -22.2588 -16.0246 -16.0246 -16.0245 -16.0245 -13.4381 -13.4381 -13.4377 -13.4377 -7.0768 -7.0768 -7.0639 -7.0639 -6.3176 -6.3176 -6.2871 -6.2871 -6.1377 -6.1377 -6.1229 -6.1229 -4.0603 -4.0603 -4.0440 -4.0440 -1.4645 -1.4645 -1.4487 -1.4487 -0.8709 -0.8709 -0.8668 -0.8668 0.8866 0.8866 0.8887 0.8887 1.9691 1.9691 1.9760 1.9760 2.0609 2.0609 2.0622 2.0622 7.5472 7.5472 7.5497 7.5497 10.0269 10.0269 10.0329 10.0329 10.5377 10.5406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9097-0.0000 ( 5166 PWs) bands (ev): -22.2700 -22.2700 -22.2611 -22.2611 -16.0686 -16.0685 -16.0549 -16.0549 -13.6117 -13.6117 -13.0994 -13.0991 -7.0641 -7.0601 -7.0430 -7.0393 -6.2650 -6.2593 -6.2508 -6.2077 -6.1901 -6.1692 -6.1655 -6.1314 -4.2899 -4.2885 -4.0445 -4.0436 -2.2529 -2.2462 -1.4118 -1.4023 -1.1938 -1.1788 0.9466 0.9653 1.1569 1.1612 1.1688 1.1855 1.7911 1.8018 1.9947 1.9969 2.0978 2.1018 2.1742 2.1796 5.2905 5.2913 8.6509 8.6557 9.4163 9.4232 9.5208 9.5220 9.8759 9.8900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9097 0.2462 ( 5155 PWs) bands (ev): -22.2680 -22.2680 -22.2617 -22.2617 -16.0722 -16.0722 -16.0626 -16.0625 -13.5432 -13.5431 -13.1817 -13.1815 -7.0459 -7.0416 -7.0293 -7.0285 -6.2541 -6.2411 -6.2195 -6.2023 -6.1610 -6.1578 -6.1293 -6.1032 -4.2349 -4.2344 -4.0730 -4.0720 -1.9948 -1.9880 -1.4416 -1.4342 -1.2079 -1.1948 0.2297 0.2348 1.0276 1.0319 1.0357 1.0393 1.8456 1.8531 2.0175 2.0228 2.0943 2.1001 2.1571 2.1624 6.0780 6.0781 8.4972 8.5018 9.5631 9.5645 9.6707 9.6730 10.1523 10.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9097-0.4924 ( 5164 PWs) bands (ev): -22.2641 -22.2641 -22.2641 -22.2641 -16.0731 -16.0731 -16.0728 -16.0728 -13.3697 -13.3697 -13.3687 -13.3687 -7.0256 -7.0256 -7.0178 -7.0178 -6.2358 -6.2358 -6.2093 -6.2093 -6.1170 -6.1170 -6.0822 -6.0822 -4.1454 -4.1454 -4.1403 -4.1403 -1.5410 -1.5410 -1.5323 -1.5323 -0.8690 -0.8690 -0.8595 -0.8595 0.8992 0.8992 0.9003 0.9003 1.9575 1.9575 1.9655 1.9655 2.1092 2.1092 2.1235 2.1235 7.5191 7.5191 7.5222 7.5222 9.7984 9.7984 9.8012 9.8012 10.4977 10.5052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3801 0.0000 ( 5169 PWs) bands (ev): -22.2877 -22.2877 -22.2661 -22.2661 -16.1676 -16.1675 -16.1335 -16.1334 -13.4492 -13.4492 -12.9706 -12.9702 -7.0762 -7.0562 -6.9633 -6.9492 -6.2873 -6.2588 -6.2021 -6.1682 -6.1266 -6.0893 -6.0571 -6.0392 -4.2019 -4.1938 -4.0762 -4.0746 -2.6054 -2.5982 -1.1689 -1.1624 -0.8578 -0.8479 0.7387 0.7537 1.0773 1.0831 1.0959 1.1112 1.5731 1.5856 1.8915 1.8953 2.1172 2.1209 2.2096 2.2133 5.0958 5.0970 8.5139 8.5171 9.3589 9.3686 9.4644 9.4689 10.0740 10.0877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3801 0.2462 ( 5168 PWs) bands (ev): -22.2838 -22.2838 -22.2685 -22.2685 -16.1682 -16.1682 -16.1442 -16.1441 -13.3853 -13.3852 -13.0475 -13.0471 -7.0401 -7.0241 -6.9610 -6.9493 -6.2346 -6.2114 -6.1787 -6.1512 -6.1063 -6.0875 -6.0559 -6.0340 -4.1837 -4.1765 -4.0974 -4.0948 -2.3105 -2.3041 -1.2340 -1.2288 -0.8935 -0.8853 0.0351 0.0398 1.0000 1.0084 1.0479 1.0524 1.6319 1.6397 1.9046 1.9092 2.0763 2.0817 2.1081 2.1124 5.9314 5.9319 8.4688 8.4739 9.3047 9.3120 9.5702 9.5787 9.9125 9.9199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3801-0.4924 ( 5170 PWs) bands (ev): -22.2755 -22.2755 -22.2755 -22.2755 -16.1620 -16.1620 -16.1617 -16.1617 -13.2231 -13.2231 -13.2223 -13.2223 -6.9825 -6.9825 -6.9713 -6.9713 -6.1762 -6.1762 -6.1352 -6.1352 -6.0896 -6.0896 -6.0393 -6.0393 -4.1492 -4.1492 -4.1325 -4.1325 -1.5998 -1.5998 -1.5948 -1.5948 -0.7981 -0.7981 -0.7878 -0.7878 0.9267 0.9267 0.9296 0.9296 1.7946 1.7946 1.8066 1.8066 2.0389 2.0389 2.0525 2.0525 7.4488 7.4488 7.4513 7.4513 9.5207 9.5207 9.5298 9.5298 10.0737 10.0770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1221 0.0000 ( 5173 PWs) bands (ev): -22.2978 -22.2978 -22.2682 -22.2682 -16.2094 -16.2094 -16.1690 -16.1688 -13.3703 -13.3703 -12.9084 -12.9083 -7.0906 -7.0563 -6.9378 -6.9133 -6.3164 -6.2662 -6.1635 -6.1615 -6.1152 -6.0700 -5.9924 -5.9840 -4.1532 -4.1532 -4.0637 -4.0636 -2.7501 -2.7480 -1.0322 -1.0222 -0.7216 -0.7081 0.6726 0.6856 1.0343 1.0414 1.0470 1.0666 1.5519 1.5550 1.8196 1.8197 2.0581 2.0582 2.2346 2.2355 4.9421 4.9434 8.3974 8.3997 9.2687 9.2699 9.4048 9.4143 10.3486 10.3584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1221 0.2462 ( 5172 PWs) bands (ev): -22.2928 -22.2928 -22.2718 -22.2718 -16.2092 -16.2092 -16.1806 -16.1805 -13.3085 -13.3085 -12.9824 -12.9824 -7.0452 -7.0195 -6.9369 -6.9214 -6.2516 -6.2108 -6.1505 -6.1409 -6.0886 -6.0646 -6.0039 -5.9987 -4.1477 -4.1477 -4.0838 -4.0837 -2.4387 -2.4370 -1.1330 -1.1258 -0.7599 -0.7493 -0.0120 -0.0099 0.9727 0.9781 1.0420 1.0477 1.6045 1.6068 1.8552 1.8553 2.0223 2.0223 2.0616 2.0617 5.8047 5.8059 8.4296 8.4309 9.1123 9.1146 9.3549 9.3583 9.9763 9.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1221-0.4924 ( 5178 PWs) bands (ev): -22.2816 -22.2816 -22.2816 -22.2816 -16.2006 -16.2006 -16.2006 -16.2006 -13.1515 -13.1515 -13.1515 -13.1515 -6.9655 -6.9655 -6.9604 -6.9604 -6.1465 -6.1465 -6.1392 -6.1392 -6.0426 -6.0426 -6.0419 -6.0419 -4.1230 -4.1230 -4.1230 -4.1230 -1.6644 -1.6644 -1.6631 -1.6631 -0.6999 -0.6999 -0.6978 -0.6978 0.9310 0.9310 0.9336 0.9336 1.7949 1.7949 1.7956 1.7956 1.9409 1.9409 1.9409 1.9409 7.3673 7.3673 7.3699 7.3699 9.2417 9.2417 9.2431 9.2431 10.0946 10.0953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1358-0.0000 ( 5184 PWs) bands (ev): -22.2928 -22.2928 -22.2627 -22.2627 -16.1595 -16.1595 -16.1302 -16.1301 -13.4470 -13.4470 -12.9710 -12.9708 -7.1109 -7.0758 -6.9630 -6.9513 -6.3445 -6.2921 -6.2199 -6.1935 -6.1111 -6.0884 -6.0552 -6.0461 -4.1864 -4.1733 -4.0828 -4.0804 -2.5854 -2.5779 -1.1299 -1.1193 -0.8490 -0.8363 0.7978 0.8123 1.0891 1.0939 1.1318 1.1480 1.5730 1.5836 1.8927 1.8967 2.0892 2.0929 2.1935 2.1962 4.9835 4.9854 8.6008 8.6039 9.2983 9.3046 9.7807 9.7961 9.8831 9.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1358 0.2462 ( 5178 PWs) bands (ev): -22.2877 -22.2877 -22.2664 -22.2664 -16.1609 -16.1608 -16.1402 -16.1401 -13.3834 -13.3833 -13.0474 -13.0471 -7.0694 -7.0409 -6.9628 -6.9572 -6.2828 -6.2394 -6.1939 -6.1687 -6.1122 -6.0975 -6.0545 -6.0441 -4.1664 -4.1561 -4.0964 -4.0931 -2.2982 -2.2922 -1.2085 -1.2010 -0.8712 -0.8617 0.0855 0.0899 1.0245 1.0329 1.0546 1.0628 1.6430 1.6494 1.9111 1.9157 2.0403 2.0467 2.1071 2.1115 5.8291 5.8297 8.5348 8.5408 9.1927 9.1961 9.7315 9.7446 9.9852 9.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1358-0.4924 ( 5170 PWs) bands (ev): -22.2764 -22.2764 -22.2764 -22.2764 -16.1563 -16.1563 -16.1561 -16.1561 -13.2219 -13.2219 -13.2212 -13.2212 -6.9982 -6.9982 -6.9834 -6.9834 -6.1943 -6.1943 -6.1607 -6.1607 -6.0944 -6.0944 -6.0637 -6.0637 -4.1365 -4.1365 -4.1175 -4.1175 -1.6015 -1.6015 -1.5965 -1.5965 -0.7447 -0.7447 -0.7334 -0.7334 0.9384 0.9384 0.9428 0.9428 1.8018 1.8018 1.8147 1.8147 2.0288 2.0288 2.0402 2.0402 7.3732 7.3732 7.3766 7.3766 9.5142 9.5142 9.5249 9.5249 10.2977 10.2986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5907 0.0000 ( 5154 PWs) bands (ev): -22.2638 -22.2638 -22.2566 -22.2566 -16.0139 -16.0139 -16.0126 -16.0126 -13.6861 -13.6861 -13.1622 -13.1622 -7.1446 -7.1446 -7.0552 -7.0552 -6.3857 -6.3857 -6.2513 -6.2513 -6.2028 -6.2028 -6.1742 -6.1742 -4.3027 -4.3027 -3.9064 -3.9064 -1.9819 -1.9819 -1.4160 -1.4160 -1.3466 -1.3466 1.0547 1.0547 1.1656 1.1656 1.1815 1.1815 1.8418 1.8418 1.9268 1.9268 1.9857 1.9857 2.1383 2.1383 5.3974 5.3974 8.8190 8.8190 8.9872 8.9872 9.6085 9.6085 10.2973 10.2973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5907 0.2462 ( 5162 PWs) bands (ev): -22.2620 -22.2620 -22.2570 -22.2570 -16.0194 -16.0194 -16.0185 -16.0184 -13.6159 -13.6159 -13.2463 -13.2462 -7.1220 -7.1139 -7.0557 -7.0511 -6.3591 -6.3531 -6.2671 -6.2560 -6.1790 -6.1769 -6.1427 -6.1426 -4.2158 -4.2090 -3.9463 -3.9443 -1.7173 -1.7150 -1.4305 -1.4303 -1.3921 -1.3906 0.3125 0.3144 1.0172 1.0198 1.0310 1.0330 1.8854 1.8854 1.9783 1.9786 2.0109 2.0117 2.1340 2.1343 6.1484 6.1485 8.5719 8.5756 9.3822 9.3881 9.9009 9.9033 10.1952 10.1987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5907-0.4924 ( 5168 PWs) bands (ev): -22.2588 -22.2588 -22.2588 -22.2588 -16.0246 -16.0246 -16.0246 -16.0246 -13.4379 -13.4379 -13.4379 -13.4379 -7.0765 -7.0765 -7.0673 -7.0673 -6.3122 -6.3122 -6.2992 -6.2992 -6.1238 -6.1238 -6.1236 -6.1236 -4.0576 -4.0576 -4.0520 -4.0520 -1.4582 -1.4582 -1.4555 -1.4555 -0.8698 -0.8698 -0.8655 -0.8655 0.8882 0.8882 0.8883 0.8883 1.9626 1.9626 1.9627 1.9627 2.0704 2.0704 2.0713 2.0713 7.5478 7.5478 7.5495 7.5495 10.0361 10.0361 10.0385 10.0385 10.4826 10.4882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3327 0.0000 ( 5175 PWs) bands (ev): -22.2730 -22.2730 -22.2586 -22.2586 -16.0670 -16.0669 -16.0542 -16.0541 -13.6077 -13.6077 -13.0982 -13.0979 -7.1105 -7.0860 -7.0318 -7.0213 -6.3290 -6.3049 -6.2481 -6.2352 -6.1751 -6.1614 -6.1487 -6.1308 -4.2856 -4.2701 -4.0037 -4.0024 -2.2406 -2.2342 -1.3672 -1.3606 -1.1613 -1.1541 0.9495 0.9648 1.1514 1.1575 1.1721 1.1873 1.7711 1.7829 1.9384 1.9404 2.0863 2.0915 2.1467 2.1517 5.2781 5.2793 8.7410 8.7473 9.2516 9.2546 9.4882 9.4983 10.1014 10.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3327 0.2462 ( 5169 PWs) bands (ev): -22.2702 -22.2702 -22.2600 -22.2600 -16.0707 -16.0707 -16.0617 -16.0616 -13.5396 -13.5395 -13.1800 -13.1798 -7.0828 -7.0621 -7.0252 -7.0182 -6.2973 -6.2749 -6.2243 -6.2125 -6.1743 -6.1654 -6.1191 -6.1038 -4.2224 -4.2092 -4.0339 -4.0314 -1.9865 -1.9796 -1.4001 -1.3954 -1.1746 -1.1689 0.2258 0.2307 1.0258 1.0292 1.0463 1.0512 1.8275 1.8351 1.9701 1.9732 2.0808 2.0857 2.1256 2.1308 6.0633 6.0636 8.5403 8.5466 9.4173 9.4198 9.8661 9.8749 10.1540 10.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3327-0.4924 ( 5154 PWs) bands (ev): -22.2644 -22.2644 -22.2644 -22.2644 -16.0719 -16.0719 -16.0716 -16.0716 -13.3669 -13.3669 -13.3661 -13.3661 -7.0382 -7.0382 -7.0264 -7.0264 -6.2507 -6.2507 -6.2329 -6.2329 -6.1219 -6.1219 -6.0952 -6.0952 -4.1166 -4.1166 -4.1038 -4.1038 -1.5146 -1.5146 -1.5086 -1.5086 -0.8584 -0.8584 -0.8494 -0.8494 0.9049 0.9049 0.9069 0.9069 1.9359 1.9359 1.9445 1.9445 2.0767 2.0767 2.0889 2.0889 7.5087 7.5087 7.5115 7.5115 9.8409 9.8409 9.8480 9.8480 10.5331 10.5380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0748 0.0000 ( 5169 PWs) bands (ev): -22.2877 -22.2877 -22.2661 -22.2661 -16.1676 -16.1675 -16.1335 -16.1334 -13.4492 -13.4492 -12.9706 -12.9702 -7.0762 -7.0562 -6.9633 -6.9492 -6.2873 -6.2588 -6.2021 -6.1682 -6.1266 -6.0893 -6.0571 -6.0392 -4.2019 -4.1938 -4.0762 -4.0746 -2.6054 -2.5982 -1.1689 -1.1624 -0.8578 -0.8479 0.7387 0.7537 1.0773 1.0831 1.0959 1.1112 1.5731 1.5856 1.8915 1.8953 2.1172 2.1209 2.2096 2.2133 5.0958 5.0970 8.5139 8.5171 9.3589 9.3686 9.4644 9.4689 10.0740 10.0878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0748 0.2462 ( 5168 PWs) bands (ev): -22.2838 -22.2838 -22.2685 -22.2685 -16.1682 -16.1682 -16.1442 -16.1441 -13.3853 -13.3852 -13.0475 -13.0471 -7.0401 -7.0241 -6.9610 -6.9493 -6.2346 -6.2114 -6.1787 -6.1512 -6.1063 -6.0875 -6.0559 -6.0340 -4.1837 -4.1765 -4.0974 -4.0948 -2.3105 -2.3041 -1.2340 -1.2288 -0.8935 -0.8853 0.0351 0.0398 1.0000 1.0084 1.0479 1.0524 1.6319 1.6397 1.9046 1.9092 2.0763 2.0817 2.1081 2.1124 5.9314 5.9319 8.4688 8.4739 9.3047 9.3119 9.5702 9.5787 9.9125 9.9199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0748-0.4924 ( 5170 PWs) bands (ev): -22.2755 -22.2755 -22.2755 -22.2755 -16.1620 -16.1620 -16.1617 -16.1617 -13.2231 -13.2231 -13.2223 -13.2223 -6.9825 -6.9825 -6.9713 -6.9713 -6.1762 -6.1762 -6.1352 -6.1352 -6.0896 -6.0896 -6.0393 -6.0393 -4.1492 -4.1492 -4.1325 -4.1325 -1.5998 -1.5998 -1.5948 -1.5948 -0.7981 -0.7981 -0.7878 -0.7878 0.9267 0.9267 0.9296 0.9296 1.7946 1.7946 1.8066 1.8066 2.0389 2.0389 2.0525 2.0525 7.4488 7.4488 7.4513 7.4513 9.5207 9.5207 9.5298 9.5298 10.0738 10.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3646 0.0000 ( 5168 PWs) bands (ev): -22.2943 -22.2943 -22.2705 -22.2705 -16.2155 -16.2155 -16.1715 -16.1715 -13.3685 -13.3685 -12.9066 -12.9066 -7.0668 -7.0668 -6.9250 -6.9250 -6.2784 -6.2784 -6.1720 -6.1720 -6.0888 -6.0888 -5.9884 -5.9884 -4.1256 -4.1256 -4.0441 -4.0441 -2.7526 -2.7526 -1.0131 -1.0131 -0.6934 -0.6934 0.6170 0.6170 0.9783 0.9783 1.0355 1.0355 1.5486 1.5486 1.7854 1.7854 2.0389 2.0389 2.2391 2.2391 5.0430 5.0430 8.3810 8.3810 9.0606 9.0606 9.5389 9.5389 10.4101 10.4102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3646 0.2462 ( 5176 PWs) bands (ev): -22.2901 -22.2901 -22.2733 -22.2733 -16.2148 -16.2148 -16.1837 -16.1837 -13.3068 -13.3068 -12.9807 -12.9807 -7.0269 -7.0269 -6.9274 -6.9274 -6.2193 -6.2193 -6.1528 -6.1528 -6.0712 -6.0712 -6.0036 -6.0036 -4.1209 -4.1209 -4.0626 -4.0626 -2.4400 -2.4400 -1.1058 -1.1058 -0.7443 -0.7443 -0.0687 -0.0687 0.9384 0.9384 1.0348 1.0348 1.5819 1.5819 1.8232 1.8232 2.0016 2.0016 2.0544 2.0544 5.8935 5.8935 8.4123 8.4123 9.1722 9.1722 9.2439 9.2439 10.0379 10.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3646-0.4924 ( 5216 PWs) bands (ev): -22.2810 -22.2810 -22.2810 -22.2810 -16.2050 -16.2050 -16.2050 -16.2050 -13.1499 -13.1499 -13.1499 -13.1499 -6.9595 -6.9595 -6.9595 -6.9595 -6.1383 -6.1383 -6.1383 -6.1383 -6.0423 -6.0423 -6.0423 -6.0423 -4.0987 -4.0987 -4.0987 -4.0987 -1.6501 -1.6501 -1.6501 -1.6501 -0.7257 -0.7257 -0.7257 -0.7257 0.9195 0.9195 0.9195 0.9195 1.7712 1.7712 1.7712 1.7712 1.9141 1.9141 1.9141 1.9141 7.4336 7.4336 7.4336 7.4336 9.2507 9.2507 9.2507 9.2507 9.9732 9.9732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4277 ev ! total energy = -255.25210219 Ry Harris-Foulkes estimate = -255.25210220 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.75510284 Ry hartree contribution = 64.07637220 Ry xc contribution = -72.64056950 Ry ewald contribution = -160.93280206 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RbH3O2.save init_run : 10.19s CPU 5.35s WALL ( 1 calls) electrons : 365.58s CPU 191.43s WALL ( 1 calls) Called by init_run: wfcinit : 9.12s CPU 4.73s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 313.66s CPU 163.97s WALL ( 14 calls) sum_band : 48.80s CPU 25.60s WALL ( 14 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.19s CPU 0.10s WALL ( 15 calls) newd : 2.80s CPU 1.68s WALL ( 15 calls) mix_rho : 0.12s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.39s WALL ( 1740 calls) cegterg : 306.42s CPU 160.26s WALL ( 840 calls) Called by sum_band: sum_band:bec : 7.57s CPU 3.80s WALL ( 840 calls) addusdens : 1.28s CPU 0.82s WALL ( 14 calls) Called by *egterg: h_psi : 199.97s CPU 105.29s WALL ( 3812 calls) s_psi : 9.12s CPU 4.65s WALL ( 3812 calls) g_psi : 0.23s CPU 0.15s WALL ( 2912 calls) cdiaghg : 76.66s CPU 39.70s WALL ( 3752 calls) cegterg:over : 10.10s CPU 5.14s WALL ( 2912 calls) cegterg:upda : 7.96s CPU 4.12s WALL ( 2912 calls) cegterg:last : 2.43s CPU 1.31s WALL ( 840 calls) cdiaghg:chol : 4.28s CPU 2.20s WALL ( 3752 calls) cdiaghg:inve : 2.47s CPU 1.32s WALL ( 3752 calls) cdiaghg:para : 4.20s CPU 2.23s WALL ( 7504 calls) Called by h_psi: h_psi:vloc : 177.59s CPU 93.76s WALL ( 3812 calls) h_psi:vnl : 21.90s CPU 11.27s WALL ( 3812 calls) add_vuspsi : 11.95s CPU 6.13s WALL ( 3812 calls) General routines calbec : 13.30s CPU 6.89s WALL ( 4652 calls) fft : 0.46s CPU 0.25s WALL ( 449 calls) ffts : 0.10s CPU 0.05s WALL ( 116 calls) fftw : 197.49s CPU 104.16s WALL ( 624920 calls) interpolate : 0.16s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 93.80s CPU 49.40s WALL ( 625485 calls) PWSCF : 6m20.88s CPU 3m23.76s WALL This run was terminated on: 4: 3:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=