Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:15 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 56 56 15 2662 2662 391 Max 57 57 16 2667 2667 400 Sum 2017 2017 559 95891 95891 14239 bravais-lattice index = 14 lattice parameter (alat) = 9.5620 a.u. unit-cell volume = 992.0686 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.562014 celldm(2)= 1.000000 celldm(3)= 1.310277 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.310277 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.763198 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Co 17.00 58.93320 Co( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1907994), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3815988), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1907994), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3815988), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1907994), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3815988), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1907994), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3815988), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1907994), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3815988), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1907994), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3815988), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1907994), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3815988), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1907994), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1907994), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1907994), wk = 0.0833333 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 = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 95891 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.43 Mb ( 690, 136) NL pseudopotentials 1.20 Mb ( 345, 228) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2664) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.73 Mb ( 690, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.95 Mb ( 228, 2, 136) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 113.99913, renormalised to 114.00000 Starting wfc are 132 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 23.3 secs total energy = -1277.89260051 Ry Harris-Foulkes estimate = -1282.01487545 Ry estimated scf accuracy < 5.20175047 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 3.1 total cpu time spent up to now is 42.4 secs total energy = -1276.23069693 Ry Harris-Foulkes estimate = -1291.24647105 Ry estimated scf accuracy < 53.67248740 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 59.2 secs total energy = -1280.24965005 Ry Harris-Foulkes estimate = -1281.68922047 Ry estimated scf accuracy < 8.51374034 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 71.1 secs total energy = -1280.94274881 Ry Harris-Foulkes estimate = -1281.09231133 Ry estimated scf accuracy < 0.59420860 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 2.6 total cpu time spent up to now is 84.9 secs total energy = -1280.98291182 Ry Harris-Foulkes estimate = -1281.87413935 Ry estimated scf accuracy < 23.59380961 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.8 total cpu time spent up to now is 97.4 secs total energy = -1280.90149471 Ry Harris-Foulkes estimate = -1281.10188820 Ry estimated scf accuracy < 7.17941144 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.3 secs total energy = -1281.02681560 Ry Harris-Foulkes estimate = -1281.03938038 Ry estimated scf accuracy < 0.48490478 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 121.4 secs total energy = -1281.01941933 Ry Harris-Foulkes estimate = -1281.02935117 Ry estimated scf accuracy < 0.33070670 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 133.4 secs total energy = -1281.02130460 Ry Harris-Foulkes estimate = -1281.02278314 Ry estimated scf accuracy < 0.04062293 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 1.4 total cpu time spent up to now is 145.9 secs total energy = -1281.02132868 Ry Harris-Foulkes estimate = -1281.02188273 Ry estimated scf accuracy < 0.00534116 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 2.1 total cpu time spent up to now is 158.9 secs total energy = -1281.02110635 Ry Harris-Foulkes estimate = -1281.02175714 Ry estimated scf accuracy < 0.03148996 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 171.9 secs total energy = -1281.02106860 Ry Harris-Foulkes estimate = -1281.02132100 Ry estimated scf accuracy < 0.00500663 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 1.2 total cpu time spent up to now is 183.9 secs total energy = -1281.02124992 Ry Harris-Foulkes estimate = -1281.02134090 Ry estimated scf accuracy < 0.00419729 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 195.8 secs total energy = -1281.02119953 Ry Harris-Foulkes estimate = -1281.02127365 Ry estimated scf accuracy < 0.00231378 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 207.6 secs total energy = -1281.02124038 Ry Harris-Foulkes estimate = -1281.02124409 Ry estimated scf accuracy < 0.00009339 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 219.6 secs total energy = -1281.02124187 Ry Harris-Foulkes estimate = -1281.02124193 Ry estimated scf accuracy < 0.00000270 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 231.5 secs total energy = -1281.02124190 Ry Harris-Foulkes estimate = -1281.02124190 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 1.0 total cpu time spent up to now is 243.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12041 PWs) bands (ev): -89.3719 -89.3719 -88.2054 -88.2054 -88.2048 -88.2048 -54.9975 -54.9975 -53.8666 -53.8666 -53.8653 -53.8653 -53.3009 -53.3009 -53.1897 -53.1897 -52.1746 -52.1746 -52.1732 -52.1732 -52.0749 -52.0749 -52.0733 -52.0733 -18.7968 -18.7968 -18.3032 -18.3032 -18.3010 -18.3010 -18.1948 -18.1948 -17.9202 -17.9202 -17.5238 -17.5238 -17.5226 -17.5226 -17.4574 -17.4574 -17.4526 -17.4526 -1.6552 -1.6552 -1.4044 -1.4044 -1.3753 -1.3753 -1.3716 -1.3716 -1.1753 -1.1753 -1.1730 -1.1730 -0.8555 -0.8555 -0.8491 -0.8491 -0.8283 -0.8283 -0.7521 -0.7521 -0.4068 -0.4068 -0.3963 -0.3963 -0.2761 -0.2761 0.1090 0.1090 0.1171 0.1171 0.1916 0.1916 1.2143 1.2143 1.2159 1.2159 1.3035 1.3035 1.3188 1.3188 1.9248 1.9248 1.9797 1.9797 2.2637 2.2637 2.2898 2.2898 2.3461 2.3461 2.3626 2.3626 2.3802 2.3802 2.8767 2.8767 2.9343 2.9343 3.0129 3.0129 3.0635 3.0635 3.0813 3.0813 3.2059 3.2059 3.2206 3.2206 3.2951 3.2951 3.5004 3.5004 3.6926 3.6926 3.7055 3.7055 4.1083 4.1083 4.1129 4.1129 5.5272 5.5272 5.5287 5.5287 7.4284 7.4284 9.3513 9.3513 12.6565 12.6565 15.4413 15.4413 15.5054 15.5054 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 0.9646 0.9646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1908 ( 12006 PWs) bands (ev): -89.3715 -89.3715 -88.2049 -88.2049 -88.2046 -88.2046 -54.9974 -54.9974 -53.8664 -53.8664 -53.8653 -53.8652 -53.3009 -53.3009 -53.1896 -53.1896 -52.1745 -52.1745 -52.1731 -52.1731 -52.0747 -52.0747 -52.0733 -52.0733 -18.7554 -18.7554 -18.3113 -18.3112 -18.3035 -18.3027 -18.3016 -18.3006 -17.8440 -17.8440 -17.5253 -17.5250 -17.5162 -17.5109 -17.4646 -17.4638 -17.4563 -17.4507 -1.7643 -1.7634 -1.4433 -1.4400 -1.4066 -1.4024 -1.3449 -1.3442 -1.2316 -1.2309 -1.1073 -1.1041 -0.9553 -0.9482 -0.8461 -0.8180 -0.7458 -0.7256 -0.6533 -0.6514 -0.5357 -0.5223 -0.2308 -0.2242 -0.0250 -0.0073 0.0497 0.0593 0.1091 0.1251 0.2916 0.3058 0.7782 0.7999 0.9501 0.9570 1.4354 1.4403 1.6876 1.6892 1.7234 1.7372 1.9528 1.9543 2.2496 2.2680 2.2732 2.2867 2.2893 2.2943 2.3397 2.3557 2.5062 2.5200 2.8259 2.9337 2.9343 2.9656 2.9774 2.9992 3.0021 3.0865 3.0980 3.1072 3.1844 3.2042 3.2574 3.2754 3.2969 3.3339 3.4672 3.4724 3.6590 3.6611 3.6776 3.6857 4.0854 4.0917 4.1426 4.1479 5.5060 5.5083 5.5407 5.5422 7.7117 7.7121 9.0756 9.0766 12.7182 12.7185 15.4210 15.4584 15.4865 15.5293 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 0.9968 0.9953 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3816 ( 11940 PWs) bands (ev): -89.3710 -89.3710 -88.2042 -88.2042 -88.2041 -88.2041 -54.9972 -54.9972 -53.8662 -53.8662 -53.8651 -53.8651 -53.3007 -53.3007 -53.1896 -53.1896 -52.1744 -52.1744 -52.1730 -52.1730 -52.0745 -52.0745 -52.0731 -52.0731 -18.6952 -18.6952 -18.4221 -18.4221 -18.3031 -18.3031 -18.3011 -18.3011 -17.7922 -17.7922 -17.5181 -17.5181 -17.5142 -17.5142 -17.4632 -17.4632 -17.4610 -17.4610 -1.8700 -1.8700 -1.4545 -1.4545 -1.3786 -1.3786 -1.3766 -1.3766 -1.1830 -1.1830 -1.1829 -1.1829 -0.8568 -0.8568 -0.7903 -0.7903 -0.7438 -0.7438 -0.7158 -0.7158 -0.3068 -0.3068 -0.2995 -0.2995 -0.0132 -0.0132 -0.0003 -0.0003 0.1630 0.1630 0.7172 0.7172 0.7387 0.7387 0.7418 0.7418 1.1804 1.1804 1.6422 1.6422 1.6527 1.6527 1.9552 1.9552 2.2606 2.2606 2.2652 2.2652 2.2890 2.2890 2.5352 2.5352 2.5523 2.5523 2.8295 2.8295 2.8897 2.8897 3.0131 3.0131 3.0400 3.0400 3.1200 3.1200 3.2523 3.2523 3.2627 3.2627 3.3271 3.3271 3.4425 3.4425 3.6410 3.6410 3.6416 3.6416 4.1228 4.1228 4.1291 4.1291 5.5201 5.5201 5.5224 5.5224 8.2263 8.2263 8.5696 8.5696 12.7793 12.7793 15.4352 15.4352 15.5057 15.5057 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 0.9995 0.9995 0.0009 0.0009 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 12009 PWs) bands (ev): -89.3716 -89.3716 -88.2049 -88.2049 -88.2047 -88.2047 -54.9974 -54.9974 -53.8663 -53.8663 -53.8654 -53.8654 -53.3009 -53.3009 -53.1897 -53.1897 -52.1744 -52.1744 -52.1733 -52.1733 -52.0747 -52.0746 -52.0734 -52.0733 -18.7579 -18.7579 -18.3272 -18.3253 -18.3167 -18.3149 -18.1600 -18.1596 -17.8986 -17.8982 -17.5441 -17.5423 -17.5373 -17.5362 -17.4861 -17.4858 -17.4611 -17.4602 -1.5658 -1.5634 -1.5222 -1.5204 -1.4177 -1.4153 -1.3725 -1.3690 -1.2764 -1.2738 -1.1579 -1.1563 -0.8387 -0.8350 -0.8094 -0.7934 -0.7225 -0.7037 -0.5714 -0.5706 -0.3668 -0.3620 -0.3188 -0.3151 -0.1641 -0.1628 0.0733 0.0758 0.1721 0.1737 0.3244 0.3304 1.1206 1.1223 1.1756 1.1874 1.2364 1.2501 1.2796 1.2884 1.7123 1.7131 1.9078 1.9117 1.9709 1.9761 2.2084 2.2185 2.2297 2.2323 2.3728 2.3816 2.4123 2.4223 2.8955 2.9013 2.9639 2.9803 3.0222 3.0511 3.0692 3.0814 3.1043 3.1217 3.2150 3.2354 3.2555 3.2851 3.3434 3.3790 3.4687 3.4897 3.6472 3.6582 3.6915 3.6997 4.0409 4.0493 4.0991 4.1087 5.4347 5.4348 5.5283 5.5284 7.7802 7.7806 9.5111 9.5126 12.8999 12.9015 14.6544 14.6759 15.0077 15.0512 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 0.9964 0.9835 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1908 ( 12016 PWs) bands (ev): -89.3717 -89.3717 -88.2050 -88.2050 -88.2048 -88.2048 -54.9974 -54.9974 -53.8664 -53.8663 -53.8654 -53.8654 -53.3009 -53.3009 -53.1897 -53.1897 -52.1744 -52.1744 -52.1733 -52.1733 -52.0747 -52.0746 -52.0734 -52.0733 -18.7192 -18.7192 -18.3348 -18.3332 -18.3152 -18.3133 -18.2632 -18.2627 -17.8269 -17.8269 -17.5533 -17.5503 -17.5325 -17.5310 -17.4827 -17.4807 -17.4623 -17.4602 -1.6693 -1.6684 -1.5274 -1.5262 -1.3991 -1.3957 -1.3707 -1.3697 -1.2932 -1.2891 -1.1369 -1.1334 -0.8619 -0.8535 -0.7721 -0.7609 -0.7476 -0.7295 -0.5648 -0.5545 -0.3864 -0.3841 -0.1715 -0.1665 -0.0440 -0.0335 0.0585 0.0650 0.2873 0.2893 0.3591 0.3701 0.7195 0.7386 0.8591 0.8642 1.4274 1.4346 1.6129 1.6195 1.6922 1.7059 1.8382 1.8452 1.9653 1.9680 2.1648 2.1761 2.2481 2.2561 2.2805 2.2894 2.5075 2.5214 2.8579 2.9096 2.9620 2.9873 3.0074 3.0315 3.0547 3.0651 3.1263 3.1440 3.2259 3.2417 3.2641 3.2954 3.3579 3.3731 3.4526 3.4703 3.6034 3.6182 3.6899 3.7061 4.0467 4.0475 4.1092 4.1116 5.4179 5.4192 5.5281 5.5286 8.0325 8.0330 9.2723 9.2736 12.9348 12.9354 14.4536 14.4705 15.0838 15.1127 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 0.9989 0.9960 0.0138 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.3816 ( 11976 PWs) bands (ev): -89.3713 -89.3713 -88.2046 -88.2046 -88.2044 -88.2044 -54.9973 -54.9973 -53.8662 -53.8662 -53.8653 -53.8652 -53.3008 -53.3008 -53.1896 -53.1896 -52.1743 -52.1743 -52.1732 -52.1732 -52.0745 -52.0745 -52.0734 -52.0733 -18.6653 -18.6652 -18.3818 -18.3817 -18.3193 -18.3176 -18.3134 -18.3117 -17.7807 -17.7804 -17.5567 -17.5562 -17.5246 -17.5222 -17.4775 -17.4755 -17.4687 -17.4673 -1.7701 -1.7700 -1.4797 -1.4787 -1.4180 -1.4163 -1.3679 -1.3650 -1.3249 -1.3178 -1.1557 -1.1490 -0.8107 -0.8035 -0.7424 -0.7418 -0.6744 -0.6702 -0.5000 -0.4960 -0.3712 -0.3661 -0.2924 -0.2908 -0.0273 -0.0231 0.0681 0.0748 0.3326 0.3425 0.5692 0.5816 0.5984 0.6180 0.8437 0.8542 1.2971 1.3055 1.6004 1.6095 1.6155 1.6221 1.8265 1.8327 1.9729 1.9789 2.1342 2.1398 2.2275 2.2327 2.4707 2.4764 2.5187 2.5238 2.8496 2.8546 2.9041 2.9313 2.9861 3.0066 3.0749 3.0987 3.1354 3.1642 3.2374 3.2556 3.2991 3.3312 3.3759 3.3894 3.4355 3.4635 3.5996 3.6114 3.6295 3.6521 4.0513 4.0621 4.1093 4.1203 5.4128 5.4129 5.5175 5.5176 8.4859 8.4867 8.8298 8.8306 12.9592 12.9614 14.4319 14.4389 15.1292 15.1557 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 0.9997 0.9976 0.0182 0.0077 0.0021 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 11988 PWs) bands (ev): -89.3714 -89.3714 -88.2047 -88.2047 -88.2044 -88.2044 -54.9974 -54.9974 -53.8662 -53.8661 -53.8655 -53.8654 -53.3008 -53.3008 -53.1896 -53.1896 -52.1742 -52.1742 -52.1734 -52.1734 -52.0745 -52.0743 -52.0736 -52.0734 -18.6556 -18.6554 -18.3998 -18.3985 -18.3385 -18.3374 -18.0784 -18.0781 -17.8417 -17.8411 -17.6382 -17.6373 -17.5839 -17.5826 -17.5067 -17.5067 -17.4699 -17.4691 -1.6840 -1.6834 -1.6651 -1.6645 -1.4270 -1.4260 -1.2704 -1.2683 -1.1395 -1.1384 -1.1044 -1.1040 -0.7827 -0.7804 -0.7692 -0.7639 -0.5608 -0.5490 -0.4938 -0.4870 -0.1787 -0.1778 0.0008 0.0088 0.0534 0.0612 0.2122 0.2156 0.2777 0.2794 0.4002 0.4017 0.9494 0.9546 0.9927 1.0041 1.0423 1.0455 1.1502 1.1684 1.4326 1.4431 1.4990 1.5040 1.7216 1.7287 1.9926 1.9995 2.1819 2.2027 2.2822 2.2928 2.4867 2.4913 2.8769 2.9024 2.9579 2.9740 3.0276 3.0751 3.1315 3.1395 3.1562 3.2013 3.2624 3.2859 3.3685 3.3829 3.4231 3.4401 3.4690 3.4884 3.5673 3.5919 3.6595 3.6845 3.8867 3.8993 4.0925 4.1024 5.2500 5.2502 5.5302 5.5304 8.6096 8.6108 9.7684 9.7712 13.3590 13.3625 13.7035 13.7167 14.4598 14.4969 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 0.9999 0.9996 0.9964 0.9850 0.1662 0.0315 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1908 ( 11977 PWs) bands (ev): -89.3713 -89.3713 -88.2045 -88.2045 -88.2044 -88.2044 -54.9973 -54.9973 -53.8661 -53.8660 -53.8655 -53.8654 -53.3008 -53.3008 -53.1896 -53.1896 -52.1741 -52.1741 -52.1734 -52.1733 -52.0744 -52.0743 -52.0736 -52.0735 -18.6231 -18.6228 -18.4008 -18.3997 -18.3361 -18.3349 -18.1716 -18.1714 -17.7814 -17.7811 -17.6686 -17.6675 -17.5571 -17.5548 -17.5075 -17.5053 -17.4673 -17.4666 -1.6805 -1.6794 -1.6177 -1.6166 -1.4505 -1.4490 -1.3333 -1.3327 -1.1184 -1.1130 -1.0809 -1.0767 -0.8909 -0.8896 -0.7609 -0.7536 -0.5189 -0.4932 -0.4106 -0.3915 -0.2619 -0.2564 0.0290 0.0380 0.0460 0.0577 0.1769 0.1808 0.3988 0.4065 0.4609 0.4714 0.6242 0.6363 0.7732 0.7834 1.2111 1.2186 1.2901 1.2943 1.5104 1.5170 1.6584 1.6672 1.7238 1.7299 2.0453 2.0578 2.0681 2.0715 2.2432 2.2453 2.4888 2.4949 2.8924 2.9071 2.9622 3.0021 3.0332 3.0700 3.1330 3.1699 3.1720 3.1860 3.2123 3.2521 3.3154 3.3527 3.3754 3.3982 3.4434 3.4567 3.5752 3.6024 3.7265 3.7357 3.9153 3.9293 4.0615 4.0718 5.2296 5.2309 5.5254 5.5255 8.7817 8.7827 9.6496 9.6513 13.3030 13.3065 13.4390 13.4476 14.5927 14.6130 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 0.9994 0.9985 0.1001 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3816 ( 11992 PWs) bands (ev): -89.3714 -89.3714 -88.2047 -88.2047 -88.2044 -88.2044 -54.9974 -54.9974 -53.8661 -53.8660 -53.8655 -53.8654 -53.3008 -53.3008 -53.1896 -53.1896 -52.1742 -52.1741 -52.1734 -52.1734 -52.0744 -52.0743 -52.0737 -52.0735 -18.5854 -18.5851 -18.3858 -18.3847 -18.3350 -18.3340 -18.2649 -18.2649 -17.7664 -17.7659 -17.6554 -17.6545 -17.5460 -17.5421 -17.5047 -17.5019 -17.4699 -17.4695 -1.6685 -1.6681 -1.5756 -1.5736 -1.4765 -1.4750 -1.3939 -1.3925 -1.2094 -1.2038 -1.0562 -1.0507 -0.7734 -0.7674 -0.5924 -0.5855 -0.5161 -0.5080 -0.4806 -0.4707 -0.3440 -0.3340 -0.1062 -0.0980 -0.0471 -0.0391 0.2493 0.2524 0.4468 0.4507 0.4973 0.4998 0.5763 0.5851 0.8331 0.8442 1.2484 1.2539 1.4455 1.4626 1.4887 1.4907 1.5796 1.5842 1.7578 1.7645 1.8439 1.8554 2.1700 2.1734 2.3305 2.3362 2.4566 2.4628 2.8848 2.8983 2.9491 2.9804 3.0023 3.0358 3.1240 3.1633 3.1689 3.1963 3.2424 3.2682 3.3185 3.3482 3.3776 3.3863 3.4796 3.5020 3.5860 3.6007 3.6781 3.6992 3.8978 3.9134 4.0672 4.0813 5.2096 5.2100 5.5118 5.5119 9.0858 9.0875 9.3836 9.3856 13.1309 13.1363 13.4648 13.4722 14.7106 14.7397 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 0.9921 0.9603 0.0480 0.0168 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 11994 PWs) bands (ev): -89.3714 -89.3714 -88.2047 -88.2047 -88.2045 -88.2045 -54.9974 -54.9974 -53.8660 -53.8660 -53.8656 -53.8656 -53.3008 -53.3008 -53.1896 -53.1896 -52.1740 -52.1740 -52.1735 -52.1735 -52.0743 -52.0743 -52.0737 -52.0737 -18.5483 -18.5483 -18.4918 -18.4918 -18.3476 -18.3476 -18.0220 -18.0220 -17.7785 -17.7785 -17.7364 -17.7364 -17.6146 -17.6146 -17.5097 -17.5097 -17.4729 -17.4729 -1.7613 -1.7613 -1.7114 -1.7114 -1.4420 -1.4420 -1.2603 -1.2603 -1.0882 -1.0882 -0.9779 -0.9779 -0.7788 -0.7788 -0.6517 -0.6517 -0.5526 -0.5526 -0.3303 -0.3303 -0.0577 -0.0577 0.0801 0.0801 0.2321 0.2321 0.3489 0.3489 0.3656 0.3656 0.3851 0.3851 0.6983 0.6983 0.8098 0.8098 0.8888 0.8888 1.0922 1.0922 1.3772 1.3772 1.4734 1.4734 1.5810 1.5810 1.8036 1.8036 2.1959 2.1959 2.2322 2.2322 2.5257 2.5257 2.8739 2.8739 2.9571 2.9571 3.0971 3.0971 3.1446 3.1446 3.1959 3.1959 3.2980 3.2980 3.3571 3.3571 3.4493 3.4493 3.5377 3.5377 3.6145 3.6145 3.6424 3.6424 3.7733 3.7733 4.1001 4.1001 5.1594 5.1594 5.5323 5.5323 9.2688 9.2688 9.7021 9.7021 13.0424 13.0424 13.8928 13.8928 14.2877 14.2877 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 0.9991 0.9991 0.6369 0.6369 0.0061 0.0061 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1908 ( 11998 PWs) bands (ev): -89.3714 -89.3714 -88.2047 -88.2047 -88.2045 -88.2045 -54.9974 -54.9974 -53.8660 -53.8660 -53.8656 -53.8656 -53.3008 -53.3008 -53.1896 -53.1896 -52.1740 -52.1740 -52.1736 -52.1736 -52.0743 -52.0742 -52.0738 -52.0737 -18.5158 -18.5156 -18.4903 -18.4900 -18.3464 -18.3462 -18.1054 -18.1053 -17.7934 -17.7925 -17.6981 -17.6979 -17.5908 -17.5891 -17.5121 -17.5111 -17.4715 -17.4709 -1.7373 -1.7363 -1.6584 -1.6565 -1.4645 -1.4641 -1.2921 -1.2905 -1.1030 -1.0972 -0.9955 -0.9943 -0.7696 -0.7634 -0.7017 -0.6992 -0.4486 -0.4453 -0.3413 -0.3212 -0.1442 -0.1294 -0.0260 -0.0134 0.1730 0.1814 0.2881 0.2910 0.4362 0.4425 0.4720 0.4772 0.5798 0.5950 0.7735 0.7818 0.9551 0.9599 1.0724 1.0784 1.4920 1.4952 1.5232 1.5279 1.6786 1.6827 1.9092 1.9212 2.0611 2.0709 2.2621 2.2696 2.4353 2.4375 2.8742 2.8940 2.9582 2.9711 3.0978 3.1163 3.1256 3.1534 3.1858 3.1990 3.2693 3.2973 3.3350 3.3481 3.4202 3.4428 3.4783 3.5043 3.6121 3.6192 3.6713 3.7074 3.7964 3.8004 4.0689 4.0732 5.1344 5.1356 5.5219 5.5221 9.3584 9.3599 9.7024 9.7037 12.9006 12.9086 13.5613 13.5642 14.3944 14.4110 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 0.9999 0.9995 0.9928 0.9533 0.0073 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.3816 ( 11976 PWs) bands (ev): -89.3712 -89.3712 -88.2047 -88.2047 -88.2041 -88.2041 -54.9973 -54.9973 -53.8658 -53.8658 -53.8656 -53.8656 -53.3008 -53.3008 -53.1895 -53.1895 -52.1739 -52.1739 -52.1735 -52.1735 -52.0742 -52.0742 -52.0737 -52.0737 -18.4901 -18.4901 -18.4703 -18.4703 -18.3426 -18.3426 -18.1905 -18.1905 -17.8002 -17.8002 -17.6805 -17.6805 -17.5632 -17.5632 -17.5136 -17.5136 -17.4696 -17.4696 -1.7066 -1.7066 -1.5960 -1.5960 -1.5010 -1.5010 -1.3381 -1.3381 -1.1322 -1.1322 -0.8966 -0.8966 -0.7982 -0.7982 -0.6807 -0.6807 -0.4290 -0.4290 -0.2764 -0.2764 -0.2439 -0.2439 -0.1182 -0.1182 -0.0380 -0.0380 0.3012 0.3012 0.5073 0.5073 0.5372 0.5372 0.5784 0.5784 0.7661 0.7661 0.9463 0.9463 1.4299 1.4299 1.5068 1.5068 1.5427 1.5427 1.6144 1.6144 1.7780 1.7780 2.0974 2.0974 2.3046 2.3046 2.4163 2.4163 2.9009 2.9009 2.9790 2.9790 3.0836 3.0836 3.1487 3.1487 3.2087 3.2087 3.2647 3.2647 3.3073 3.3073 3.3718 3.3718 3.5038 3.5038 3.6113 3.6113 3.7336 3.7336 3.8159 3.8159 4.0385 4.0385 5.1142 5.1142 5.5103 5.5103 9.4859 9.4859 9.6670 9.6670 12.9815 12.9815 13.0493 13.0493 14.5771 14.5771 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 0.9550 0.9550 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 11983 PWs) bands (ev): -89.3713 -89.3713 -88.2046 -88.2046 -88.2044 -88.2044 -54.9973 -54.9973 -53.8662 -53.8661 -53.8654 -53.8653 -53.3008 -53.3008 -53.1896 -53.1896 -52.1742 -52.1742 -52.1733 -52.1733 -52.0746 -52.0744 -52.0735 -52.0734 -18.6872 -18.6872 -18.3601 -18.3590 -18.3484 -18.3478 -18.1013 -18.1010 -17.8594 -17.8589 -17.6028 -17.6026 -17.5750 -17.5736 -17.5011 -17.5011 -17.4705 -17.4696 -1.6252 -1.6242 -1.5663 -1.5661 -1.4516 -1.4503 -1.3890 -1.3874 -1.2262 -1.2248 -1.0848 -1.0841 -0.7892 -0.7864 -0.7613 -0.7534 -0.6357 -0.6229 -0.3755 -0.3719 -0.3323 -0.3297 -0.0955 -0.0936 0.0522 0.0530 0.0635 0.0648 0.3088 0.3104 0.3842 0.3849 1.0019 1.0022 1.0388 1.0443 1.0830 1.0910 1.3027 1.3066 1.4066 1.4086 1.7419 1.7483 1.7586 1.7589 2.0395 2.0496 2.0981 2.1060 2.3621 2.3630 2.4012 2.4019 2.9083 2.9104 2.9837 2.9916 3.0464 3.0492 3.1049 3.1270 3.1413 3.1604 3.3043 3.3132 3.3245 3.3345 3.4127 3.4339 3.4492 3.4623 3.5976 3.6078 3.6592 3.6741 3.9494 3.9546 4.0932 4.0964 5.3235 5.3236 5.5036 5.5038 8.3673 8.3681 9.7252 9.7277 13.2896 13.2906 14.0160 14.0184 14.3021 14.3096 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 0.9999 0.9997 0.9991 0.9978 0.0210 0.0100 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1908 ( 11988 PWs) bands (ev): -89.3714 -89.3714 -88.2047 -88.2047 -88.2045 -88.2045 -54.9974 -54.9974 -53.8662 -53.8661 -53.8654 -53.8653 -53.3008 -53.3008 -53.1896 -53.1896 -52.1742 -52.1742 -52.1733 -52.1733 -52.0745 -52.0744 -52.0735 -52.0734 -18.6540 -18.6540 -18.3588 -18.3576 -18.3478 -18.3466 -18.1989 -18.1987 -17.8019 -17.8017 -17.6219 -17.6199 -17.5553 -17.5542 -17.4947 -17.4928 -17.4736 -17.4727 -1.6176 -1.6157 -1.5610 -1.5590 -1.4575 -1.4554 -1.4124 -1.4105 -1.2753 -1.2734 -1.0538 -1.0498 -0.8261 -0.8200 -0.7087 -0.6948 -0.6584 -0.6408 -0.4370 -0.4256 -0.2188 -0.2119 -0.1589 -0.1520 0.0526 0.0607 0.1908 0.1957 0.3823 0.3898 0.4071 0.4185 0.6597 0.6746 0.7813 0.7901 1.2277 1.2379 1.4668 1.4699 1.5698 1.5818 1.7507 1.7608 1.7937 1.8061 1.9954 2.0078 2.1541 2.1582 2.1880 2.2000 2.4369 2.4482 2.8948 2.9108 2.9635 2.9870 3.0292 3.0675 3.0893 3.1163 3.1596 3.2057 3.2542 3.2817 3.3286 3.3549 3.3938 3.4108 3.4728 3.4800 3.5940 3.6049 3.6627 3.6700 3.9348 3.9385 4.0984 4.1035 5.3018 5.3031 5.4978 5.4980 8.5692 8.5702 9.5554 9.5576 13.2015 13.2040 13.9028 13.9188 14.4561 14.4716 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 0.9999 0.9952 0.9919 0.0272 0.0124 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.3816 ( 12002 PWs) bands (ev): -89.3715 -89.3715 -88.2048 -88.2048 -88.2046 -88.2046 -54.9974 -54.9974 -53.8662 -53.8661 -53.8655 -53.8654 -53.3008 -53.3008 -53.1896 -53.1896 -52.1742 -52.1742 -52.1734 -52.1734 -52.0745 -52.0744 -52.0736 -52.0735 -18.6104 -18.6103 -18.3551 -18.3545 -18.3431 -18.3427 -18.2930 -18.2930 -17.7633 -17.7628 -17.6347 -17.6347 -17.5418 -17.5390 -17.4864 -17.4840 -17.4774 -17.4773 -1.6302 -1.6298 -1.5162 -1.5144 -1.5025 -1.5014 -1.4322 -1.4291 -1.3093 -1.3091 -1.0402 -1.0377 -0.7269 -0.7211 -0.7054 -0.7045 -0.5151 -0.5127 -0.5076 -0.4975 -0.3684 -0.3645 -0.1455 -0.1420 0.0266 0.0328 0.1445 0.1467 0.4352 0.4366 0.4984 0.5038 0.5636 0.5642 0.8534 0.8576 1.3598 1.3617 1.4224 1.4368 1.5621 1.5681 1.6906 1.6970 1.8375 1.8463 1.9099 1.9156 2.0670 2.0699 2.3629 2.3703 2.4429 2.4514 2.8726 2.8961 2.9358 2.9635 3.0304 3.0354 3.1251 3.1317 3.1792 3.1916 3.2469 3.2604 3.3247 3.3266 3.3687 3.3950 3.5144 3.5187 3.6049 3.6069 3.6270 3.6404 3.9326 3.9363 4.0997 4.1017 5.2857 5.2858 5.4869 5.4870 8.9161 8.9176 9.2373 9.2391 13.1526 13.1573 13.7824 13.7878 14.6059 14.6240 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 0.9069 0.8761 0.0124 0.0107 0.0025 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 11971 PWs) bands (ev): -89.3712 -89.3712 -88.2046 -88.2046 -88.2042 -88.2042 -54.9973 -54.9973 -53.8660 -53.8659 -53.8655 -53.8654 -53.3008 -53.3008 -53.1896 -53.1896 -52.1740 -52.1740 -52.1735 -52.1735 -52.0743 -52.0742 -52.0737 -52.0736 -18.5735 -18.5733 -18.4413 -18.4405 -18.3738 -18.3733 -18.0216 -18.0214 -17.7972 -17.7967 -17.7122 -17.7117 -17.6212 -17.6203 -17.5041 -17.5039 -17.4790 -17.4786 -1.7076 -1.7062 -1.6299 -1.6282 -1.5074 -1.5067 -1.3138 -1.3119 -1.1870 -1.1860 -0.9429 -0.9414 -0.7760 -0.7711 -0.6592 -0.6557 -0.4805 -0.4750 -0.3534 -0.3518 -0.1344 -0.1325 0.0569 0.0597 0.1393 0.1447 0.3192 0.3213 0.3805 0.3885 0.4399 0.4441 0.7505 0.7532 0.8864 0.8929 0.9922 1.0045 1.1095 1.1204 1.3578 1.3651 1.4762 1.4775 1.5388 1.5418 1.8574 1.8645 2.0509 2.0585 2.2454 2.2474 2.4375 2.4396 2.9176 2.9305 2.9795 3.0128 3.0512 3.1072 3.1241 3.1724 3.2124 3.2276 3.2892 3.3008 3.3504 3.3691 3.4056 3.4278 3.4575 3.4790 3.5814 3.5992 3.6762 3.6874 3.8486 3.8594 4.0856 4.0904 5.2290 5.2291 5.4700 5.4701 9.1654 9.1670 9.7957 9.7984 13.1442 13.1479 13.8966 13.9067 14.0835 14.0939 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 0.9998 0.9984 0.9924 0.0660 0.0187 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1908 ( 11979 PWs) bands (ev): -89.3713 -89.3713 -88.2045 -88.2045 -88.2044 -88.2044 -54.9973 -54.9973 -53.8660 -53.8659 -53.8656 -53.8655 -53.3008 -53.3008 -53.1896 -53.1896 -52.1740 -52.1740 -52.1735 -52.1735 -52.0743 -52.0741 -52.0738 -52.0736 -18.5459 -18.5457 -18.4376 -18.4369 -18.3702 -18.3695 -18.1074 -18.1073 -17.7616 -17.7607 -17.7343 -17.7339 -17.5857 -17.5845 -17.5042 -17.5030 -17.4773 -17.4769 -1.6676 -1.6662 -1.6130 -1.6102 -1.4826 -1.4811 -1.3250 -1.3226 -1.2391 -1.2357 -0.9213 -0.9197 -0.7962 -0.7900 -0.7085 -0.7004 -0.4721 -0.4581 -0.3292 -0.3220 -0.1856 -0.1763 0.0077 0.0143 0.1175 0.1238 0.3025 0.3064 0.4223 0.4316 0.4835 0.4917 0.6203 0.6297 0.7783 0.7905 0.9610 0.9676 1.2335 1.2412 1.4964 1.5001 1.5712 1.5764 1.6635 1.6672 1.8771 1.8866 2.0620 2.0703 2.1142 2.1164 2.3911 2.3957 2.9247 2.9382 2.9821 3.0022 3.0647 3.0951 3.1256 3.1639 3.2064 3.2404 3.2632 3.2894 3.3229 3.3521 3.3921 3.4012 3.4767 3.5073 3.5998 3.6160 3.6696 3.6934 3.8406 3.8548 4.0699 4.0737 5.2038 5.2053 5.4604 5.4607 9.2746 9.2759 9.7642 9.7662 13.1352 13.1472 13.4872 13.4940 14.0959 14.1027 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 0.9936 0.9423 0.0180 0.0055 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.3816 ( 11990 PWs) bands (ev): -89.3713 -89.3713 -88.2046 -88.2046 -88.2045 -88.2045 -54.9974 -54.9974 -53.8660 -53.8659 -53.8656 -53.8655 -53.3008 -53.3008 -53.1896 -53.1896 -52.1740 -52.1740 -52.1735 -52.1735 -52.0743 -52.0741 -52.0738 -52.0737 -18.5192 -18.5189 -18.4202 -18.4194 -18.3646 -18.3641 -18.1931 -18.1931 -17.7734 -17.7731 -17.7134 -17.7130 -17.5599 -17.5583 -17.5019 -17.5008 -17.4775 -17.4772 -1.6151 -1.6139 -1.5808 -1.5799 -1.4966 -1.4940 -1.3694 -1.3677 -1.2667 -1.2645 -0.9154 -0.9145 -0.6967 -0.6926 -0.6254 -0.6218 -0.4788 -0.4749 -0.4404 -0.4308 -0.2745 -0.2681 -0.1668 -0.1635 0.0836 0.0860 0.3445 0.3470 0.4291 0.4310 0.5116 0.5148 0.6436 0.6477 0.7404 0.7451 1.0934 1.0974 1.4203 1.4343 1.5211 1.5264 1.6109 1.6159 1.6599 1.6688 1.7688 1.7720 1.9343 1.9346 2.2430 2.2473 2.3627 2.3692 2.9159 2.9331 2.9784 2.9907 3.0663 3.1107 3.1382 3.1536 3.1916 3.2029 3.2833 3.3063 3.3198 3.3447 3.3668 3.3988 3.5176 3.5294 3.5774 3.5922 3.7119 3.7181 3.7908 3.7971 4.0671 4.0723 5.1832 5.1834 5.4440 5.4442 9.4546 9.4568 9.6538 9.6564 13.1468 13.1520 13.2435 13.2487 14.2010 14.2134 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 0.8848 0.7638 0.0865 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 11976 PWs) bands (ev): -89.3713 -89.3713 -88.2045 -88.2045 -88.2045 -88.2045 -54.9973 -54.9973 -53.8659 -53.8658 -53.8658 -53.8656 -53.3008 -53.3008 -53.1896 -53.1896 -52.1738 -52.1738 -52.1737 -52.1737 -52.0741 -52.0739 -52.0739 -52.0738 -18.4991 -18.4991 -18.4440 -18.4428 -18.4428 -18.4428 -17.9815 -17.9815 -17.7635 -17.7635 -17.7612 -17.7611 -17.6502 -17.6502 -17.4948 -17.4948 -17.4916 -17.4916 -1.6436 -1.6417 -1.6401 -1.6401 -1.4607 -1.4603 -1.4603 -1.4573 -1.1896 -1.1896 -0.8988 -0.8988 -0.6704 -0.6704 -0.5978 -0.5951 -0.5818 -0.5818 -0.2050 -0.2001 -0.2001 -0.1943 0.0515 0.0515 0.1594 0.1594 0.3816 0.3923 0.3923 0.4002 0.5006 0.5006 0.8512 0.8633 0.8633 0.8764 1.0913 1.0913 1.1266 1.1266 1.1374 1.1380 1.4793 1.4793 1.4809 1.4823 1.5550 1.5550 2.1673 2.1673 2.1775 2.1776 2.3480 2.3480 2.9809 2.9809 3.0287 3.0469 3.0469 3.0846 3.1525 3.1525 3.2629 3.2979 3.2979 3.2983 3.3167 3.3174 3.3174 3.4092 3.4092 3.4165 3.5714 3.5714 3.8130 3.8130 3.8133 3.8184 4.0743 4.0743 5.3299 5.3299 5.3332 5.3335 9.6335 9.6369 9.6369 9.6377 12.9680 12.9680 13.9846 14.0083 14.0303 14.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.1279 0.1279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1908 ( 12015 PWs) bands (ev): -89.3716 -89.3716 -88.2048 -88.2048 -88.2048 -88.2048 -54.9974 -54.9974 -53.8660 -53.8659 -53.8659 -53.8657 -53.3009 -53.3009 -53.1897 -53.1897 -52.1738 -52.1738 -52.1738 -52.1738 -52.0741 -52.0740 -52.0740 -52.0739 -18.4658 -18.4658 -18.4432 -18.4421 -18.4420 -18.4415 -18.0641 -18.0640 -17.7678 -17.7642 -17.7641 -17.7617 -17.6003 -17.6002 -17.4950 -17.4919 -17.4918 -17.4896 -1.6278 -1.6273 -1.5918 -1.5871 -1.4316 -1.4280 -1.4237 -1.4226 -1.2795 -1.2791 -0.8666 -0.8651 -0.6495 -0.6472 -0.6444 -0.6413 -0.6278 -0.6053 -0.3545 -0.3439 -0.1654 -0.1570 0.0438 0.0512 0.1582 0.1594 0.3270 0.3304 0.4921 0.5004 0.5041 0.5071 0.6722 0.6823 0.6935 0.6989 1.1525 1.1547 1.2200 1.2527 1.2599 1.2857 1.5614 1.5622 1.6100 1.6160 1.6941 1.6961 2.0728 2.0892 2.1186 2.1202 2.2766 2.2822 2.9746 2.9840 3.0130 3.0201 3.0470 3.0800 3.1209 3.1219 3.2331 3.2681 3.3033 3.3398 3.3587 3.3599 3.3929 3.4179 3.4225 3.4350 3.5703 3.5773 3.7687 3.7715 3.7757 3.7868 4.0732 4.0732 5.2838 5.2889 5.3335 5.3374 9.6538 9.6553 9.6955 9.6965 13.2022 13.2052 13.5085 13.5354 13.6865 13.7092 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 0.9999 0.9999 0.9997 0.1378 0.0870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.3816 ( 11982 PWs) bands (ev): -89.3713 -89.3713 -88.2045 -88.2045 -88.2045 -88.2045 -54.9973 -54.9973 -53.8659 -53.8657 -53.8657 -53.8656 -53.3008 -53.3008 -53.1896 -53.1896 -52.1737 -52.1737 -52.1737 -52.1737 -52.0741 -52.0739 -52.0739 -52.0738 -18.4424 -18.4412 -18.4408 -18.4408 -18.4202 -18.4202 -18.1471 -18.1471 -17.7684 -17.7684 -17.7648 -17.7648 -17.5620 -17.5620 -17.4920 -17.4920 -17.4898 -17.4898 -1.5658 -1.5626 -1.5622 -1.5622 -1.4158 -1.4158 -1.4156 -1.4103 -1.3527 -1.3527 -0.8548 -0.8548 -0.5736 -0.5736 -0.5634 -0.5591 -0.5431 -0.5431 -0.4000 -0.4000 -0.4000 -0.3893 -0.3172 -0.3172 0.4109 0.4112 0.4131 0.4131 0.4178 0.4178 0.4819 0.4841 0.4941 0.4941 0.8090 0.8090 1.2650 1.2650 1.2955 1.3004 1.5309 1.5309 1.5538 1.5538 1.6563 1.6563 1.7322 1.7322 1.7343 1.7364 2.2427 2.2427 2.2471 2.2600 2.9806 2.9806 3.0147 3.0150 3.0150 3.0859 3.1228 3.1228 3.2197 3.2789 3.2870 3.2870 3.3969 3.4293 3.4293 3.4308 3.4502 3.4502 3.5799 3.5799 3.7242 3.7242 3.7331 3.7454 4.0739 4.0739 5.2895 5.2895 5.2949 5.2953 9.7118 9.7157 9.7157 9.7174 13.3314 13.3488 13.3615 13.3615 13.6650 13.6651 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 0.9998 0.9998 0.9998 0.9991 0.9991 0.0730 0.0730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.1908 ( 12016 PWs) bands (ev): -89.3717 -89.3717 -88.2050 -88.2050 -88.2048 -88.2048 -54.9974 -54.9974 -53.8664 -53.8663 -53.8654 -53.8653 -53.3009 -53.3009 -53.1897 -53.1897 -52.1744 -52.1744 -52.1733 -52.1733 -52.0747 -52.0746 -52.0734 -52.0733 -18.7197 -18.7197 -18.3260 -18.3247 -18.3194 -18.3190 -18.2660 -18.2656 -17.8296 -17.8294 -17.5497 -17.5468 -17.5297 -17.5277 -17.4802 -17.4774 -17.4694 -17.4676 -1.6742 -1.6727 -1.4860 -1.4851 -1.4404 -1.4387 -1.3632 -1.3617 -1.3241 -1.3203 -1.1174 -1.1136 -0.8336 -0.8287 -0.8070 -0.7821 -0.7413 -0.7242 -0.4938 -0.4795 -0.4375 -0.4328 -0.1998 -0.1883 -0.0916 -0.0852 0.1900 0.1931 0.2025 0.2120 0.3654 0.3752 0.7202 0.7399 0.8675 0.8764 1.3968 1.4097 1.6260 1.6333 1.6749 1.6896 1.8337 1.8438 1.9987 2.0081 2.1600 2.1610 2.2457 2.2578 2.2972 2.3063 2.4802 2.4953 2.8601 2.9099 2.9450 2.9843 2.9969 3.0116 3.0274 3.0858 3.1195 3.1603 3.2273 3.2408 3.3039 3.3325 3.3782 3.3858 3.4479 3.4793 3.6240 3.6310 3.6496 3.6661 4.0244 4.0378 4.1192 4.1315 5.4203 5.4215 5.5229 5.5233 8.0345 8.0351 9.2687 9.2703 12.9212 12.9216 14.7461 14.7615 14.9434 14.9513 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 0.9992 0.9923 0.0031 0.0018 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.1908 ( 11977 PWs) bands (ev): -89.3713 -89.3713 -88.2046 -88.2046 -88.2043 -88.2043 -54.9973 -54.9973 -53.8662 -53.8661 -53.8654 -53.8653 -53.3008 -53.3008 -53.1896 -53.1896 -52.1742 -52.1741 -52.1733 -52.1733 -52.0745 -52.0743 -52.0736 -52.0734 -18.6262 -18.6260 -18.3901 -18.3887 -18.3398 -18.3389 -18.1732 -18.1731 -17.8056 -17.8052 -17.6285 -17.6266 -17.5717 -17.5716 -17.5038 -17.5025 -17.4735 -17.4726 -1.6787 -1.6768 -1.6236 -1.6224 -1.4364 -1.4357 -1.3318 -1.3297 -1.2067 -1.2029 -1.0943 -1.0911 -0.7615 -0.7527 -0.6675 -0.6639 -0.5642 -0.5527 -0.4834 -0.4747 -0.2411 -0.2293 -0.1450 -0.1368 0.1733 0.1778 0.2947 0.2991 0.3371 0.3425 0.4306 0.4334 0.6523 0.6674 0.7727 0.7847 1.1656 1.1879 1.2720 1.2877 1.4725 1.4773 1.6467 1.6506 1.8061 1.8115 1.9866 1.9954 2.1310 2.1416 2.2912 2.3002 2.4062 2.4126 2.8770 2.8816 2.9470 2.9670 3.0172 3.0735 3.0996 3.1395 3.1571 3.2005 3.2878 3.2994 3.3908 3.4017 3.4202 3.4494 3.5049 3.5081 3.5816 3.5886 3.6194 3.6361 3.8657 3.8811 4.0979 4.1105 5.2270 5.2279 5.5194 5.5196 8.7937 8.7954 9.6265 9.6294 13.1063 13.1097 13.9720 13.9816 14.3901 14.4184 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 0.9999 0.9991 0.9514 0.9391 0.0649 0.0398 0.0043 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.1908 ( 11979 PWs) bands (ev): -89.3712 -89.3712 -88.2045 -88.2045 -88.2044 -88.2044 -54.9973 -54.9973 -53.8660 -53.8659 -53.8656 -53.8655 -53.3008 -53.3008 -53.1896 -53.1896 -52.1740 -52.1739 -52.1735 -52.1735 -52.0742 -52.0741 -52.0738 -52.0736 -18.5490 -18.5488 -18.4307 -18.4299 -18.3728 -18.3725 -18.1070 -18.1069 -17.7899 -17.7893 -17.7006 -17.6998 -17.5918 -17.5911 -17.5024 -17.5015 -17.4795 -17.4789 -1.6594 -1.6576 -1.6275 -1.6241 -1.4793 -1.4776 -1.2984 -1.2974 -1.2709 -1.2690 -0.9582 -0.9552 -0.7484 -0.7401 -0.6323 -0.6246 -0.5369 -0.5277 -0.3603 -0.3532 -0.1705 -0.1619 -0.0188 -0.0098 0.1572 0.1663 0.2839 0.2936 0.4200 0.4286 0.5075 0.5109 0.6229 0.6323 0.7538 0.7674 0.9865 0.9982 1.2039 1.2138 1.4792 1.4834 1.5567 1.5641 1.6897 1.6978 1.8831 1.8929 2.0405 2.0483 2.1666 2.1731 2.3538 2.3589 2.9123 2.9255 2.9755 3.0014 3.0534 3.1066 3.1302 3.1505 3.2041 3.2388 3.2775 3.2995 3.3554 3.3907 3.4025 3.4329 3.4866 3.5087 3.5665 3.5792 3.6884 3.7089 3.8081 3.8123 4.0823 4.0884 5.2023 5.2037 5.4582 5.4585 9.2855 9.2878 9.7469 9.7499 13.0926 13.0976 13.6774 13.6924 13.9572 13.9773 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 0.9997 0.9869 0.9367 0.1746 0.0768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5453 ev ! total energy = -1281.02124190 Ry Harris-Foulkes estimate = -1281.02124190 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -853.84155583 Ry hartree contribution = 473.71452219 Ry xc contribution = -171.79516653 Ry ewald contribution = -729.09849503 Ry smearing contrib. (-TS) = -0.00054670 Ry convergence has been achieved in 18 iterations Writing output data file CoF3.save init_run : 10.93s CPU 5.68s WALL ( 1 calls) electrons : 408.24s CPU 237.40s WALL ( 1 calls) Called by init_run: wfcinit : 10.25s CPU 5.29s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 322.02s CPU 192.77s WALL ( 18 calls) sum_band : 82.75s CPU 42.78s WALL ( 18 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.20s CPU 0.10s WALL ( 19 calls) newd : 2.96s CPU 1.55s WALL ( 19 calls) mix_rho : 0.25s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.47s CPU 0.76s WALL ( 888 calls) cegterg : 306.91s CPU 184.89s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.84s CPU 0.94s WALL ( 432 calls) addusdens : 0.32s CPU 0.22s WALL ( 18 calls) Called by *egterg: h_psi : 222.16s CPU 123.18s WALL ( 1137 calls) s_psi : 13.56s CPU 8.42s WALL ( 1137 calls) g_psi : 0.50s CPU 0.30s WALL ( 681 calls) cdiaghg : 29.22s CPU 24.68s WALL ( 1113 calls) cegterg:over : 9.34s CPU 8.76s WALL ( 681 calls) cegterg:upda : 14.11s CPU 8.03s WALL ( 681 calls) cegterg:last : 3.61s CPU 3.60s WALL ( 432 calls) cdiaghg:chol : 1.70s CPU 1.47s WALL ( 1113 calls) cdiaghg:inve : 1.22s CPU 1.08s WALL ( 1113 calls) cdiaghg:para : 2.14s CPU 1.88s WALL ( 2226 calls) Called by h_psi: h_psi:vloc : 180.30s CPU 98.24s WALL ( 1137 calls) h_psi:vnl : 40.50s CPU 24.20s WALL ( 1137 calls) add_vuspsi : 19.75s CPU 11.99s WALL ( 1137 calls) General routines calbec : 32.41s CPU 18.20s WALL ( 1569 calls) fft : 0.36s CPU 0.20s WALL ( 357 calls) fftw : 230.36s CPU 123.59s WALL ( 633844 calls) Parallel routines fft_scatter : 96.19s CPU 52.83s WALL ( 634201 calls) PWSCF : 7m 5.70s CPU 4m11.63s WALL This run was terminated on: 15:45:26 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=