Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 8:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 154 45 13 8345 1321 207 Max 155 46 14 8349 1342 210 Sum 5551 1635 475 300461 47915 7509 bravais-lattice index = 14 lattice parameter (alat) = 9.9248 a.u. unit-cell volume = 1101.3118 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 9.924841 celldm(2)= 1.109292 celldm(3)= 1.211223 celldm(4)= 0.545001 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.109292 0.000000 ) a(3) = ( 0.000000 0.660118 1.015533 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.901476 -0.585978 ) b(3) = ( 0.000000 0.000000 0.984705 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3300588 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5077663 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3300588 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5077663 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1969410), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3938820), wk = 0.0160000 k( 4) = ( 0.0000000 0.1802952 -0.1171957), wk = 0.0160000 k( 5) = ( 0.0000000 0.1802952 0.0797453), wk = 0.0160000 k( 6) = ( 0.0000000 0.1802952 0.2766863), wk = 0.0160000 k( 7) = ( 0.0000000 0.1802952 -0.5110777), wk = 0.0160000 k( 8) = ( 0.0000000 0.1802952 -0.3141367), wk = 0.0160000 k( 9) = ( 0.0000000 0.3605905 -0.2343914), wk = 0.0160000 k( 10) = ( 0.0000000 0.3605905 -0.0374504), wk = 0.0160000 k( 11) = ( 0.0000000 0.3605905 0.1594906), wk = 0.0160000 k( 12) = ( 0.0000000 0.3605905 -0.6282733), wk = 0.0160000 k( 13) = ( 0.0000000 0.3605905 -0.4313324), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.1969410), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.3938820), wk = 0.0320000 k( 17) = ( 0.2000000 0.1802952 -0.1171957), wk = 0.0320000 k( 18) = ( 0.2000000 0.1802952 0.0797453), wk = 0.0320000 k( 19) = ( 0.2000000 0.1802952 0.2766863), wk = 0.0320000 k( 20) = ( 0.2000000 0.1802952 -0.5110777), wk = 0.0320000 k( 21) = ( 0.2000000 0.1802952 -0.3141367), wk = 0.0320000 k( 22) = ( 0.2000000 0.3605905 -0.2343914), wk = 0.0320000 k( 23) = ( 0.2000000 0.3605905 -0.0374504), wk = 0.0320000 k( 24) = ( 0.2000000 0.3605905 0.1594906), wk = 0.0320000 k( 25) = ( 0.2000000 0.3605905 -0.6282733), wk = 0.0320000 k( 26) = ( 0.2000000 0.3605905 -0.4313324), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.1969410), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.3938820), wk = 0.0320000 k( 30) = ( 0.4000000 0.1802952 -0.1171957), wk = 0.0320000 k( 31) = ( 0.4000000 0.1802952 0.0797453), wk = 0.0320000 k( 32) = ( 0.4000000 0.1802952 0.2766863), wk = 0.0320000 k( 33) = ( 0.4000000 0.1802952 -0.5110777), wk = 0.0320000 k( 34) = ( 0.4000000 0.1802952 -0.3141367), wk = 0.0320000 k( 35) = ( 0.4000000 0.3605905 -0.2343914), wk = 0.0320000 k( 36) = ( 0.4000000 0.3605905 -0.0374504), wk = 0.0320000 k( 37) = ( 0.4000000 0.3605905 0.1594906), wk = 0.0320000 k( 38) = ( 0.4000000 0.3605905 -0.6282733), wk = 0.0320000 k( 39) = ( 0.4000000 0.3605905 -0.4313324), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 19) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0320000 k( 22) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 23) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 26) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 29) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0320000 k( 35) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 36) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 37) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 38) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0320000 k( 39) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0320000 Dense grid: 300461 G-vectors FFT dimensions: ( 80, 90, 100) Smooth grid: 47915 G-vectors FFT dimensions: ( 45, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 350, 106) NL pseudopotentials 0.63 Mb ( 175, 236) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.06 Mb ( 8346) G-vector shells 0.06 Mb ( 8081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 350, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.76 Mb ( 236, 2, 106) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 87.99210, renormalised to 88.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.6 secs total energy = -508.86474326 Ry Harris-Foulkes estimate = -510.19539184 Ry estimated scf accuracy < 1.95895963 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 3.9 total cpu time spent up to now is 40.9 secs total energy = -509.24416106 Ry Harris-Foulkes estimate = -510.31673543 Ry estimated scf accuracy < 2.23861572 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 1.4 total cpu time spent up to now is 51.1 secs total energy = -509.45721256 Ry Harris-Foulkes estimate = -509.52444582 Ry estimated scf accuracy < 0.15281670 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.0 total cpu time spent up to now is 72.5 secs total energy = -509.70455907 Ry Harris-Foulkes estimate = -509.80919258 Ry estimated scf accuracy < 0.28513919 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.2 total cpu time spent up to now is 82.6 secs total energy = -509.69575072 Ry Harris-Foulkes estimate = -509.72224364 Ry estimated scf accuracy < 0.05851431 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 3.9 total cpu time spent up to now is 100.1 secs total energy = -509.73436589 Ry Harris-Foulkes estimate = -509.73834982 Ry estimated scf accuracy < 0.02060959 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 1.2 total cpu time spent up to now is 110.2 secs total energy = -509.73035853 Ry Harris-Foulkes estimate = -509.73500545 Ry estimated scf accuracy < 0.01073114 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.1 total cpu time spent up to now is 123.8 secs total energy = -509.73301464 Ry Harris-Foulkes estimate = -509.73305564 Ry estimated scf accuracy < 0.00013143 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 4.9 total cpu time spent up to now is 147.0 secs total energy = -509.73318296 Ry Harris-Foulkes estimate = -509.73319921 Ry estimated scf accuracy < 0.00004030 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-08, avg # of iterations = 1.2 total cpu time spent up to now is 157.0 secs total energy = -509.73318488 Ry Harris-Foulkes estimate = -509.73318703 Ry estimated scf accuracy < 0.00000572 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-09, avg # of iterations = 4.0 total cpu time spent up to now is 177.4 secs total energy = -509.73318853 Ry Harris-Foulkes estimate = -509.73318943 Ry estimated scf accuracy < 0.00000281 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 1.0 total cpu time spent up to now is 187.2 secs total energy = -509.73318839 Ry Harris-Foulkes estimate = -509.73318867 Ry estimated scf accuracy < 0.00000071 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-10, avg # of iterations = 3.1 total cpu time spent up to now is 203.3 secs total energy = -509.73318864 Ry Harris-Foulkes estimate = -509.73318866 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 217.5 secs total energy = -509.73318865 Ry Harris-Foulkes estimate = -509.73318865 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 227.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5949 PWs) bands (ev): -17.5055 -17.5055 -17.1124 -17.1124 -16.4965 -16.4965 -16.4438 -16.4438 -14.9753 -14.9753 -14.9084 -14.9084 -14.3749 -14.3749 -14.3637 -14.3637 -6.0915 -6.0915 -5.5013 -5.5013 -3.3428 -3.3428 -3.1893 -3.1893 -2.9051 -2.9051 -2.7222 -2.7222 -2.4810 -2.4810 -2.3363 -2.3363 -2.0977 -2.0977 -1.9340 -1.9340 -1.8245 -1.8245 -1.6333 -1.6333 -1.5143 -1.5143 -1.4951 -1.4951 -1.4077 -1.4077 -1.2691 -1.2691 -1.2304 -1.2304 -1.1295 -1.1295 -0.9630 -0.9630 -0.5682 -0.5682 -0.0302 -0.0302 0.4627 0.4627 0.5684 0.5684 0.8672 0.8672 1.6895 1.6895 1.7451 1.7451 2.3394 2.3394 2.3966 2.3966 2.5637 2.5637 2.8955 2.8955 2.9137 2.9137 2.9634 2.9634 3.5386 3.5386 4.2252 4.2252 4.4448 4.4448 4.5779 4.5779 7.9732 7.9732 8.4561 8.4561 8.6099 8.6099 10.9125 10.9125 11.4326 11.4326 11.6529 11.6529 12.5444 12.5444 12.9197 12.9197 13.5620 13.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1969 ( 5972 PWs) bands (ev): -17.4665 -17.4665 -17.1480 -17.1480 -16.4920 -16.4920 -16.4483 -16.4483 -14.9834 -14.9834 -14.9273 -14.9273 -14.3668 -14.3668 -14.3580 -14.3580 -6.0284 -6.0284 -5.5452 -5.5452 -3.2307 -3.2307 -3.1682 -3.1682 -3.1404 -3.1404 -2.9578 -2.9578 -2.2542 -2.2542 -2.1962 -2.1962 -2.0568 -2.0568 -1.9627 -1.9627 -1.7922 -1.7922 -1.6853 -1.6853 -1.6006 -1.6006 -1.4201 -1.4201 -1.3078 -1.3078 -1.2301 -1.2301 -1.1125 -1.1125 -0.9716 -0.9716 -0.8853 -0.8853 -0.5358 -0.5358 0.0085 0.0085 0.2046 0.2046 0.3013 0.3013 0.6854 0.6854 1.6882 1.6882 1.8790 1.8790 2.0147 2.0147 2.2452 2.2452 2.8778 2.8778 2.8951 2.8951 2.9734 2.9734 3.0039 3.0039 3.6475 3.6475 4.0963 4.0963 4.3448 4.3448 4.3721 4.3721 8.0035 8.0035 8.6034 8.6034 8.9525 8.9525 10.9401 10.9401 11.4081 11.4081 11.5858 11.5858 12.8182 12.8182 13.2660 13.2660 13.6524 13.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3939 ( 5987 PWs) bands (ev): -17.3653 -17.3653 -17.2434 -17.2434 -16.4788 -16.4788 -16.4616 -16.4616 -14.9884 -14.9884 -14.9657 -14.9657 -14.3528 -14.3528 -14.3496 -14.3496 -5.8666 -5.8666 -5.6786 -5.6786 -3.4696 -3.4696 -3.4492 -3.4492 -2.7635 -2.7635 -2.6430 -2.6430 -2.3186 -2.3186 -2.2599 -2.2599 -2.0133 -2.0133 -1.9611 -1.9611 -1.7585 -1.7585 -1.6818 -1.6818 -1.5947 -1.5947 -1.4942 -1.4942 -1.2384 -1.2384 -1.1000 -1.1000 -0.9117 -0.9117 -0.8033 -0.8033 -0.6029 -0.6029 -0.4557 -0.4557 -0.3384 -0.3384 -0.0761 -0.0761 0.1659 0.1659 0.3844 0.3844 1.6780 1.6780 1.7508 1.7508 2.0337 2.0337 2.0726 2.0726 2.9400 2.9400 3.0516 3.0516 3.0641 3.0641 3.0913 3.0913 3.7614 3.7614 3.8758 3.8758 3.9872 3.9872 4.1980 4.1980 8.2647 8.2647 8.5160 8.5160 9.8881 9.8881 10.6836 10.6836 11.4282 11.4282 11.4995 11.4995 13.3557 13.3557 13.7204 13.7205 13.9640 13.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1803-0.1172 ( 5982 PWs) bands (ev): -17.4818 -17.4818 -17.1179 -17.1179 -16.4961 -16.4961 -16.4574 -16.4574 -14.9669 -14.9669 -14.9566 -14.9566 -14.3643 -14.3643 -14.3503 -14.3503 -6.0708 -6.0708 -5.4296 -5.4296 -3.2679 -3.2679 -3.2172 -3.2172 -3.1098 -3.1098 -3.0467 -3.0467 -2.3523 -2.3523 -2.2770 -2.2770 -2.1034 -2.1034 -1.9594 -1.9594 -1.8439 -1.8439 -1.6561 -1.6561 -1.5060 -1.5060 -1.4354 -1.4354 -1.3406 -1.3406 -1.2069 -1.2069 -1.0663 -1.0663 -1.0250 -1.0250 -0.6001 -0.6001 -0.5494 -0.5494 -0.1111 -0.1111 0.3210 0.3210 0.3654 0.3654 0.8011 0.8011 1.5708 1.5708 1.9301 1.9301 2.2089 2.2089 2.2427 2.2427 2.7665 2.7665 2.8243 2.8243 2.9161 2.9161 3.0048 3.0048 3.7069 3.7069 4.0238 4.0238 4.2800 4.2800 4.4176 4.4176 7.9631 7.9631 8.6363 8.6363 8.7945 8.7945 10.9336 10.9336 11.3109 11.3109 11.5434 11.5434 12.8926 12.8926 12.9802 12.9802 13.3625 13.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1803 0.0797 ( 5977 PWs) bands (ev): -17.4708 -17.4708 -17.1536 -17.1536 -16.4904 -16.4904 -16.4469 -16.4469 -14.9717 -14.9717 -14.9183 -14.9183 -14.3706 -14.3706 -14.3607 -14.3607 -6.0227 -6.0227 -5.5436 -5.5436 -3.3193 -3.3193 -3.1945 -3.1945 -2.9938 -2.9938 -2.8728 -2.8728 -2.4090 -2.4090 -2.3334 -2.3334 -2.0543 -2.0543 -2.0071 -2.0071 -1.7881 -1.7881 -1.6678 -1.6678 -1.5405 -1.5405 -1.4599 -1.4599 -1.4066 -1.4066 -1.2503 -1.2503 -1.1709 -1.1709 -1.0839 -1.0839 -0.6715 -0.6715 -0.6302 -0.6302 -0.0172 -0.0172 0.3850 0.3850 0.4326 0.4326 0.7202 0.7202 1.7775 1.7775 1.8183 1.8183 2.3003 2.3003 2.3550 2.3550 2.6343 2.6343 2.9030 2.9030 2.9149 2.9149 3.0252 3.0252 3.5471 3.5471 4.1942 4.1942 4.3599 4.3599 4.5465 4.5465 7.9863 7.9863 8.5714 8.5714 8.6868 8.6868 10.4976 10.4976 11.3983 11.3983 11.5563 11.5563 12.8528 12.8528 12.9684 12.9684 13.6102 13.6102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1803 0.2767 ( 5987 PWs) bands (ev): -17.3902 -17.3902 -17.2364 -17.2364 -16.4811 -16.4811 -16.4517 -16.4517 -14.9974 -14.9974 -14.9176 -14.9176 -14.3739 -14.3739 -14.3447 -14.3447 -5.8560 -5.8560 -5.7067 -5.7067 -3.3088 -3.3088 -3.1702 -3.1702 -3.1510 -3.1510 -2.8596 -2.8596 -2.4633 -2.4633 -2.3499 -2.3499 -1.9182 -1.9182 -1.8472 -1.8472 -1.7306 -1.7306 -1.6388 -1.6388 -1.5710 -1.5710 -1.4501 -1.4501 -1.3077 -1.3077 -1.1836 -1.1836 -1.0540 -1.0540 -0.9100 -0.9100 -0.7068 -0.7068 -0.6180 -0.6180 -0.1091 -0.1091 0.2150 0.2150 0.2450 0.2450 0.4269 0.4269 1.5378 1.5378 1.8310 1.8310 2.2687 2.2687 2.4006 2.4006 2.9354 2.9354 2.9448 2.9448 2.9962 2.9962 3.0514 3.0514 3.4951 3.4951 4.0906 4.0906 4.2578 4.2578 4.2668 4.2668 8.1773 8.1773 8.4736 8.4736 9.3777 9.3777 10.3314 10.3314 11.4546 11.4546 11.4595 11.4595 13.1374 13.1374 13.3485 13.3485 13.9038 13.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1803-0.5111 ( 6007 PWs) bands (ev): -17.3362 -17.3362 -17.2680 -17.2680 -16.4738 -16.4738 -16.4714 -16.4714 -15.0184 -15.0184 -14.9452 -14.9452 -14.3658 -14.3658 -14.3284 -14.3284 -5.8713 -5.8713 -5.6261 -5.6261 -3.5572 -3.5572 -3.4199 -3.4199 -2.8016 -2.8016 -2.6512 -2.6512 -2.4994 -2.4994 -2.2187 -2.2187 -1.9879 -1.9879 -1.9224 -1.9224 -1.7784 -1.7784 -1.6742 -1.6742 -1.5669 -1.5669 -1.4738 -1.4738 -1.3088 -1.3088 -1.0180 -1.0180 -0.8453 -0.8453 -0.6529 -0.6529 -0.6122 -0.6122 -0.5075 -0.5075 -0.3625 -0.3625 -0.1392 -0.1392 0.2224 0.2224 0.4066 0.4066 1.3686 1.3686 1.8424 1.8424 2.1902 2.1902 2.3548 2.3548 2.9378 2.9378 3.0114 3.0114 3.1104 3.1104 3.1507 3.1507 3.6796 3.6796 3.7519 3.7519 3.7903 3.7903 4.2197 4.2197 8.2645 8.2645 8.5268 8.5268 10.1637 10.1637 10.3461 10.3461 11.3070 11.3070 11.5532 11.5532 13.0171 13.0171 13.4405 13.4405 13.9486 13.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1803-0.3141 ( 5992 PWs) bands (ev): -17.4280 -17.4280 -17.1592 -17.1592 -16.4902 -16.4902 -16.4679 -16.4679 -15.0027 -15.0027 -14.9662 -14.9662 -14.3619 -14.3619 -14.3298 -14.3298 -6.0068 -6.0068 -5.4495 -5.4495 -3.5478 -3.5478 -3.4455 -3.4455 -2.7702 -2.7702 -2.7148 -2.7148 -2.5056 -2.5056 -2.3267 -2.3267 -2.0522 -2.0522 -1.9340 -1.9340 -1.7091 -1.7091 -1.6568 -1.6568 -1.5567 -1.5567 -1.4126 -1.4126 -1.2312 -1.2312 -1.1056 -1.1056 -1.0392 -1.0392 -0.9438 -0.9438 -0.4889 -0.4889 -0.3929 -0.3929 -0.1325 -0.1325 0.0085 0.0085 0.0681 0.0681 0.6173 0.6173 1.4612 1.4612 2.0302 2.0302 2.1325 2.1325 2.1643 2.1643 2.8418 2.8418 2.9436 2.9436 2.9570 2.9570 3.1617 3.1617 3.6613 3.6613 3.7643 3.7643 4.0852 4.0852 4.1591 4.1591 8.0369 8.0369 8.6772 8.6772 9.5501 9.5501 11.0915 11.0915 11.2419 11.2419 11.5491 11.5491 12.8984 12.8984 13.0811 13.0811 13.8657 13.8657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606-0.2344 ( 5992 PWs) bands (ev): -17.4417 -17.4417 -17.1266 -17.1266 -16.4958 -16.4958 -16.4790 -16.4790 -15.0343 -15.0343 -14.9529 -14.9529 -14.3661 -14.3661 -14.3113 -14.3113 -6.0361 -6.0361 -5.3081 -5.3081 -3.6342 -3.6342 -3.4805 -3.4805 -2.8679 -2.8679 -2.7313 -2.7313 -2.5865 -2.5865 -2.3854 -2.3854 -2.2054 -2.2054 -1.9004 -1.9004 -1.7089 -1.7089 -1.6352 -1.6352 -1.4337 -1.4337 -1.3114 -1.3114 -1.2310 -1.2310 -1.0889 -1.0889 -1.0237 -1.0237 -0.8738 -0.8738 -0.6810 -0.6810 -0.3674 -0.3674 -0.0937 -0.0937 0.1187 0.1187 0.2363 0.2363 0.7115 0.7115 1.2594 1.2594 2.0291 2.0291 2.3067 2.3067 2.6087 2.6087 2.7470 2.7470 2.9427 2.9427 2.9684 2.9684 3.1596 3.1596 3.5599 3.5599 3.6126 3.6126 3.7017 3.7017 4.2575 4.2575 7.9478 7.9478 8.7303 8.7303 9.5181 9.5181 11.0731 11.0731 11.1130 11.1130 11.5061 11.5061 12.2879 12.2879 13.2227 13.2227 13.9629 13.9629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606-0.0375 ( 5991 PWs) bands (ev): -17.4354 -17.4354 -17.1683 -17.1683 -16.4877 -16.4877 -16.4654 -16.4654 -14.9874 -14.9874 -14.9479 -14.9479 -14.3669 -14.3669 -14.3356 -14.3356 -5.9976 -5.9976 -5.4439 -5.4439 -3.3738 -3.3738 -3.2699 -3.2699 -3.1234 -3.1234 -2.9888 -2.9888 -2.4858 -2.4858 -2.4296 -2.4296 -2.1168 -2.1168 -1.8536 -1.8536 -1.8075 -1.8075 -1.6434 -1.6434 -1.4652 -1.4652 -1.3790 -1.3790 -1.3311 -1.3311 -1.1830 -1.1830 -1.0155 -1.0155 -0.8121 -0.8121 -0.7726 -0.7726 -0.2444 -0.2444 -0.1020 -0.1020 0.1789 0.1789 0.2487 0.2487 0.6817 0.6817 1.4702 1.4702 1.8269 1.8269 2.5126 2.5126 2.5786 2.5786 2.6046 2.6046 2.8279 2.8279 2.9843 2.9843 3.0181 3.0181 3.7236 3.7236 3.8175 3.8175 4.0830 4.0830 4.4124 4.4124 8.0372 8.0372 8.5906 8.5906 9.0697 9.0697 10.3979 10.3979 11.2467 11.2467 11.4907 11.4907 12.6240 12.6240 13.2523 13.2523 13.7019 13.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606 0.1595 ( 5990 PWs) bands (ev): -17.3776 -17.3776 -17.2570 -17.2570 -16.4749 -16.4749 -16.4578 -16.4578 -14.9600 -14.9600 -14.9400 -14.9400 -14.3620 -14.3620 -14.3577 -14.3577 -5.8529 -5.8529 -5.6687 -5.6687 -3.2647 -3.2647 -3.2170 -3.2170 -3.1099 -3.1099 -3.0667 -3.0667 -2.3661 -2.3661 -2.3473 -2.3473 -1.9973 -1.9973 -1.9710 -1.9710 -1.7700 -1.7700 -1.6558 -1.6558 -1.5856 -1.5856 -1.5237 -1.5237 -1.3624 -1.3624 -1.2842 -1.2842 -1.1142 -1.1142 -0.9479 -0.9479 -0.5674 -0.5674 -0.1436 -0.1436 -0.1150 -0.1150 0.2002 0.2002 0.2616 0.2616 0.4100 0.4100 1.8484 1.8484 1.9051 1.9051 2.2805 2.2805 2.3092 2.3092 2.8333 2.8333 2.9078 2.9078 2.9467 2.9467 3.0657 3.0657 3.6118 3.6118 3.8767 3.8767 4.3916 4.3916 4.4731 4.4731 8.1668 8.1668 8.4225 8.4225 9.1768 9.1768 9.7994 9.7994 11.3571 11.3571 11.4112 11.4112 12.9556 12.9556 13.0732 13.0732 14.1414 14.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606-0.6283 ( 5997 PWs) bands (ev): -17.3440 -17.3440 -17.2761 -17.2761 -16.4713 -16.4713 -16.4691 -16.4691 -15.0018 -15.0018 -14.9283 -14.9283 -14.3713 -14.3713 -14.3336 -14.3336 -5.8638 -5.8638 -5.6181 -5.6181 -3.3857 -3.3857 -3.2447 -3.2447 -3.1491 -3.1491 -2.8807 -2.8807 -2.5494 -2.5494 -2.4575 -2.4575 -1.9559 -1.9559 -1.8286 -1.8286 -1.7226 -1.7226 -1.6631 -1.6631 -1.4914 -1.4914 -1.4244 -1.4244 -1.3138 -1.3138 -1.1614 -1.1614 -1.0483 -1.0483 -0.9117 -0.9117 -0.4942 -0.4942 -0.3580 -0.3580 -0.0847 -0.0847 0.0104 0.0104 0.2114 0.2114 0.4499 0.4499 1.4821 1.4821 1.7521 1.7521 2.3954 2.3954 2.8173 2.8173 2.8320 2.8320 2.9343 2.9343 2.9788 2.9788 3.0723 3.0723 3.3755 3.3755 3.8284 3.8284 4.1440 4.1440 4.3577 4.3577 8.2478 8.2478 8.4276 8.4276 9.6383 9.6383 9.8635 9.8635 11.2986 11.2986 11.4585 11.4585 12.7702 12.7702 13.3469 13.3469 13.9264 13.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3606-0.4313 ( 6003 PWs) bands (ev): -17.4078 -17.4078 -17.1717 -17.1717 -16.4879 -16.4879 -16.4782 -16.4782 -15.0397 -15.0397 -14.9443 -14.9443 -14.3679 -14.3679 -14.3109 -14.3109 -5.9875 -5.9875 -5.3848 -5.3848 -3.6361 -3.6361 -3.4675 -3.4675 -2.8714 -2.8714 -2.7131 -2.7131 -2.5899 -2.5899 -2.3248 -2.3248 -2.1566 -2.1566 -1.8929 -1.8929 -1.7066 -1.7066 -1.6717 -1.6717 -1.4452 -1.4452 -1.3609 -1.3609 -1.2785 -1.2785 -1.0569 -1.0569 -0.8959 -0.8959 -0.8012 -0.8012 -0.7206 -0.7206 -0.3416 -0.3416 -0.1387 -0.1387 0.0425 0.0425 0.1642 0.1642 0.6234 0.6234 1.2180 1.2180 1.9013 1.9013 2.3490 2.3490 2.7630 2.7630 2.7846 2.7846 3.0347 3.0347 3.0901 3.0901 3.2717 3.2717 3.3838 3.3838 3.4779 3.4779 3.6458 3.6458 4.2705 4.2705 8.0361 8.0361 8.6909 8.6909 9.7559 9.7559 10.7488 10.7488 11.1396 11.1396 11.5569 11.5569 12.3149 12.3149 13.3457 13.3457 14.1251 14.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 5952 PWs) bands (ev): -17.4666 -17.4666 -17.1461 -17.1461 -16.4980 -16.4980 -16.4525 -16.4525 -14.9662 -14.9662 -14.9114 -14.9114 -14.3781 -14.3781 -14.3683 -14.3683 -6.0148 -6.0148 -5.5387 -5.5387 -3.3204 -3.3204 -3.1804 -3.1804 -3.0071 -3.0071 -2.8904 -2.8904 -2.4435 -2.4435 -2.3340 -2.3340 -2.1133 -2.1133 -1.9575 -1.9575 -1.8061 -1.8061 -1.6116 -1.6116 -1.5229 -1.5229 -1.4932 -1.4932 -1.3974 -1.3974 -1.2385 -1.2385 -1.1417 -1.1417 -1.0413 -1.0413 -0.9866 -0.9866 -0.5270 -0.5270 0.1409 0.1409 0.3619 0.3619 0.3914 0.3914 0.8436 0.8436 1.7455 1.7455 1.8100 1.8100 2.3068 2.3068 2.3516 2.3516 2.6036 2.6036 2.8272 2.8272 2.9834 2.9834 3.0969 3.0969 3.5240 3.5240 4.2605 4.2605 4.3596 4.3596 4.5542 4.5542 8.0228 8.0228 8.4861 8.4861 8.6028 8.6028 10.5590 10.5590 11.5135 11.5135 11.5574 11.5574 12.6191 12.6191 12.8594 12.8594 13.7536 13.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1969 ( 5973 PWs) bands (ev): -17.4315 -17.4315 -17.1702 -17.1702 -16.4993 -16.4993 -16.4587 -16.4587 -14.9759 -14.9759 -14.9299 -14.9299 -14.3698 -14.3698 -14.3616 -14.3616 -5.9560 -5.9560 -5.5637 -5.5637 -3.2766 -3.2766 -3.2466 -3.2466 -3.1046 -3.1046 -2.9557 -2.9557 -2.4336 -2.4336 -2.2730 -2.2730 -2.0162 -2.0162 -1.9260 -1.9260 -1.7345 -1.7345 -1.6954 -1.6954 -1.5301 -1.5301 -1.4209 -1.4209 -1.3403 -1.3403 -1.1933 -1.1933 -1.1171 -1.1171 -0.8895 -0.8895 -0.8536 -0.8536 -0.5446 -0.5446 -0.0120 -0.0120 0.2267 0.2267 0.3172 0.3172 0.6688 0.6688 1.5942 1.5942 1.8350 1.8350 2.2992 2.2992 2.3275 2.3275 2.7146 2.7146 2.8521 2.8521 3.0410 3.0410 3.1183 3.1183 3.5992 3.5992 4.1245 4.1245 4.2001 4.2001 4.3832 4.3832 8.0439 8.0439 8.4931 8.4931 9.0591 9.0591 10.6979 10.6979 11.4671 11.4671 11.5727 11.5727 12.6868 12.6868 13.1792 13.1792 13.7777 13.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.3939 ( 5992 PWs) bands (ev): -17.3427 -17.3427 -17.2416 -17.2416 -16.4938 -16.4938 -16.4762 -16.4762 -14.9849 -14.9849 -14.9663 -14.9663 -14.3552 -14.3552 -14.3520 -14.3520 -5.8106 -5.8106 -5.6562 -5.6562 -3.5140 -3.5140 -3.4978 -3.4978 -2.7701 -2.7701 -2.5959 -2.5959 -2.5320 -2.5320 -2.2978 -2.2978 -1.9927 -1.9927 -1.8819 -1.8819 -1.7638 -1.7638 -1.6910 -1.6910 -1.5459 -1.5459 -1.4572 -1.4572 -1.2475 -1.2475 -1.1311 -1.1311 -1.0030 -1.0030 -0.7695 -0.7695 -0.6414 -0.6414 -0.4818 -0.4818 -0.2811 -0.2811 -0.0064 -0.0064 0.2510 0.2510 0.3828 0.3828 1.5890 1.5890 1.8462 1.8462 2.2176 2.2176 2.2960 2.2960 2.7603 2.7603 2.9059 2.9059 3.1774 3.1774 3.2075 3.2075 3.7132 3.7132 3.7661 3.7661 3.9553 3.9553 4.1304 4.1304 8.2399 8.2399 8.4254 8.4254 9.9682 9.9682 10.6673 10.6673 11.4710 11.4710 11.5302 11.5302 12.9619 12.9619 13.3700 13.3700 13.9357 13.9358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1803-0.1172 ( 5990 PWs) bands (ev): -17.4454 -17.4454 -17.1487 -17.1487 -16.4983 -16.4983 -16.4643 -16.4643 -14.9629 -14.9629 -14.9505 -14.9505 -14.3715 -14.3715 -14.3565 -14.3565 -6.0066 -6.0066 -5.4897 -5.4897 -3.3329 -3.3329 -3.2240 -3.2240 -3.0685 -3.0685 -3.0090 -3.0090 -2.4815 -2.4815 -2.3098 -2.3098 -2.0036 -2.0036 -1.9098 -1.9098 -1.8108 -1.8108 -1.6995 -1.6995 -1.5130 -1.5130 -1.4025 -1.4025 -1.3280 -1.3280 -1.1970 -1.1970 -1.1028 -1.1028 -0.9791 -0.9791 -0.6621 -0.6621 -0.4864 -0.4864 0.0115 0.0115 0.2165 0.2165 0.3079 0.3079 0.7893 0.7893 1.6009 1.6009 1.7506 1.7506 2.1140 2.1140 2.5844 2.5844 2.6558 2.6558 2.7945 2.7945 3.0120 3.0120 3.1110 3.1110 3.6258 3.6258 4.0827 4.0827 4.2139 4.2139 4.4000 4.4000 8.0051 8.0051 8.5209 8.5209 8.9518 8.9518 10.7371 10.7371 11.4238 11.4238 11.4903 11.4903 12.8528 12.8528 13.0297 13.0297 13.3414 13.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1803 0.0797 ( 5973 PWs) bands (ev): -17.4366 -17.4366 -17.1770 -17.1770 -16.4957 -16.4957 -16.4568 -16.4568 -14.9624 -14.9624 -14.9183 -14.9183 -14.3772 -14.3772 -14.3658 -14.3658 -5.9656 -5.9656 -5.5768 -5.5768 -3.3058 -3.3058 -3.1882 -3.1882 -3.1050 -3.1050 -2.8607 -2.8607 -2.4415 -2.4415 -2.3455 -2.3455 -2.0323 -2.0323 -1.9214 -1.9214 -1.8161 -1.8161 -1.6377 -1.6377 -1.5448 -1.5448 -1.4930 -1.4930 -1.3649 -1.3649 -1.3007 -1.3007 -1.1917 -1.1917 -1.0705 -1.0705 -0.7907 -0.7907 -0.4005 -0.4005 -0.0430 -0.0430 0.2942 0.2942 0.5262 0.5262 0.7260 0.7260 1.6789 1.6789 1.8601 1.8601 2.3068 2.3068 2.3560 2.3560 2.6558 2.6558 2.8565 2.8565 2.9858 2.9858 3.1050 3.1050 3.5308 3.5308 4.0980 4.0980 4.3628 4.3628 4.5916 4.5916 8.0182 8.0182 8.4439 8.4439 8.8182 8.8182 10.3896 10.3896 11.4199 11.4199 11.5800 11.5800 12.6777 12.6777 12.8288 12.8288 13.7258 13.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1803 0.2767 ( 5994 PWs) bands (ev): -17.3662 -17.3662 -17.2391 -17.2391 -16.4927 -16.4927 -16.4661 -16.4661 -14.9869 -14.9869 -14.9213 -14.9213 -14.3767 -14.3767 -14.3510 -14.3510 -5.8232 -5.8232 -5.6907 -5.6907 -3.3580 -3.3580 -3.1955 -3.1955 -3.1341 -3.1341 -2.9023 -2.9023 -2.4977 -2.4977 -2.2316 -2.2316 -1.9899 -1.9899 -1.8521 -1.8521 -1.7287 -1.7287 -1.6801 -1.6801 -1.5545 -1.5545 -1.4584 -1.4584 -1.3149 -1.3149 -1.1919 -1.1919 -1.1265 -1.1265 -0.9428 -0.9428 -0.7417 -0.7417 -0.4139 -0.4139 -0.2045 -0.2045 0.2888 0.2888 0.3415 0.3415 0.4493 0.4493 1.5354 1.5354 1.8797 1.8797 2.1957 2.1957 2.5592 2.5592 2.8151 2.8151 2.9370 2.9370 3.0261 3.0261 3.0838 3.0838 3.4814 3.4814 3.9337 3.9337 4.2228 4.2228 4.4050 4.4050 8.1517 8.1517 8.3681 8.3681 9.4518 9.4518 10.3557 10.3557 11.4224 11.4224 11.5883 11.5883 12.8107 12.8107 13.0268 13.0268 13.9210 13.9210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1803-0.5111 ( 6003 PWs) bands (ev): -17.3187 -17.3187 -17.2620 -17.2620 -16.4919 -16.4919 -16.4808 -16.4808 -15.0092 -15.0092 -14.9485 -14.9485 -14.3681 -14.3681 -14.3352 -14.3352 -5.8318 -5.8318 -5.6182 -5.6182 -3.5885 -3.5885 -3.4446 -3.4446 -2.8389 -2.8389 -2.5820 -2.5820 -2.5403 -2.5403 -2.1863 -2.1863 -2.0948 -2.0948 -1.8863 -1.8863 -1.7843 -1.7843 -1.6649 -1.6649 -1.5686 -1.5686 -1.4229 -1.4229 -1.2989 -1.2989 -1.0639 -1.0639 -0.8671 -0.8671 -0.7946 -0.7946 -0.6885 -0.6885 -0.4978 -0.4978 -0.2186 -0.2186 -0.0458 -0.0458 0.2400 0.2400 0.4213 0.4213 1.4691 1.4691 1.9612 1.9612 2.0231 2.0231 2.5878 2.5878 2.8097 2.8097 2.9986 2.9986 3.0502 3.0502 3.2552 3.2552 3.4858 3.4858 3.7509 3.7509 3.8273 3.8273 4.2521 4.2521 8.2166 8.2166 8.4345 8.4345 10.2256 10.2256 10.4193 10.4193 11.3854 11.3854 11.5891 11.5891 13.0479 13.0479 13.2809 13.2809 13.3921 13.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1803-0.3141 ( 5996 PWs) bands (ev): -17.3970 -17.3970 -17.1763 -17.1763 -16.5009 -16.5009 -16.4744 -16.4744 -14.9967 -14.9967 -14.9644 -14.9644 -14.3663 -14.3663 -14.3372 -14.3372 -5.9468 -5.9468 -5.4909 -5.4909 -3.5804 -3.5804 -3.4581 -3.4581 -2.7831 -2.7831 -2.6672 -2.6672 -2.5223 -2.5223 -2.3086 -2.3086 -2.0583 -2.0583 -1.9260 -1.9260 -1.7990 -1.7990 -1.6675 -1.6675 -1.5428 -1.5428 -1.4072 -1.4072 -1.2389 -1.2389 -1.0189 -1.0189 -0.9855 -0.9855 -0.9034 -0.9034 -0.6186 -0.6186 -0.4054 -0.4054 -0.1914 -0.1914 0.0077 0.0077 0.1915 0.1915 0.5988 0.5988 1.4829 1.4829 1.8320 1.8320 2.1265 2.1265 2.5457 2.5457 2.7140 2.7140 2.8997 2.8997 3.0641 3.0641 3.2449 3.2449 3.5522 3.5522 3.7071 3.7071 3.9946 3.9946 4.2443 4.2443 8.0622 8.0622 8.5571 8.5571 9.6842 9.6842 10.9654 10.9654 11.3497 11.3497 11.5782 11.5782 12.9551 12.9551 13.0703 13.0703 13.6541 13.6541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3606-0.2344 ( 5996 PWs) bands (ev): -17.4097 -17.4097 -17.1531 -17.1531 -16.4985 -16.4985 -16.4830 -16.4830 -15.0209 -15.0209 -14.9528 -14.9528 -14.3719 -14.3719 -14.3253 -14.3253 -5.9897 -5.9897 -5.4186 -5.4186 -3.5995 -3.5995 -3.4700 -3.4700 -2.8159 -2.8159 -2.7049 -2.7049 -2.5297 -2.5297 -2.3499 -2.3499 -2.1283 -2.1283 -1.9194 -1.9194 -1.7177 -1.7177 -1.6552 -1.6552 -1.4745 -1.4745 -1.4151 -1.4151 -1.2971 -1.2971 -1.0758 -1.0758 -1.0113 -1.0113 -0.8702 -0.8702 -0.6109 -0.6109 -0.2317 -0.2317 -0.1439 -0.1439 0.0147 0.0147 0.2139 0.2139 0.7007 0.7007 1.3501 1.3501 2.0122 2.0122 2.0388 2.0388 2.4727 2.4727 2.7303 2.7303 2.9089 2.9089 3.1258 3.1258 3.2491 3.2491 3.4455 3.4455 3.6338 3.6338 3.9434 3.9434 4.2836 4.2836 7.9851 7.9851 8.5884 8.5884 9.6882 9.6882 10.9602 10.9602 11.2923 11.2923 11.5378 11.5378 12.4795 12.4795 13.2198 13.2198 13.5500 13.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3606-0.0375 ( 5995 PWs) bands (ev): -17.4057 -17.4057 -17.1873 -17.1873 -16.4940 -16.4940 -16.4722 -16.4722 -14.9769 -14.9769 -14.9437 -14.9437 -14.3744 -14.3744 -14.3478 -14.3478 -5.9588 -5.9588 -5.5200 -5.5200 -3.3455 -3.3455 -3.2523 -3.2523 -3.0902 -3.0902 -2.9766 -2.9766 -2.5364 -2.5364 -2.3218 -2.3218 -2.1030 -2.1030 -1.8677 -1.8677 -1.7415 -1.7415 -1.6518 -1.6518 -1.4747 -1.4747 -1.4040 -1.4040 -1.3278 -1.3278 -1.1886 -1.1886 -1.1168 -1.1168 -0.9105 -0.9105 -0.7143 -0.7143 -0.2347 -0.2347 -0.1005 -0.1005 0.1164 0.1164 0.3522 0.3522 0.6933 0.6933 1.5081 1.5081 1.8565 1.8565 2.1140 2.1140 2.5070 2.5070 2.7925 2.7925 2.8047 2.8047 3.0437 3.0437 3.1193 3.1193 3.5679 3.5679 3.9891 3.9891 4.1393 4.1393 4.4130 4.4130 8.0368 8.0368 8.4557 8.4557 9.2609 9.2609 10.3986 10.3986 11.3863 11.3863 11.4997 11.4997 12.6944 12.6944 13.0286 13.0286 13.5056 13.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3606 0.1595 ( 5992 PWs) bands (ev): -17.3574 -17.3574 -17.2580 -17.2580 -16.4857 -16.4857 -16.4697 -16.4697 -14.9513 -14.9513 -14.9345 -14.9345 -14.3717 -14.3717 -14.3659 -14.3659 -5.8388 -5.8388 -5.6882 -5.6882 -3.2663 -3.2663 -3.2111 -3.2111 -3.1116 -3.1116 -2.9705 -2.9705 -2.3963 -2.3963 -2.3576 -2.3576 -2.0166 -2.0166 -1.9820 -1.9820 -1.7525 -1.7525 -1.6645 -1.6645 -1.5298 -1.5298 -1.4689 -1.4689 -1.3509 -1.3509 -1.2872 -1.2872 -1.1520 -1.1520 -1.0363 -1.0363 -0.7180 -0.7180 -0.3618 -0.3618 0.0457 0.0457 0.2891 0.2891 0.4238 0.4238 0.4772 0.4772 1.7391 1.7391 1.8523 1.8523 2.2934 2.2934 2.3333 2.3333 2.8170 2.8170 2.8961 2.8961 2.9764 2.9764 3.0595 3.0595 3.6017 3.6017 3.8042 3.8042 4.4472 4.4472 4.5489 4.5489 8.1251 8.1251 8.3019 8.3019 9.3068 9.3068 9.8918 9.8918 11.4176 11.4176 11.5318 11.5318 12.7764 12.7764 12.8671 12.8671 13.8129 13.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3606-0.6283 ( 6005 PWs) bands (ev): -17.3281 -17.3281 -17.2719 -17.2719 -16.4863 -16.4863 -16.4774 -16.4774 -14.9893 -14.9893 -14.9281 -14.9281 -14.3774 -14.3774 -14.3446 -14.3446 -5.8460 -5.8460 -5.6430 -5.6430 -3.3724 -3.3724 -3.2229 -3.2229 -3.1309 -3.1309 -2.9025 -2.9025 -2.4888 -2.4888 -2.3865 -2.3865 -2.0450 -2.0450 -1.8715 -1.8715 -1.7061 -1.7061 -1.5988 -1.5988 -1.5520 -1.5520 -1.3975 -1.3975 -1.3176 -1.3176 -1.1980 -1.1980 -1.0109 -1.0109 -0.9554 -0.9554 -0.6435 -0.6435 -0.5068 -0.5068 0.0452 0.0452 0.1325 0.1325 0.2747 0.2747 0.4946 0.4946 1.5078 1.5078 1.8062 1.8062 2.3223 2.3223 2.5726 2.5726 2.8308 2.8308 2.8483 2.8483 3.0311 3.0311 3.0805 3.0805 3.5057 3.5057 3.8220 3.8220 4.2259 4.2259 4.3941 4.3941 8.1665 8.1665 8.3358 8.3358 9.7883 9.7883 9.9368 9.9368 11.4207 11.4207 11.5205 11.5205 12.7582 12.7582 13.1498 13.1498 13.5415 13.5415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3606-0.4313 ( 5994 PWs) bands (ev): -17.3804 -17.3804 -17.1869 -17.1869 -16.4985 -16.4985 -16.4814 -16.4814 -15.0256 -15.0256 -14.9460 -14.9460 -14.3730 -14.3730 -14.3242 -14.3242 -5.9470 -5.9470 -5.4678 -5.4678 -3.6081 -3.6081 -3.4590 -3.4590 -2.8624 -2.8624 -2.6194 -2.6194 -2.5504 -2.5504 -2.3233 -2.3233 -2.1290 -2.1290 -1.8894 -1.8894 -1.7478 -1.7478 -1.6317 -1.6317 -1.4938 -1.4938 -1.4126 -1.4126 -1.3004 -1.3004 -1.0791 -1.0791 -0.9921 -0.9921 -0.7676 -0.7676 -0.6174 -0.6174 -0.4173 -0.4173 -0.1180 -0.1180 0.0649 0.0649 0.1547 0.1547 0.6125 0.6125 1.3325 1.3325 1.9471 1.9471 2.2185 2.2185 2.4935 2.4935 2.7465 2.7465 2.9211 2.9211 3.1024 3.1024 3.1992 3.1992 3.5793 3.5793 3.6495 3.6495 3.7519 3.7519 4.3046 4.3046 8.0437 8.0437 8.5497 8.5497 9.9179 9.9179 10.7244 10.7244 11.2995 11.2995 11.5866 11.5866 12.5206 12.5206 13.1788 13.1788 13.8057 13.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 5972 PWs) bands (ev): -17.3646 -17.3646 -17.2407 -17.2407 -16.4923 -16.4923 -16.4733 -16.4733 -14.9443 -14.9443 -14.9230 -14.9230 -14.3816 -14.3816 -14.3774 -14.3774 -5.8338 -5.8338 -5.6525 -5.6525 -3.2699 -3.2699 -3.1943 -3.1943 -3.1406 -3.1406 -3.0915 -3.0915 -2.4036 -2.4036 -2.3762 -2.3762 -2.0913 -2.0913 -1.9573 -1.9573 -1.7708 -1.7708 -1.6737 -1.6737 -1.5661 -1.5661 -1.5150 -1.5150 -1.3653 -1.3653 -1.2859 -1.2859 -1.0601 -1.0601 -0.9898 -0.9898 -0.6479 -0.6479 -0.2749 -0.2749 -0.1412 -0.1412 0.1084 0.1084 0.5771 0.5771 0.7685 0.7685 1.7424 1.7424 1.7793 1.7793 2.3106 2.3106 2.3580 2.3580 2.7688 2.7688 2.8172 2.8172 3.1108 3.1108 3.1628 3.1628 3.6128 3.6128 3.9829 3.9829 4.4010 4.4010 4.4859 4.4859 8.1512 8.1512 8.3197 8.3197 9.0220 9.0220 9.7635 9.7635 11.5552 11.5552 11.5996 11.5996 12.6394 12.6394 12.7087 12.7087 14.1241 14.1241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1969 ( 5995 PWs) bands (ev): -17.3421 -17.3421 -17.2400 -17.2400 -16.5022 -16.5022 -16.4836 -16.4836 -14.9578 -14.9578 -14.9399 -14.9399 -14.3729 -14.3729 -14.3692 -14.3692 -5.7898 -5.7898 -5.6388 -5.6388 -3.3670 -3.3670 -3.3485 -3.3485 -3.0465 -3.0465 -2.9846 -2.9846 -2.5069 -2.5069 -2.4247 -2.4247 -2.0120 -2.0120 -1.8580 -1.8580 -1.7617 -1.7617 -1.6844 -1.6844 -1.5665 -1.5665 -1.4098 -1.4098 -1.3200 -1.3200 -1.1792 -1.1792 -1.0536 -1.0536 -0.8772 -0.8772 -0.6621 -0.6621 -0.3969 -0.3969 -0.1961 -0.1961 0.0963 0.0963 0.5140 0.5140 0.6407 0.6407 1.5731 1.5731 1.6834 1.6834 2.4808 2.4808 2.5863 2.5863 2.7312 2.7312 2.8324 2.8324 3.1359 3.1359 3.1927 3.1927 3.5566 3.5566 3.8248 3.8248 4.2315 4.2315 4.3123 4.3123 8.1446 8.1446 8.2957 8.2957 9.4316 9.4316 10.0640 10.0640 11.5455 11.5455 11.5964 11.5964 12.6844 12.6844 12.8659 12.8659 14.0076 14.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.3939 ( 5990 PWs) bands (ev): -17.2918 -17.2918 -17.2515 -17.2515 -16.5141 -16.5141 -16.5051 -16.5051 -14.9769 -14.9769 -14.9697 -14.9697 -14.3583 -14.3583 -14.3567 -14.3567 -5.6965 -5.6965 -5.6358 -5.6358 -3.5891 -3.5891 -3.5781 -3.5781 -2.7982 -2.7982 -2.7249 -2.7249 -2.4791 -2.4791 -2.3831 -2.3831 -2.0442 -2.0442 -1.9203 -1.9203 -1.7457 -1.7457 -1.6939 -1.6939 -1.5269 -1.5269 -1.3812 -1.3812 -1.1473 -1.1473 -1.0963 -1.0963 -1.0548 -1.0548 -0.8793 -0.8793 -0.6472 -0.6472 -0.5818 -0.5818 -0.1178 -0.1178 0.0569 0.0569 0.3429 0.3429 0.3797 0.3797 1.6531 1.6531 1.7924 1.7924 2.5081 2.5081 2.5595 2.5595 2.8124 2.8124 2.9058 2.9058 3.2149 3.2149 3.3189 3.3189 3.4247 3.4247 3.5000 3.5000 3.9617 3.9617 4.0142 4.0142 8.2053 8.2053 8.2655 8.2655 10.2094 10.2094 10.5150 10.5150 11.5303 11.5303 11.5651 11.5651 12.6751 12.6751 12.8504 12.8504 14.1448 14.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1803-0.1172 ( 5993 PWs) bands (ev): -17.3503 -17.3503 -17.2356 -17.2356 -16.4955 -16.4955 -16.4809 -16.4809 -14.9517 -14.9517 -14.9450 -14.9450 -14.3788 -14.3788 -14.3711 -14.3711 -5.8436 -5.8436 -5.6474 -5.6474 -3.3453 -3.3453 -3.2761 -3.2761 -3.0104 -3.0104 -2.9808 -2.9808 -2.5396 -2.5396 -2.4395 -2.4395 -2.0098 -2.0098 -1.8881 -1.8881 -1.7241 -1.7241 -1.6743 -1.6743 -1.5146 -1.5146 -1.4260 -1.4260 -1.2793 -1.2793 -1.1733 -1.1733 -0.9917 -0.9917 -0.9130 -0.9130 -0.7491 -0.7491 -0.3757 -0.3757 -0.1759 -0.1759 0.0661 0.0661 0.5177 0.5177 0.7240 0.7240 1.5737 1.5737 1.5928 1.5928 2.2832 2.2832 2.4653 2.4653 2.7620 2.7620 2.7835 2.7835 3.1536 3.1536 3.2008 3.2008 3.6802 3.6802 3.9683 3.9683 4.2127 4.2127 4.3153 4.3153 8.1265 8.1265 8.3095 8.3095 9.4192 9.4192 10.1143 10.1143 11.5378 11.5378 11.5609 11.5609 12.8394 12.8394 12.9288 12.9288 13.6336 13.6336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1803 0.0797 ( 5997 PWs) bands (ev): -17.3490 -17.3490 -17.2479 -17.2479 -16.4966 -16.4966 -16.4795 -16.4795 -14.9414 -14.9414 -14.9239 -14.9239 -14.3841 -14.3841 -14.3781 -14.3781 -5.8273 -5.8273 -5.6781 -5.6781 -3.2645 -3.2645 -3.2003 -3.2003 -3.1285 -3.1285 -2.9965 -2.9965 -2.4101 -2.4101 -2.3710 -2.3710 -2.0683 -2.0683 -1.9963 -1.9963 -1.7427 -1.7427 -1.6484 -1.6484 -1.5389 -1.5389 -1.4961 -1.4961 -1.3493 -1.3493 -1.2535 -1.2535 -1.1143 -1.1143 -1.0669 -1.0669 -0.7695 -0.7695 -0.4293 -0.4293 -0.0116 -0.0116 0.3278 0.3278 0.5374 0.5374 0.7035 0.7035 1.6906 1.6906 1.7738 1.7738 2.3129 2.3129 2.3420 2.3420 2.7387 2.7387 2.8247 2.8247 3.1032 3.1032 3.1413 3.1413 3.6205 3.6205 3.8693 3.8693 4.4490 4.4490 4.5525 4.5525 8.1004 8.1004 8.2382 8.2382 9.2326 9.2326 9.8797 9.8797 11.5360 11.5360 11.6655 11.6655 12.5270 12.5270 12.5800 12.5800 13.9522 13.9522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1803 0.2767 ( 6000 PWs) bands (ev): -17.3101 -17.3101 -17.2598 -17.2598 -16.5071 -16.5071 -16.4950 -16.4950 -14.9615 -14.9615 -14.9358 -14.9358 -14.3767 -14.3767 -14.3656 -14.3656 -5.7465 -5.7465 -5.6886 -5.6886 -3.3767 -3.3767 -3.2925 -3.2925 -3.0810 -3.0810 -2.9797 -2.9797 -2.4278 -2.4278 -2.2818 -2.2818 -2.0178 -2.0178 -1.9235 -1.9235 -1.8271 -1.8271 -1.6669 -1.6669 -1.5211 -1.5211 -1.4067 -1.4067 -1.3251 -1.3251 -1.2309 -1.2309 -1.0967 -1.0967 -0.9595 -0.9595 -0.7000 -0.7000 -0.5281 -0.5281 0.0001 0.0001 0.2655 0.2655 0.4715 0.4715 0.5065 0.5065 1.6100 1.6100 1.7849 1.7849 2.3508 2.3508 2.6263 2.6263 2.6588 2.6588 2.7746 2.7746 3.1306 3.1306 3.1602 3.1602 3.5499 3.5499 3.7381 3.7381 4.2965 4.2965 4.3924 4.3924 8.1174 8.1174 8.1849 8.1849 9.7356 9.7356 10.1576 10.1576 11.5547 11.5547 11.6885 11.6885 12.4879 12.4879 12.6068 12.6068 14.0568 14.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1803-0.5111 ( 5994 PWs) bands (ev): -17.2820 -17.2820 -17.2592 -17.2592 -16.5130 -16.5130 -16.5058 -16.5058 -14.9863 -14.9863 -14.9621 -14.9621 -14.3660 -14.3660 -14.3519 -14.3519 -5.7334 -5.7334 -5.6421 -5.6421 -3.5928 -3.5928 -3.5213 -3.5213 -2.8232 -2.8232 -2.6954 -2.6954 -2.4301 -2.4301 -2.3042 -2.3042 -2.0528 -2.0528 -1.9139 -1.9139 -1.7567 -1.7567 -1.6721 -1.6721 -1.5062 -1.5062 -1.4061 -1.4061 -1.2778 -1.2778 -1.1377 -1.1377 -1.0355 -1.0355 -0.9637 -0.9637 -0.6071 -0.6071 -0.4657 -0.4657 -0.0656 -0.0656 0.0582 0.0582 0.3057 0.3057 0.3869 0.3869 1.6908 1.6908 1.8817 1.8817 2.2970 2.2970 2.5714 2.5714 2.6228 2.6228 2.7431 2.7431 3.1778 3.1778 3.2423 3.2423 3.5503 3.5503 3.7013 3.7013 3.9431 3.9431 4.1466 4.1466 8.1649 8.1649 8.2528 8.2528 10.3893 10.3893 10.5035 10.5035 11.5279 11.5279 11.6269 11.6269 12.7165 12.7165 12.7680 12.7680 13.6349 13.6349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1803-0.3141 ( 5994 PWs) bands (ev): -17.3189 -17.3189 -17.2325 -17.2325 -16.5084 -16.5084 -16.4942 -16.4942 -14.9811 -14.9811 -14.9671 -14.9671 -14.3677 -14.3677 -14.3548 -14.3548 -5.7942 -5.7942 -5.6170 -5.6170 -3.5816 -3.5816 -3.5172 -3.5172 -2.7471 -2.7471 -2.6464 -2.6464 -2.5145 -2.5145 -2.3988 -2.3988 -2.0220 -2.0220 -1.9253 -1.9253 -1.7831 -1.7831 -1.6944 -1.6944 -1.5471 -1.5471 -1.4187 -1.4187 -1.2445 -1.2445 -1.1062 -1.1062 -0.9099 -0.9099 -0.7787 -0.7787 -0.6433 -0.6433 -0.3804 -0.3804 -0.3160 -0.3160 -0.0835 -0.0835 0.4200 0.4200 0.5530 0.5530 1.5509 1.5509 1.6822 1.6822 2.3379 2.3379 2.5059 2.5059 2.7143 2.7143 2.8194 2.8194 3.2413 3.2413 3.3247 3.3247 3.4666 3.4666 3.6855 3.6855 3.9921 3.9921 4.1437 4.1437 8.1498 8.1498 8.3266 8.3266 10.0673 10.0673 10.5803 10.5803 11.5136 11.5136 11.5916 11.5916 12.9365 12.9365 13.2346 13.2346 13.3896 13.3897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3606-0.2344 ( 5999 PWs) bands (ev): -17.3267 -17.3267 -17.2277 -17.2277 -16.4995 -16.4995 -16.4924 -16.4924 -14.9892 -14.9892 -14.9617 -14.9617 -14.3746 -14.3746 -14.3553 -14.3553 -5.8547 -5.8547 -5.6462 -5.6462 -3.5312 -3.5312 -3.4805 -3.4805 -2.7043 -2.7043 -2.6191 -2.6191 -2.4645 -2.4645 -2.2828 -2.2828 -2.1084 -2.1084 -1.9711 -1.9711 -1.7545 -1.7545 -1.6487 -1.6487 -1.5672 -1.5672 -1.4716 -1.4716 -1.2680 -1.2680 -1.1270 -1.1270 -0.8862 -0.8862 -0.7860 -0.7860 -0.6200 -0.6200 -0.3929 -0.3929 -0.2389 -0.2389 -0.0991 -0.0991 0.4262 0.4262 0.6408 0.6408 1.5310 1.5310 1.7167 1.7167 2.0790 2.0790 2.2439 2.2439 2.7031 2.7031 2.7415 2.7415 3.2077 3.2077 3.2512 3.2512 3.6418 3.6418 3.6917 3.6917 4.1351 4.1351 4.2955 4.2955 8.1089 8.1089 8.3230 8.3230 10.1384 10.1384 10.6607 10.6607 11.5160 11.5160 11.5936 11.5936 12.8416 12.8416 13.1245 13.1245 13.4194 13.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3606-0.0375 ( 5993 PWs) bands (ev): -17.3305 -17.3305 -17.2456 -17.2456 -16.4986 -16.4986 -16.4882 -16.4882 -14.9547 -14.9547 -14.9411 -14.9411 -14.3829 -14.3829 -14.3719 -14.3719 -5.8487 -5.8487 -5.6863 -5.6863 -3.2835 -3.2835 -3.2493 -3.2493 -3.0240 -3.0240 -2.9615 -2.9615 -2.4841 -2.4841 -2.3413 -2.3413 -1.9802 -1.9802 -1.9307 -1.9307 -1.7596 -1.7596 -1.6148 -1.6148 -1.5154 -1.5154 -1.4343 -1.4343 -1.2746 -1.2746 -1.1860 -1.1860 -1.0655 -1.0655 -0.9340 -0.9340 -0.7784 -0.7784 -0.6263 -0.6263 0.0592 0.0592 0.2541 0.2541 0.4301 0.4301 0.6515 0.6515 1.5738 1.5738 1.6906 1.6906 2.1106 2.1106 2.3107 2.3107 2.7604 2.7604 2.7803 2.7803 3.1142 3.1142 3.1461 3.1461 3.7437 3.7437 3.9083 3.9083 4.3082 4.3082 4.3940 4.3940 8.0739 8.0739 8.2191 8.2191 9.7360 9.7360 10.2317 10.2317 11.5433 11.5433 11.6220 11.6220 12.6027 12.6027 12.7375 12.7375 13.5333 13.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3606 0.1595 ( 5990 PWs) bands (ev): -17.3112 -17.3112 -17.2721 -17.2721 -16.5004 -16.5004 -16.4929 -16.4929 -14.9344 -14.9344 -14.9275 -14.9275 -14.3855 -14.3855 -14.3821 -14.3821 -5.7970 -5.7970 -5.7386 -5.7386 -3.2656 -3.2656 -3.2103 -3.2103 -3.0112 -3.0112 -2.9254 -2.9254 -2.4423 -2.4423 -2.3879 -2.3879 -2.0045 -2.0045 -1.9192 -1.9192 -1.7570 -1.7570 -1.6694 -1.6694 -1.5193 -1.5193 -1.4414 -1.4414 -1.3548 -1.3548 -1.2621 -1.2621 -1.1738 -1.1738 -1.0415 -1.0415 -0.8998 -0.8998 -0.7184 -0.7184 0.3037 0.3037 0.4235 0.4235 0.5587 0.5587 0.5985 0.5985 1.5902 1.5902 1.6826 1.6826 2.3249 2.3249 2.3498 2.3498 2.7611 2.7611 2.8138 2.8138 3.0686 3.0686 3.0767 3.0767 3.6525 3.6525 3.7280 3.7280 4.5477 4.5477 4.5987 4.5987 8.0473 8.0473 8.0978 8.0978 9.6628 9.6628 9.9531 9.9531 11.6186 11.6186 11.7494 11.7494 12.3175 12.3175 12.4109 12.4109 13.7684 13.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3606-0.6283 ( 5989 PWs) bands (ev): -17.2942 -17.2942 -17.2719 -17.2719 -16.5042 -16.5042 -16.4985 -16.4985 -14.9604 -14.9604 -14.9358 -14.9358 -14.3821 -14.3821 -14.3681 -14.3681 -5.7904 -5.7904 -5.7104 -5.7104 -3.3136 -3.3136 -3.2483 -3.2483 -3.0704 -3.0704 -2.9620 -2.9620 -2.3471 -2.3471 -2.2640 -2.2640 -2.0677 -2.0677 -1.9252 -1.9252 -1.7867 -1.7867 -1.6683 -1.6683 -1.4783 -1.4783 -1.4065 -1.4065 -1.3116 -1.3116 -1.2282 -1.2282 -1.1225 -1.1225 -1.0166 -1.0166 -0.7250 -0.7250 -0.6452 -0.6452 0.2037 0.2037 0.2628 0.2628 0.4147 0.4147 0.5374 0.5374 1.6009 1.6009 1.7791 1.7791 2.2156 2.2156 2.2948 2.2948 2.7362 2.7362 2.7637 2.7637 3.0966 3.0966 3.1271 3.1271 3.6971 3.6971 3.7927 3.7927 4.3530 4.3530 4.4231 4.4231 8.0680 8.0680 8.1455 8.1455 10.0495 10.0495 10.1233 10.1233 11.6352 11.6352 11.6793 11.6793 12.4369 12.4369 12.5675 12.5675 13.5725 13.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3606-0.4313 ( 6007 PWs) bands (ev): -17.3117 -17.3117 -17.2363 -17.2363 -16.5061 -16.5061 -16.4959 -16.4959 -14.9916 -14.9916 -14.9595 -14.9595 -14.3737 -14.3737 -14.3534 -14.3534 -5.8287 -5.8287 -5.6505 -5.6505 -3.5410 -3.5410 -3.4799 -3.4799 -2.7767 -2.7767 -2.6399 -2.6399 -2.3603 -2.3603 -2.2225 -2.2225 -2.1409 -2.1409 -1.9527 -1.9527 -1.7895 -1.7895 -1.6353 -1.6353 -1.5327 -1.5327 -1.4646 -1.4646 -1.2965 -1.2965 -1.1571 -1.1571 -0.9878 -0.9878 -0.8418 -0.8418 -0.5737 -0.5737 -0.4844 -0.4844 -0.0882 -0.0882 -0.0175 -0.0175 0.3564 0.3564 0.5457 0.5457 1.6010 1.6010 1.9261 1.9261 2.0584 2.0584 2.1792 2.1792 2.6585 2.6585 2.7103 2.7103 3.1729 3.1729 3.2207 3.2207 3.6749 3.6749 3.7220 3.7220 4.0866 4.0866 4.2996 4.2996 8.1066 8.1066 8.2879 8.2879 10.3042 10.3042 10.6368 10.6368 11.5393 11.5393 11.6314 11.6314 12.8181 12.8181 12.8898 12.8898 13.3538 13.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2459 ev ! total energy = -509.73318865 Ry Harris-Foulkes estimate = -509.73318865 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.13980690 Ry hartree contribution = 153.13978342 Ry xc contribution = -124.18223353 Ry ewald contribution = -344.55093164 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CdxCO2x2.save init_run : 5.47s CPU 5.86s WALL ( 1 calls) electrons : 212.72s CPU 220.14s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.42s WALL ( 1 calls) potinit : 0.21s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 182.10s CPU 186.48s WALL ( 15 calls) sum_band : 27.66s CPU 28.89s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.26s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.23s CPU 0.24s WALL ( 16 calls) newd : 2.57s CPU 3.89s WALL ( 16 calls) mix_rho : 0.15s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.54s WALL ( 1209 calls) cegterg : 177.55s CPU 179.36s WALL ( 585 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.19s WALL ( 585 calls) addusdens : 2.30s CPU 3.26s WALL ( 15 calls) Called by *egterg: h_psi : 109.86s CPU 111.10s WALL ( 2182 calls) s_psi : 7.44s CPU 7.38s WALL ( 2182 calls) g_psi : 0.22s CPU 0.24s WALL ( 1558 calls) cdiaghg : 41.78s CPU 42.41s WALL ( 2143 calls) cegterg:over : 8.15s CPU 8.16s WALL ( 1558 calls) cegterg:upda : 5.58s CPU 5.52s WALL ( 1558 calls) cegterg:last : 2.81s CPU 2.74s WALL ( 629 calls) cdiaghg:chol : 2.56s CPU 2.61s WALL ( 2143 calls) cdiaghg:inve : 1.96s CPU 1.97s WALL ( 2143 calls) cdiaghg:para : 3.35s CPU 3.44s WALL ( 4286 calls) Called by h_psi: h_psi:vloc : 91.79s CPU 93.09s WALL ( 2182 calls) h_psi:vnl : 17.71s CPU 17.64s WALL ( 2182 calls) add_vuspsi : 8.62s CPU 8.46s WALL ( 2182 calls) General routines calbec : 12.26s CPU 12.41s WALL ( 2767 calls) fft : 0.60s CPU 0.59s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 96.54s CPU 98.19s WALL ( 824572 calls) interpolate : 0.18s CPU 0.17s WALL ( 124 calls) Parallel routines fft_scatter : 33.19s CPU 33.80s WALL ( 825176 calls) PWSCF : 3m44.19s CPU 4m 0.09s WALL This run was terminated on: 16:12:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=