Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 8 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 15 4 1324 721 120 Max 23 16 5 1337 739 131 Sum 793 545 169 47729 26233 4481 bravais-lattice index = 14 lattice parameter (alat) = 6.0641 a.u. unit-cell volume = 623.7618 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 6.064131 celldm(2)= 1.000000 celldm(3)= 2.797133 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.797133 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.357509 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.3985665 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3985665 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1191696), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1191696), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1191696), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1191696), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1191696), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.1250000 0.1191696), wk = 0.0208333 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1250000 0.2500000 0.1191696), wk = 0.0416667 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.1250000 0.3750000 0.1191696), wk = 0.0416667 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1191696), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 20) = ( 0.2500000 0.2500000 0.1191696), wk = 0.0208333 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.3750000 0.1191696), wk = 0.0416667 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1191696), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 26) = ( 0.3750000 0.3750000 0.1191696), wk = 0.0208333 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1191696), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1191696), wk = 0.0104167 k( 31) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 32) = ( -0.1250000 0.1250000 -0.1191696), wk = 0.0208333 k( 33) = ( -0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 34) = ( -0.1250000 0.2500000 -0.1191696), wk = 0.0416667 k( 35) = ( -0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 36) = ( -0.1250000 0.3750000 -0.1191696), wk = 0.0416667 k( 37) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 38) = ( -0.2500000 0.2500000 -0.1191696), wk = 0.0208333 k( 39) = ( -0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 40) = ( -0.2500000 0.3750000 -0.1191696), wk = 0.0416667 k( 41) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 42) = ( -0.3750000 0.3750000 -0.1191696), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0416667 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0416667 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 k( 31) = ( -0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 32) = ( -0.1250000 0.1250000 -0.3333333), wk = 0.0208333 k( 33) = ( -0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 34) = ( -0.1250000 0.2500000 -0.3333333), wk = 0.0416667 k( 35) = ( -0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 36) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0416667 k( 37) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 38) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 39) = ( -0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 40) = ( -0.2500000 0.3750000 -0.3333333), wk = 0.0416667 k( 41) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 42) = ( -0.3750000 0.3750000 -0.3333333), wk = 0.0208333 Dense grid: 47729 G-vectors FFT dimensions: ( 32, 32, 90) Smooth grid: 26233 G-vectors FFT dimensions: ( 27, 27, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 212, 96) NL pseudopotentials 0.44 Mb ( 106, 272) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1328) G-vector shells 0.01 Mb ( 675) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 212, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.80 Mb ( 272, 2, 96) Arrays for rho mixing 0.38 Mb ( 3072, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 79.96117, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.51E-05, avg # of iterations = 10.1 total cpu time spent up to now is 59.8 secs total energy = -597.67968843 Ry Harris-Foulkes estimate = -597.68591611 Ry estimated scf accuracy < 0.02530945 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.9 total cpu time spent up to now is 71.4 secs total energy = -597.68219443 Ry Harris-Foulkes estimate = -597.68183758 Ry estimated scf accuracy < 0.00121443 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.52E-06, avg # of iterations = 12.2 total cpu time spent up to now is 96.9 secs total energy = -597.68376467 Ry Harris-Foulkes estimate = -597.68410861 Ry estimated scf accuracy < 0.00069897 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.74E-07, avg # of iterations = 9.2 total cpu time spent up to now is 126.5 secs total energy = -597.68356749 Ry Harris-Foulkes estimate = -597.68450625 Ry estimated scf accuracy < 0.00136878 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 3.4 total cpu time spent up to now is 145.2 secs total energy = -597.68388870 Ry Harris-Foulkes estimate = -597.68390042 Ry estimated scf accuracy < 0.00002099 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 3.6 total cpu time spent up to now is 159.7 secs total energy = -597.68389234 Ry Harris-Foulkes estimate = -597.68389270 Ry estimated scf accuracy < 0.00000086 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 5.2 total cpu time spent up to now is 181.9 secs total energy = -597.68389351 Ry Harris-Foulkes estimate = -597.68389353 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 3.8 total cpu time spent up to now is 195.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3325 PWs) bands (ev): -21.1234 -21.1234 -20.4065 -20.4065 -20.4064 -20.4064 -19.4160 -19.4160 -18.0264 -18.0264 -18.0176 -18.0176 -17.9264 -17.9264 -17.9263 -17.9263 -3.5758 -3.5758 -2.8911 -2.8911 -2.7395 -2.7395 -2.5668 -2.5668 -2.3869 -2.3869 -2.0528 -2.0528 -1.9755 -1.9755 -1.9163 -1.9163 -1.7232 -1.7232 -1.1112 -1.1112 -1.0732 -1.0732 -0.4095 -0.4095 0.4723 0.4723 0.4868 0.4868 0.7801 0.7801 1.2625 1.2625 1.4959 1.4959 1.5924 1.5924 1.7370 1.7370 1.8052 1.8052 1.9678 1.9678 2.0402 2.0402 2.2121 2.2121 2.2372 2.2372 16.7512 16.7512 17.5484 17.5484 17.5506 17.5506 18.5043 18.5043 18.9512 18.9512 20.3925 20.3925 20.3927 20.3927 21.0365 21.0365 21.5026 21.5026 21.5094 21.5094 21.7746 21.7746 21.8180 21.8180 22.5776 22.5776 22.5797 22.5797 22.7707 22.7707 23.1384 23.1384 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 0.1684 0.1684 0.1093 0.1093 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 0.1192 ( 3312 PWs) bands (ev): -21.0360 -21.0360 -20.7849 -20.7849 -19.9681 -19.9681 -19.5819 -19.5819 -18.0086 -18.0085 -17.9776 -17.9775 -17.9656 -17.9655 -17.9266 -17.9265 -3.3654 -3.3544 -2.9857 -2.9122 -2.8426 -2.7168 -2.6678 -2.5651 -2.3392 -2.2619 -2.1363 -2.1361 -2.0264 -2.0166 -1.9795 -1.9159 -1.8740 -1.8596 -1.7962 -1.6640 -0.2823 -0.2520 -0.0206 0.0134 0.0661 0.0903 0.6546 0.6623 0.8419 0.9265 1.2717 1.3037 1.3365 1.3565 1.3649 1.5624 1.6133 1.6459 1.6944 1.8170 1.9694 2.0899 2.1027 2.1081 2.1569 2.1879 2.2075 2.2431 16.8814 16.8822 17.1906 17.1922 17.9645 17.9665 18.3593 18.3604 19.2999 19.3001 20.0297 20.0298 20.5060 20.5083 20.7784 20.7816 21.3320 21.3383 21.4422 21.4429 21.5231 21.5238 21.7153 21.7178 22.4808 22.4863 22.5609 22.5619 22.6675 22.6690 22.7530 22.7538 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 0.9445 0.9420 0.0428 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 3315 PWs) bands (ev): -21.0288 -21.0288 -20.3257 -20.3257 -20.3239 -20.3239 -19.3555 -19.3555 -18.2553 -18.2552 -18.1144 -18.1143 -18.0135 -18.0134 -17.8712 -17.8711 -3.6262 -3.6252 -2.8573 -2.8319 -2.7422 -2.7235 -2.4443 -2.4390 -2.3643 -2.3587 -2.0410 -2.0250 -1.8909 -1.8817 -1.7767 -1.7282 -1.5772 -1.5597 -1.0906 -1.0659 -0.9582 -0.9487 -0.5795 -0.5587 0.1435 0.1975 0.2427 0.3111 1.0308 1.0878 1.1042 1.1216 1.3124 1.3665 1.4038 1.4416 1.5892 1.6097 1.6274 1.7283 1.8352 1.8958 1.9137 1.9698 2.1284 2.1592 2.1778 2.1883 17.1346 17.1349 17.8765 17.8766 17.9012 17.9019 18.7764 18.7775 19.3269 19.3270 20.2698 20.2745 20.4713 20.4771 20.7379 20.7382 21.2758 21.2785 21.4410 21.4416 21.8684 21.8693 22.1630 22.1645 22.4834 22.4883 22.5134 22.5168 22.8753 22.8764 23.1325 23.1405 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 0.9491 0.9470 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 0.1250 0.1192 ( 3298 PWs) bands (ev): -20.9428 -20.9427 -20.6961 -20.6961 -19.8957 -19.8956 -19.5181 -19.5180 -18.2238 -18.2237 -18.1601 -18.1601 -17.9584 -17.9584 -17.8934 -17.8934 -3.4191 -3.4100 -3.0063 -2.9552 -2.7696 -2.6708 -2.5680 -2.4886 -2.3257 -2.2475 -2.1129 -2.0136 -1.9698 -1.9116 -1.8742 -1.7847 -1.7216 -1.6641 -1.5859 -1.5083 -0.4975 -0.4636 -0.1917 -0.1540 0.0600 0.1070 0.5222 0.5463 0.9898 1.0530 1.0749 1.1369 1.1997 1.2611 1.3153 1.3995 1.4196 1.4890 1.5977 1.6684 1.8289 1.9303 1.9621 2.0111 2.0932 2.1431 2.1767 2.2032 17.2711 17.2720 17.5778 17.5795 18.2503 18.2513 18.6332 18.6337 19.6308 19.6308 20.1844 20.1876 20.2945 20.2972 20.5710 20.5725 21.1391 21.1410 21.3077 21.3095 21.7588 21.7600 22.0969 22.0987 22.3030 22.3068 22.5138 22.5169 23.1184 23.1215 23.2932 23.2998 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 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 0.2500-0.0000 ( 3295 PWs) bands (ev): -20.7543 -20.7543 -20.0959 -20.0958 -20.0878 -20.0877 -19.1948 -19.1948 -18.6841 -18.6841 -18.3749 -18.3748 -18.2473 -18.2471 -17.9452 -17.9451 -3.6641 -3.6632 -2.7311 -2.7019 -2.6324 -2.6034 -2.3913 -2.3699 -2.1024 -2.0969 -1.9343 -1.9084 -1.5863 -1.5417 -1.4563 -1.3520 -1.2342 -1.2128 -1.1383 -1.1000 -0.8663 -0.7857 -0.6578 -0.6450 -0.2136 -0.1670 -0.0938 -0.0698 0.6158 0.6701 0.6959 0.7552 0.9166 0.9707 1.1184 1.1209 1.3035 1.3901 1.5065 1.5372 1.5847 1.5916 1.7601 1.8305 1.8962 1.9493 2.0978 2.1108 18.1312 18.1316 18.7173 18.7174 18.7559 18.7571 19.4302 19.4325 19.7506 19.7523 20.0942 20.0943 20.2052 20.2056 20.9425 20.9469 21.2819 21.2832 21.7220 21.7233 21.7655 21.7714 22.2350 22.2376 22.5135 22.5174 22.7119 22.7156 23.2695 23.2729 23.8405 23.9294 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 0.0000 0.0000 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 0.2500 0.1192 ( 3284 PWs) bands (ev): -20.6728 -20.6728 -20.4399 -20.4399 -19.6935 -19.6935 -19.3461 -19.3460 -18.6280 -18.6279 -18.5013 -18.5013 -18.1142 -18.1141 -17.9887 -17.9887 -3.4599 -3.4541 -2.9969 -2.9732 -2.5662 -2.5047 -2.3245 -2.2729 -2.2632 -2.1980 -1.9258 -1.8329 -1.7341 -1.7082 -1.5365 -1.4829 -1.3926 -1.3515 -1.2342 -1.1706 -0.7301 -0.6929 -0.4874 -0.4643 -0.0519 -0.0315 0.2619 0.3058 0.5540 0.6037 0.7952 0.8425 0.9067 0.9775 1.0240 1.0699 1.2098 1.2784 1.2896 1.3865 1.6214 1.6292 1.7562 1.7978 1.9417 1.9452 2.0573 2.0730 18.2969 18.2979 18.6273 18.6292 18.9241 18.9249 19.2441 19.2461 19.6829 19.6848 20.0491 20.0504 20.3134 20.3164 20.6101 20.6130 21.3253 21.3292 21.7392 21.7415 22.0546 22.0596 22.2269 22.2286 22.6213 22.6223 22.8155 22.8241 23.2035 23.2097 23.5806 23.5823 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 0.0000 0.0000 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 0.3750-0.0000 ( 3287 PWs) bands (ev): -20.3283 -20.3283 -19.7618 -19.7617 -19.7389 -19.7388 -19.2182 -19.2182 -19.0476 -19.0476 -18.7526 -18.7524 -18.4892 -18.4890 -18.1463 -18.1463 -3.5406 -3.5404 -2.7822 -2.7816 -2.3610 -2.3585 -2.3361 -2.3026 -1.7399 -1.7361 -1.6317 -1.6302 -1.3430 -1.2591 -1.1761 -1.1399 -1.0344 -0.9768 -0.9714 -0.9567 -0.8410 -0.8342 -0.5575 -0.5521 -0.2382 -0.1813 -0.1521 -0.1038 -0.0427 -0.0260 0.0893 0.1290 0.3627 0.3864 0.5329 0.5396 0.9565 0.9744 1.1712 1.1835 1.4848 1.5160 1.5352 1.5702 1.8896 1.8922 2.0719 2.0786 18.9564 18.9581 19.0143 19.0164 19.5431 19.5437 19.8719 19.8741 20.0592 20.0619 20.3752 20.3788 20.4221 20.4264 21.2280 21.2325 21.4610 21.4612 21.8679 21.8729 22.4897 22.4906 22.6435 22.6457 22.9587 22.9657 23.1356 23.1376 23.2805 23.2899 24.1398 24.1479 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 0.8114 0.8089 0.0000 0.0000 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 0.3750 0.1192 ( 3291 PWs) bands (ev): -20.2555 -20.2555 -20.0498 -20.0498 -19.4335 -19.4334 -19.2405 -19.2404 -19.0420 -19.0420 -18.9037 -18.9036 -18.3550 -18.3549 -18.2035 -18.2034 -3.3373 -3.3343 -2.8388 -2.8293 -2.5984 -2.5965 -2.1757 -2.1619 -2.0180 -2.0161 -1.7268 -1.6948 -1.3778 -1.3426 -1.1264 -1.0798 -1.0608 -0.9956 -0.9087 -0.9030 -0.6757 -0.6038 -0.5635 -0.5016 -0.3945 -0.3732 -0.2407 -0.2192 0.2067 0.2104 0.3285 0.3426 0.4811 0.5352 0.5974 0.6368 0.8592 0.8851 1.0394 1.0791 1.4544 1.4802 1.5267 1.5432 1.8602 1.8742 1.9829 1.9922 19.0451 19.0461 19.1421 19.1441 19.6932 19.6964 19.8442 19.8470 20.0326 20.0357 20.1089 20.1117 20.4566 20.4618 20.7833 20.7919 21.6684 21.6701 21.8972 21.9006 22.6694 22.6761 22.7658 22.7703 22.9527 22.9531 23.0725 23.0738 23.5544 23.5651 23.6327 23.6437 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 3278 PWs) bands (ev): -19.8016 -19.8016 -19.8015 -19.8015 -19.4704 -19.4704 -19.4702 -19.4702 -19.0912 -19.0912 -19.0911 -19.0911 -18.3992 -18.3992 -18.3991 -18.3991 -3.2139 -3.2139 -3.2137 -3.2137 -1.9617 -1.9617 -1.9240 -1.9240 -1.9174 -1.9174 -1.8859 -1.8859 -1.0024 -1.0024 -0.9966 -0.9966 -0.8420 -0.8420 -0.7695 -0.7695 -0.6041 -0.6041 -0.6004 -0.6004 -0.3634 -0.3634 -0.3479 -0.3479 -0.0774 -0.0774 -0.0210 -0.0210 0.0634 0.0634 0.0865 0.0865 0.8556 0.8556 0.8901 0.8901 1.3712 1.3712 1.4030 1.4030 2.0145 2.0145 2.0170 2.0170 18.9779 18.9779 18.9819 18.9819 19.8697 19.8697 19.8703 19.8703 20.3049 20.3049 20.3083 20.3083 21.4664 21.4664 21.4670 21.4670 21.6282 21.6282 21.6328 21.6328 22.6460 22.6460 22.6473 22.6473 23.4993 23.4993 23.5093 23.5093 24.1257 24.1258 24.1392 24.1393 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 0.7433 0.7433 0.7349 0.7349 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1192 ( 3282 PWs) bands (ev): -19.7549 -19.7549 -19.7549 -19.7549 -19.5705 -19.5705 -19.5704 -19.5704 -19.0149 -19.0149 -19.0148 -19.0148 -18.4222 -18.4222 -18.4222 -18.4222 -3.0154 -3.0154 -3.0147 -3.0147 -2.5048 -2.5048 -2.5017 -2.5017 -1.5123 -1.5123 -1.5020 -1.5020 -1.1618 -1.1618 -1.1390 -1.1390 -0.8332 -0.8332 -0.7655 -0.7655 -0.6820 -0.6820 -0.6031 -0.6030 -0.3560 -0.3559 -0.3237 -0.3237 -0.0463 -0.0463 -0.0205 -0.0205 0.3554 0.3555 0.3840 0.3840 0.7555 0.7555 0.7923 0.7923 1.3841 1.3841 1.4015 1.4016 1.9276 1.9276 1.9335 1.9335 19.0588 19.0588 19.0618 19.0618 19.9928 19.9928 19.9974 19.9974 20.3011 20.3011 20.3062 20.3062 20.8839 20.8839 20.8876 20.8876 21.9702 21.9702 21.9737 21.9737 22.8398 22.8398 22.8449 22.8449 23.2747 23.2747 23.2818 23.2818 23.9205 23.9205 23.9295 23.9295 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1250-0.0000 ( 3311 PWs) bands (ev): -20.9378 -20.9378 -20.2635 -20.2635 -20.2302 -20.2302 -19.2999 -19.2998 -18.3298 -18.3298 -18.3205 -18.3203 -17.9808 -17.9808 -17.9396 -17.9394 -3.6196 -3.6176 -3.0381 -3.0358 -2.6206 -2.5863 -2.5487 -2.5365 -2.4140 -2.3652 -1.9780 -1.9450 -1.8209 -1.8110 -1.6866 -1.6731 -1.1931 -1.1704 -1.0170 -1.0112 -0.9646 -0.9186 -0.5656 -0.5347 -0.3187 -0.3068 0.5136 0.5193 0.6736 0.6928 0.8799 0.8973 1.0736 1.1023 1.3325 1.3372 1.5558 1.5913 1.7401 1.7441 1.8342 1.8625 1.9164 1.9374 2.0713 2.1361 2.2581 2.2822 17.5122 17.5132 18.1757 18.1764 18.2787 18.2799 19.0622 19.0639 19.5829 19.5830 20.3285 20.3303 20.4896 20.4913 20.8366 20.8380 21.1136 21.1143 21.5574 21.5662 21.7021 21.7051 22.0006 22.0009 22.2961 22.2969 22.4900 22.4913 22.7790 22.7810 23.2353 23.2384 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 0.0036 0.0019 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 = 0.1250 0.1250 0.1192 ( 3300 PWs) bands (ev): -20.8533 -20.8533 -20.6111 -20.6111 -19.8270 -19.8269 -19.4586 -19.4586 -18.3252 -18.3251 -18.3139 -18.3139 -17.9678 -17.9678 -17.9454 -17.9453 -3.4149 -3.4069 -3.0680 -3.0528 -2.7196 -2.6852 -2.6360 -2.5796 -2.4247 -2.3857 -2.1504 -2.1267 -1.8482 -1.8134 -1.6815 -1.6693 -1.3966 -1.3431 -1.2738 -1.1913 -0.6240 -0.5913 -0.4429 -0.4263 0.1015 0.1308 0.5123 0.5434 0.6490 0.6763 0.8118 0.8291 1.0793 1.1351 1.2717 1.3667 1.4375 1.5039 1.5914 1.6581 1.7563 1.8713 1.9152 1.9708 2.1298 2.1510 2.2384 2.2589 17.6545 17.6557 17.9583 17.9602 18.5461 18.5470 18.9232 18.9244 19.8373 19.8373 20.2043 20.2057 20.3773 20.3796 20.5303 20.5333 21.2166 21.2170 21.2409 21.2434 21.9397 21.9407 22.0676 22.0713 22.1921 22.1960 22.6121 22.6140 23.1334 23.1341 23.2739 23.2760 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 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 = 0.1250 0.2500-0.0000 ( 3303 PWs) bands (ev): -20.6746 -20.6746 -20.0596 -20.0596 -19.9912 -19.9912 -19.1566 -19.1566 -18.7165 -18.7164 -18.5201 -18.5200 -18.2089 -18.2088 -18.0108 -18.0108 -3.6005 -3.5985 -3.1252 -3.1244 -2.7568 -2.7359 -2.5559 -2.5345 -2.1264 -2.0510 -1.9641 -1.8882 -1.6964 -1.6651 -1.4256 -1.3901 -1.3051 -1.2785 -0.8819 -0.8535 -0.7356 -0.6607 -0.4453 -0.3848 -0.3568 -0.3159 -0.0969 -0.0739 0.0949 0.1142 0.5136 0.5371 0.8799 0.9323 1.2418 1.2740 1.3915 1.4187 1.5131 1.5199 1.7364 1.7657 1.8290 1.9684 1.9820 2.1324 2.2384 2.2675 18.4710 18.4735 18.9951 18.9971 19.0387 19.0412 19.6866 19.6910 19.8219 19.8238 20.2128 20.2130 20.3405 20.3407 20.9717 20.9744 21.1617 21.1700 21.5442 21.5482 21.8263 21.8276 22.2511 22.2554 22.6019 22.6091 22.8827 22.8868 23.0621 23.0646 23.3700 23.3756 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 0.0094 0.0070 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 = 0.1250 0.2500 0.1192 ( 3300 PWs) bands (ev): -20.5947 -20.5947 -20.3672 -20.3672 -19.6362 -19.6361 -19.3010 -19.3010 -18.6745 -18.6745 -18.5845 -18.5844 -18.1364 -18.1363 -18.0441 -18.0440 -3.4133 -3.4079 -3.1328 -3.1280 -2.7349 -2.7074 -2.6218 -2.5972 -2.3881 -2.3692 -2.1813 -2.1590 -1.5437 -1.5284 -1.3758 -1.3379 -1.1838 -1.1748 -0.9821 -0.9443 -0.7230 -0.6854 -0.5886 -0.5676 -0.1016 -0.0719 -0.0022 0.0470 0.2748 0.3110 0.6188 0.6617 0.8759 0.9155 1.1161 1.1552 1.3772 1.3997 1.4391 1.4639 1.6547 1.7372 1.7908 1.8203 2.0970 2.1427 2.2247 2.2350 18.6398 18.6421 18.9678 18.9699 19.1854 19.1883 19.4681 19.4721 19.8147 19.8208 20.1699 20.1729 20.3829 20.3848 20.7579 20.7606 21.2414 21.2435 21.4630 21.4652 22.0797 22.0840 22.3032 22.3066 22.4594 22.4648 22.7658 22.7700 23.1868 23.1903 23.5089 23.5107 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 0.7875 0.7595 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 = 0.1250 0.3750-0.0000 ( 3289 PWs) bands (ev): -20.2685 -20.2685 -19.7535 -19.7535 -19.6565 -19.6564 -19.2230 -19.2229 -19.0361 -19.0359 -18.7758 -18.7756 -18.4803 -18.4801 -18.1843 -18.1843 -3.4988 -3.4973 -3.0166 -3.0090 -2.8789 -2.8486 -2.3770 -2.3540 -2.0501 -2.0143 -1.9368 -1.9222 -1.6942 -1.6708 -1.5532 -1.4837 -1.1715 -1.1443 -0.8594 -0.8235 -0.7454 -0.7115 -0.5466 -0.5188 -0.2664 -0.2634 -0.1494 -0.0960 -0.0154 0.0237 0.1777 0.2186 0.7135 0.7322 1.0539 1.0638 1.1921 1.2416 1.2582 1.3134 1.6104 1.7092 1.7263 1.7592 1.9560 2.0005 2.1117 2.1255 18.8250 18.8275 18.9625 18.9645 19.9211 19.9238 20.0416 20.0463 20.1894 20.1941 20.4459 20.4536 20.7424 20.7459 21.2251 21.2277 21.5429 21.5447 21.9372 21.9408 22.4153 22.4218 22.7546 22.7598 22.9814 22.9875 23.3372 23.3440 23.7815 23.7843 23.8153 23.8186 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 0.0103 0.0091 0.0000 0.0000 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 = 0.1250 0.3750 0.1192 ( 3289 PWs) bands (ev): -20.1977 -20.1977 -19.9987 -19.9987 -19.4018 -19.4017 -19.2356 -19.2355 -19.0342 -19.0341 -18.9043 -18.9042 -18.3703 -18.3702 -18.2359 -18.2358 -3.3280 -3.3254 -3.0323 -3.0301 -2.7811 -2.7646 -2.4916 -2.4769 -2.3188 -2.2915 -2.1451 -2.1247 -1.5597 -1.5349 -1.4462 -1.4380 -1.1655 -1.1443 -0.9442 -0.9272 -0.7616 -0.7518 -0.5234 -0.4848 -0.2673 -0.2452 -0.1064 -0.0921 0.2579 0.2903 0.4358 0.4778 0.7007 0.7224 0.9737 1.0131 1.1372 1.1596 1.2083 1.2644 1.5819 1.6340 1.6720 1.7172 1.9501 1.9935 2.0772 2.0899 18.9811 18.9831 19.0740 19.0756 19.8734 19.8760 20.0732 20.0752 20.1885 20.1937 20.4254 20.4288 20.6157 20.6179 21.0071 21.0104 21.5099 21.5124 21.7625 21.7683 22.6926 22.6983 22.7605 22.7646 23.0217 23.0244 23.2008 23.2106 23.7685 23.7781 24.0737 24.0838 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 0.1058 0.0895 0.0000 0.0000 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 = 0.1250-0.5000 0.0000 ( 3276 PWs) bands (ev): -19.7727 -19.7727 -19.7726 -19.7726 -19.4541 -19.4540 -19.4539 -19.4538 -19.0613 -19.0613 -19.0612 -19.0611 -18.4097 -18.4097 -18.4096 -18.4096 -3.2560 -3.2560 -3.2184 -3.2184 -2.5867 -2.5867 -2.5705 -2.5705 -2.0032 -2.0031 -1.9595 -1.9594 -1.6027 -1.6027 -1.5885 -1.5885 -1.1331 -1.1331 -1.0554 -1.0554 -0.6170 -0.6169 -0.5317 -0.5316 -0.4005 -0.4005 -0.3041 -0.3040 0.3514 0.3514 0.4371 0.4371 0.5665 0.5666 0.6468 0.6469 1.2261 1.2261 1.2792 1.2792 1.5624 1.5625 1.6233 1.6233 1.9876 1.9876 2.0024 2.0024 18.7409 18.7409 18.7430 18.7430 20.2069 20.2069 20.2100 20.2100 20.2975 20.2976 20.3041 20.3042 21.6780 21.6780 21.6823 21.6823 21.8715 21.8716 21.8798 21.8798 22.7372 22.7373 22.7404 22.7404 23.7236 23.7236 23.7362 23.7362 24.1111 24.1111 24.1196 24.1196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.5000 0.1192 ( 3272 PWs) bands (ev): -19.7273 -19.7273 -19.7273 -19.7273 -19.5490 -19.5490 -19.5489 -19.5489 -18.9888 -18.9888 -18.9887 -18.9887 -18.4328 -18.4328 -18.4328 -18.4328 -3.0939 -3.0939 -3.0534 -3.0534 -2.7481 -2.7481 -2.7080 -2.7080 -2.0305 -2.0304 -2.0077 -2.0077 -1.7479 -1.7478 -1.7248 -1.7248 -1.0575 -1.0575 -0.9793 -0.9793 -0.7516 -0.7516 -0.6761 -0.6761 -0.0637 -0.0636 0.0161 0.0161 0.3134 0.3134 0.3641 0.3641 0.7000 0.7000 0.7612 0.7612 1.1007 1.1007 1.1411 1.1411 1.5965 1.5966 1.6308 1.6308 1.9259 1.9259 1.9410 1.9410 18.9002 18.9002 18.9019 18.9019 19.9447 19.9447 19.9474 19.9474 20.4977 20.4977 20.5040 20.5040 21.2484 21.2484 21.2525 21.2525 22.1698 22.1698 22.1743 22.1743 22.9571 22.9572 22.9638 22.9638 23.4266 23.4266 23.4340 23.4340 24.0358 24.0358 24.0477 24.0477 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 3289 PWs) bands (ev): -20.4461 -20.4461 -19.9078 -19.9078 -19.7710 -19.7710 -19.0881 -19.0881 -18.8168 -18.8167 -18.7703 -18.7703 -18.2644 -18.2644 -18.1646 -18.1645 -3.5884 -3.5841 -3.3564 -3.3539 -3.1173 -3.1144 -2.7680 -2.7584 -2.3759 -2.3111 -2.0932 -2.0869 -2.0472 -1.9628 -1.5645 -1.5115 -1.3699 -1.3426 -0.9560 -0.9491 -0.7750 -0.7613 -0.4535 -0.4323 -0.2115 -0.2054 -0.0580 -0.0311 0.1126 0.1189 0.6355 0.6472 0.8701 0.8835 1.1733 1.2002 1.4100 1.4519 1.6699 1.6781 1.7898 1.9166 2.0726 2.1033 2.1560 2.2981 2.3698 2.4169 18.9712 18.9756 19.2246 19.2335 19.7179 19.7246 20.0577 20.0620 20.3000 20.3062 20.4076 20.4178 20.5217 20.5225 21.1543 21.1602 21.4747 21.4758 21.5281 21.5327 22.1031 22.1083 22.4166 22.4177 22.7993 22.8059 23.1311 23.1345 23.1364 23.1396 23.5937 23.5961 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 0.6105 0.5912 0.0300 0.0215 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 = 0.2500 0.2500 0.1192 ( 3295 PWs) bands (ev): -20.3716 -20.3716 -20.1611 -20.1611 -19.4818 -19.4817 -19.1960 -19.1959 -18.8207 -18.8206 -18.7866 -18.7865 -18.2307 -18.2306 -18.1814 -18.1813 -3.4861 -3.4794 -3.3377 -3.3282 -2.9675 -2.9558 -2.7958 -2.7917 -2.5939 -2.5736 -2.3947 -2.3685 -1.8901 -1.8799 -1.7685 -1.7404 -1.1614 -1.1372 -0.9855 -0.9706 -0.6312 -0.6167 -0.4058 -0.3558 -0.2656 -0.2570 -0.0554 -0.0454 0.3181 0.3478 0.6728 0.6887 0.8931 0.9026 1.1095 1.1244 1.4094 1.4339 1.5609 1.5854 1.8257 1.8871 1.9903 2.0159 2.2494 2.3058 2.3578 2.3779 19.1825 19.1853 19.3319 19.3382 19.7631 19.7693 20.0430 20.0504 20.1973 20.2040 20.4057 20.4139 20.6461 20.6501 21.0408 21.0419 21.1493 21.1523 21.3020 21.3051 22.0747 22.0753 22.4248 22.4287 22.6687 22.6709 23.1081 23.1114 23.3254 23.3274 23.7363 23.7393 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 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 = 0.2500 0.3750-0.0000 ( 3282 PWs) bands (ev): -20.1014 -20.1014 -19.6739 -19.6738 -19.5088 -19.5088 -19.2198 -19.2197 -19.0691 -19.0689 -18.7821 -18.7820 -18.4753 -18.4751 -18.2934 -18.2933 -3.6635 -3.6603 -3.3617 -3.3324 -3.2541 -3.2174 -2.8664 -2.8481 -2.7355 -2.7055 -2.4860 -2.4076 -2.2702 -2.1504 -1.8778 -1.8457 -1.7519 -1.6911 -1.1444 -1.1279 -0.9105 -0.8561 -0.5591 -0.5223 -0.3270 -0.2815 0.2294 0.2799 0.5367 0.6176 0.7406 0.7812 1.1532 1.2084 1.5260 1.5602 1.5755 1.5972 1.6142 1.6400 1.7112 1.8161 1.9988 2.0055 2.1728 2.2715 2.3511 2.4011 18.6177 18.6223 18.8823 18.8888 19.9589 19.9630 20.2175 20.2209 20.7236 20.7282 20.9851 20.9930 21.4727 21.4815 21.5897 21.5962 21.9656 21.9711 22.1496 22.1568 22.8439 22.8541 23.0104 23.0240 23.2722 23.2737 23.6400 23.6450 23.9790 23.9807 24.1354 24.1379 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 0.6445 0.4868 0.0003 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 k = 0.2500 0.3750 0.1192 ( 3285 PWs) bands (ev): -20.0366 -20.0365 -19.8585 -19.8585 -19.3509 -19.3508 -19.2335 -19.2334 -19.0288 -19.0287 -18.8697 -18.8696 -18.4171 -18.4170 -18.3290 -18.3289 -3.5696 -3.5649 -3.3921 -3.3849 -3.1090 -3.1031 -2.9082 -2.8962 -2.7861 -2.7575 -2.5024 -2.4589 -2.3137 -2.2949 -2.0311 -2.0043 -1.6428 -1.6208 -1.3530 -1.3384 -0.7695 -0.7548 -0.5389 -0.5143 -0.0843 -0.0578 0.3359 0.3471 0.6621 0.6777 0.7931 0.8140 1.1186 1.1737 1.3129 1.3553 1.5260 1.5472 1.6212 1.6487 1.7958 1.8349 1.9250 1.9519 2.2385 2.2854 2.3403 2.3625 18.8667 18.8705 19.0528 19.0590 19.8165 19.8216 20.0160 20.0184 20.6510 20.6584 20.9716 20.9753 21.4224 21.4256 21.5937 21.6034 21.8811 21.8832 22.0446 22.0485 22.9265 22.9323 23.0157 23.0210 23.2247 23.2255 23.6605 23.6661 23.8560 23.8603 24.1210 24.1272 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 0.9865 0.9830 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 k = 0.2500-0.5000 0.0000 ( 3272 PWs) bands (ev): -19.6992 -19.6992 -19.6991 -19.6991 -19.4190 -19.4189 -19.4189 -19.4188 -18.9769 -18.9769 -18.9768 -18.9768 -18.4453 -18.4453 -18.4452 -18.4452 -3.4911 -3.4911 -3.4694 -3.4693 -3.2138 -3.2138 -3.1693 -3.1693 -2.6681 -2.6680 -2.6358 -2.6358 -2.1748 -2.1748 -2.1420 -2.1420 -1.6998 -1.6998 -1.5621 -1.5621 -0.6464 -0.6464 -0.5821 -0.5821 -0.1786 -0.1785 -0.1146 -0.1146 1.0253 1.0253 1.0799 1.0799 1.3257 1.3258 1.4077 1.4078 1.6043 1.6043 1.6766 1.6767 1.8755 1.8755 1.9520 1.9520 2.1460 2.1460 2.2274 2.2274 18.5437 18.5437 18.5471 18.5471 19.9947 19.9948 19.9977 19.9978 20.9204 20.9204 20.9259 20.9260 22.1381 22.1381 22.1479 22.1479 22.6020 22.6021 22.6137 22.6137 23.1998 23.1999 23.2098 23.2098 24.1212 24.1213 24.1249 24.1249 24.4722 24.4723 24.4784 24.4785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.1192 ( 3276 PWs) bands (ev): -19.6570 -19.6569 -19.6569 -19.6569 -19.4999 -19.4999 -19.4998 -19.4998 -18.9141 -18.9141 -18.9141 -18.9140 -18.4696 -18.4696 -18.4695 -18.4695 -3.3983 -3.3983 -3.3778 -3.3778 -3.2276 -3.2276 -3.1913 -3.1913 -2.7443 -2.7443 -2.7231 -2.7231 -2.2429 -2.2429 -2.2126 -2.2126 -1.5743 -1.5743 -1.4871 -1.4871 -0.9183 -0.9182 -0.8618 -0.8618 0.2434 0.2434 0.2913 0.2913 1.0430 1.0431 1.0722 1.0723 1.2728 1.2728 1.3413 1.3414 1.4447 1.4448 1.4744 1.4744 1.9854 1.9854 2.0472 2.0472 2.1213 2.1213 2.1862 2.1862 18.7796 18.7796 18.7824 18.7824 19.7302 19.7303 19.7329 19.7329 20.9156 20.9157 20.9224 20.9224 21.9998 21.9998 22.0099 22.0099 22.7647 22.7647 22.7714 22.7714 23.2448 23.2448 23.2533 23.2534 23.9827 23.9827 23.9876 23.9876 24.2440 24.2440 24.2550 24.2550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.3750-0.0000 ( 3274 PWs) bands (ev): -19.8633 -19.8633 -19.5437 -19.5436 -19.4662 -19.4662 -19.2293 -19.2292 -19.0817 -19.0816 -18.7455 -18.7454 -18.5083 -18.5081 -18.4304 -18.4303 -3.9652 -3.9626 -3.5665 -3.5578 -3.5326 -3.5247 -3.3767 -3.3581 -3.0088 -2.9872 -2.9801 -2.9300 -2.5779 -2.5037 -2.2294 -2.2119 -2.1164 -2.1085 -1.4459 -1.4339 -0.9146 -0.8850 -0.5840 -0.5402 -0.2272 -0.2062 0.4090 0.4206 1.0326 1.0594 1.3061 1.3329 1.4686 1.4960 1.5794 1.6427 1.6775 1.7157 1.9597 1.9851 2.0386 2.0711 2.2993 2.3032 2.3657 2.4293 2.5060 2.5617 18.4584 18.4612 18.7628 18.7673 19.8927 19.8974 19.9387 19.9393 21.2980 21.3014 21.3056 21.3062 22.2518 22.2636 22.2934 22.2988 22.4914 22.4976 23.0452 23.0502 23.1991 23.2091 23.6695 23.6788 23.8005 23.8012 23.8948 23.9002 24.2740 24.2742 24.6182 24.6196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.3750 0.1192 ( 3269 PWs) bands (ev): -19.8088 -19.8088 -19.6672 -19.6671 -19.3985 -19.3985 -19.3006 -19.3005 -18.9517 -18.9516 -18.7897 -18.7896 -18.4999 -18.4997 -18.4524 -18.4523 -3.8673 -3.8641 -3.6483 -3.6426 -3.4627 -3.4587 -3.3594 -3.3522 -3.0475 -3.0433 -2.9694 -2.9480 -2.6724 -2.6512 -2.4102 -2.3913 -1.8253 -1.8116 -1.4634 -1.4565 -1.0202 -1.0049 -0.7637 -0.7411 0.1807 0.2136 0.5297 0.5448 0.9844 1.0179 1.2533 1.2761 1.3695 1.3890 1.4430 1.4502 1.7867 1.8105 1.9681 1.9949 2.1134 2.1254 2.2357 2.2403 2.4131 2.4419 2.4866 2.5157 18.7595 18.7613 19.0000 19.0055 19.6536 19.6616 19.7339 19.7363 21.0217 21.0278 21.3219 21.3252 22.1618 22.1737 22.1836 22.1889 22.6830 22.6870 22.8420 22.8432 23.3003 23.3016 23.6830 23.6858 23.7987 23.8018 23.9195 23.9234 24.1324 24.1373 24.2988 24.2994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.5000 0.0000 ( 3262 PWs) bands (ev): -19.6178 -19.6178 -19.6177 -19.6177 -19.3928 -19.3927 -19.3927 -19.3926 -18.8620 -18.8619 -18.8619 -18.8618 -18.5088 -18.5087 -18.5087 -18.5086 -3.9398 -3.9398 -3.9349 -3.9349 -3.5114 -3.5113 -3.4849 -3.4848 -3.2060 -3.2059 -3.1911 -3.1911 -2.5528 -2.5528 -2.5078 -2.5078 -1.8873 -1.8873 -1.7697 -1.7697 -0.7912 -0.7911 -0.7591 -0.7590 0.1633 0.1634 0.1848 0.1849 1.3191 1.3191 1.3736 1.3736 1.5624 1.5624 1.5979 1.5979 1.9510 1.9510 2.0144 2.0144 2.2787 2.2787 2.3468 2.3468 2.4452 2.4452 2.5426 2.5426 18.5434 18.5434 18.5459 18.5459 19.8274 19.8274 19.8299 19.8299 21.3897 21.3897 21.3931 21.3931 22.7028 22.7028 22.7121 22.7121 23.1166 23.1166 23.1260 23.1260 23.6540 23.6540 23.6688 23.6688 24.0454 24.0454 24.0487 24.0487 24.5935 24.5935 24.5992 24.5992 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 0.9988 0.9988 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.5000 0.1192 ( 3264 PWs) bands (ev): -19.5782 -19.5782 -19.5782 -19.5781 -19.4585 -19.4585 -19.4584 -19.4584 -18.8053 -18.8053 -18.8052 -18.8052 -18.5394 -18.5394 -18.5393 -18.5392 -3.8463 -3.8463 -3.8390 -3.8390 -3.6136 -3.6136 -3.5966 -3.5966 -3.1520 -3.1520 -3.1400 -3.1400 -2.6998 -2.6998 -2.6788 -2.6788 -1.6375 -1.6375 -1.5670 -1.5670 -1.0134 -1.0134 -0.9748 -0.9748 0.4155 0.4155 0.4458 0.4458 1.1124 1.1124 1.1519 1.1520 1.6859 1.6859 1.7199 1.7199 1.8839 1.8839 1.9459 1.9459 2.3234 2.3234 2.3840 2.3840 2.4259 2.4259 2.4999 2.4999 18.8333 18.8334 18.8358 18.8359 19.5911 19.5911 19.5937 19.5937 21.3027 21.3027 21.3077 21.3077 22.3219 22.3219 22.3298 22.3298 23.2207 23.2207 23.2263 23.2263 23.5878 23.5878 23.5951 23.5951 24.3602 24.3602 24.3649 24.3649 24.7144 24.7145 24.7208 24.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 3236 PWs) bands (ev): -19.5801 -19.5801 -19.5800 -19.5800 -19.3861 -19.3861 -19.3859 -19.3859 -18.7912 -18.7912 -18.7911 -18.7911 -18.5573 -18.5573 -18.5572 -18.5572 -4.1190 -4.1190 -4.1190 -4.1190 -3.6286 -3.6286 -3.6286 -3.6286 -3.3833 -3.3833 -3.3832 -3.3832 -2.7049 -2.7049 -2.7049 -2.7049 -1.7969 -1.7969 -1.7969 -1.7969 -0.8727 -0.8727 -0.8726 -0.8726 0.3422 0.3422 0.3423 0.3423 1.2465 1.2465 1.2466 1.2466 1.7232 1.7232 1.7232 1.7232 2.1616 2.1616 2.1616 2.1616 2.4768 2.4768 2.4768 2.4768 2.6032 2.6032 2.6032 2.6032 18.5826 18.5826 18.5826 18.5826 19.7741 19.7741 19.7742 19.7742 21.6384 21.6384 21.6385 21.6385 22.9114 22.9114 22.9114 22.9114 23.2003 23.2003 23.2004 23.2004 23.5794 23.5794 23.5795 23.5795 23.7563 23.7563 23.7564 23.7564 24.7940 24.7940 24.7940 24.7941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1192 ( 3260 PWs) bands (ev): -19.5407 -19.5406 -19.5406 -19.5405 -19.4464 -19.4463 -19.4462 -19.4462 -18.7211 -18.7211 -18.7210 -18.7209 -18.6068 -18.6068 -18.6067 -18.6067 -4.0206 -4.0206 -4.0191 -4.0190 -3.7805 -3.7805 -3.7783 -3.7782 -3.2491 -3.2490 -3.2468 -3.2467 -2.9141 -2.9141 -2.9107 -2.9107 -1.5338 -1.5338 -1.5276 -1.5275 -1.0679 -1.0678 -1.0608 -1.0607 0.5370 0.5371 0.5479 0.5480 0.9952 0.9952 1.0064 1.0064 1.8791 1.8791 1.8926 1.8926 2.1033 2.1033 2.1310 2.1310 2.4731 2.4731 2.4965 2.4966 2.5613 2.5613 2.5715 2.5715 18.8937 18.8937 18.8950 18.8950 19.5583 19.5583 19.5603 19.5603 21.4965 21.4966 21.4989 21.4990 22.3276 22.3277 22.3295 22.3295 23.3664 23.3664 23.3667 23.3668 23.4338 23.4339 23.4344 23.4344 24.1900 24.1901 24.1904 24.1905 24.7247 24.7248 24.7255 24.7256 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 0.2398 0.2390 0.2093 0.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1250 0.1250 0.0000 ( 3311 PWs) bands (ev): -20.9378 -20.9378 -20.2635 -20.2635 -20.2303 -20.2303 -19.2999 -19.2999 -18.3298 -18.3298 -18.3205 -18.3204 -17.9808 -17.9808 -17.9396 -17.9395 -3.6196 -3.6176 -3.0381 -3.0358 -2.6206 -2.5863 -2.5487 -2.5364 -2.4140 -2.3653 -1.9780 -1.9450 -1.8209 -1.8111 -1.6866 -1.6731 -1.1931 -1.1704 -1.0170 -1.0112 -0.9646 -0.9186 -0.5656 -0.5346 -0.3187 -0.3067 0.5137 0.5194 0.6736 0.6928 0.8800 0.8973 1.0735 1.1022 1.3325 1.3372 1.5558 1.5913 1.7401 1.7441 1.8342 1.8625 1.9164 1.9374 2.0713 2.1361 2.2581 2.2823 17.5122 17.5132 18.1756 18.1764 18.2787 18.2799 19.0622 19.0639 19.5828 19.5830 20.3286 20.3304 20.4895 20.4912 20.8366 20.8380 21.1136 21.1143 21.5575 21.5662 21.7022 21.7052 22.0006 22.0009 22.2961 22.2969 22.4900 22.4913 22.7791 22.7810 23.2353 23.2384 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 0.0036 0.0019 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 =-0.1250 0.1250-0.1192 ( 3300 PWs) bands (ev): -20.8533 -20.8533 -20.6111 -20.6111 -19.8270 -19.8269 -19.4586 -19.4586 -18.3252 -18.3251 -18.3139 -18.3139 -17.9678 -17.9678 -17.9455 -17.9453 -3.4149 -3.4069 -3.0680 -3.0528 -2.7196 -2.6852 -2.6360 -2.5796 -2.4247 -2.3857 -2.1504 -2.1267 -1.8482 -1.8134 -1.6815 -1.6693 -1.3966 -1.3431 -1.2738 -1.1913 -0.6240 -0.5912 -0.4428 -0.4263 0.1015 0.1308 0.5124 0.5434 0.6490 0.6763 0.8118 0.8291 1.0793 1.1351 1.2716 1.3667 1.4375 1.5039 1.5914 1.6581 1.7563 1.8713 1.9152 1.9707 2.1298 2.1510 2.2384 2.2589 17.6545 17.6557 17.9583 17.9602 18.5461 18.5470 18.9232 18.9244 19.8372 19.8372 20.2043 20.2057 20.3773 20.3795 20.5303 20.5333 21.2166 21.2171 21.2409 21.2434 21.9397 21.9407 22.0676 22.0713 22.1921 22.1960 22.6121 22.6140 23.1333 23.1341 23.2738 23.2757 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 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 =-0.1250 0.2500-0.0000 ( 3303 PWs) bands (ev): -20.6746 -20.6746 -20.0595 -20.0595 -19.9913 -19.9913 -19.1567 -19.1567 -18.7165 -18.7164 -18.5201 -18.5200 -18.2089 -18.2088 -18.0109 -18.0108 -3.6005 -3.5985 -3.1251 -3.1244 -2.7568 -2.7359 -2.5558 -2.5345 -2.1264 -2.0511 -1.9641 -1.8882 -1.6964 -1.6652 -1.4256 -1.3901 -1.3052 -1.2785 -0.8819 -0.8535 -0.7356 -0.6607 -0.4453 -0.3848 -0.3568 -0.3159 -0.0969 -0.0739 0.0949 0.1142 0.5137 0.5372 0.8799 0.9322 1.2418 1.2739 1.3915 1.4187 1.5132 1.5199 1.7364 1.7657 1.8290 1.9684 1.9820 2.1323 2.2384 2.2675 18.4710 18.4735 18.9950 18.9971 19.0386 19.0412 19.6866 19.6910 19.8220 19.8239 20.2128 20.2130 20.3404 20.3407 20.9717 20.9744 21.1617 21.1700 21.5442 21.5482 21.8263 21.8276 22.2511 22.2554 22.6019 22.6091 22.8827 22.8868 23.0621 23.0647 23.3700 23.3756 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 0.0094 0.0070 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 =-0.1250 0.2500-0.1192 ( 3300 PWs) bands (ev): -20.5947 -20.5947 -20.3672 -20.3672 -19.6362 -19.6362 -19.3010 -19.3010 -18.6745 -18.6745 -18.5844 -18.5844 -18.1364 -18.1363 -18.0441 -18.0441 -3.4133 -3.4079 -3.1327 -3.1279 -2.7349 -2.7074 -2.6218 -2.5972 -2.3881 -2.3693 -2.1813 -2.1590 -1.5438 -1.5285 -1.3758 -1.3380 -1.1838 -1.1747 -0.9821 -0.9443 -0.7230 -0.6853 -0.5886 -0.5676 -0.1016 -0.0718 -0.0022 0.0470 0.2748 0.3110 0.6188 0.6617 0.8759 0.9155 1.1161 1.1552 1.3772 1.3997 1.4390 1.4639 1.6546 1.7372 1.7908 1.8203 2.0970 2.1427 2.2247 2.2350 18.6398 18.6421 18.9678 18.9698 19.1854 19.1883 19.4681 19.4721 19.8147 19.8208 20.1699 20.1729 20.3829 20.3847 20.7579 20.7606 21.2415 21.2435 21.4630 21.4652 22.0797 22.0840 22.3032 22.3066 22.4594 22.4648 22.7658 22.7700 23.1868 23.1903 23.5089 23.5106 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 0.7870 0.7590 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 =-0.1250 0.3750-0.0000 ( 3289 PWs) bands (ev): -20.2685 -20.2685 -19.7535 -19.7534 -19.6566 -19.6566 -19.2230 -19.2229 -19.0361 -19.0359 -18.7757 -18.7755 -18.4803 -18.4801 -18.1843 -18.1843 -3.4988 -3.4973 -3.0166 -3.0090 -2.8790 -2.8486 -2.3769 -2.3540 -2.0501 -2.0144 -1.9369 -1.9222 -1.6942 -1.6708 -1.5532 -1.4837 -1.1714 -1.1443 -0.8594 -0.8234 -0.7454 -0.7114 -0.5466 -0.5189 -0.2664 -0.2635 -0.1494 -0.0960 -0.0153 0.0237 0.1778 0.2186 0.7135 0.7322 1.0539 1.0638 1.1921 1.2416 1.2582 1.3133 1.6104 1.7093 1.7263 1.7592 1.9560 2.0004 2.1117 2.1255 18.8250 18.8275 18.9625 18.9645 19.9211 19.9238 20.0416 20.0463 20.1894 20.1941 20.4459 20.4536 20.7425 20.7460 21.2251 21.2277 21.5429 21.5447 21.9373 21.9408 22.4153 22.4218 22.7546 22.7598 22.9814 22.9875 23.3372 23.3440 23.7815 23.7843 23.8151 23.8182 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 0.0103 0.0090 0.0000 0.0000 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 =-0.1250 0.3750-0.1192 ( 3289 PWs) bands (ev): -20.1977 -20.1977 -19.9987 -19.9986 -19.4018 -19.4017 -19.2356 -19.2355 -19.0342 -19.0341 -18.9042 -18.9041 -18.3703 -18.3702 -18.2359 -18.2359 -3.3280 -3.3254 -3.0322 -3.0301 -2.7811 -2.7646 -2.4916 -2.4769 -2.3188 -2.2915 -2.1451 -2.1247 -1.5597 -1.5349 -1.4463 -1.4380 -1.1654 -1.1443 -0.9442 -0.9272 -0.7616 -0.7518 -0.5234 -0.4848 -0.2673 -0.2452 -0.1063 -0.0920 0.2579 0.2902 0.4358 0.4778 0.7006 0.7224 0.9737 1.0131 1.1372 1.1596 1.2083 1.2644 1.5819 1.6339 1.6720 1.7172 1.9501 1.9935 2.0772 2.0899 18.9811 18.9831 19.0740 19.0756 19.8733 19.8760 20.0732 20.0752 20.1885 20.1937 20.4254 20.4288 20.6157 20.6179 21.0071 21.0104 21.5099 21.5124 21.7625 21.7683 22.6925 22.6983 22.7605 22.7646 23.0217 23.0244 23.2007 23.2106 23.7684 23.7781 24.0736 24.0837 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 0.1059 0.0895 0.0000 0.0000 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 =-0.2500 0.2500 0.0000 ( 3289 PWs) bands (ev): -20.4461 -20.4461 -19.9078 -19.9077 -19.7711 -19.7711 -19.0882 -19.0882 -18.8168 -18.8168 -18.7702 -18.7702 -18.2644 -18.2643 -18.1647 -18.1645 -3.5883 -3.5841 -3.3564 -3.3538 -3.1173 -3.1145 -2.7680 -2.7584 -2.3759 -2.3111 -2.0932 -2.0869 -2.0472 -1.9628 -1.5646 -1.5116 -1.3698 -1.3426 -0.9559 -0.9490 -0.7749 -0.7612 -0.4535 -0.4323 -0.2117 -0.2055 -0.0579 -0.0311 0.1126 0.1190 0.6356 0.6473 0.8700 0.8835 1.1733 1.2002 1.4100 1.4518 1.6699 1.6781 1.7898 1.9166 2.0726 2.1033 2.1561 2.2981 2.3698 2.4170 18.9713 18.9756 19.2245 19.2334 19.7178 19.7245 20.0577 20.0620 20.3000 20.3062 20.4076 20.4178 20.5218 20.5225 21.1543 21.1602 21.4748 21.4759 21.5282 21.5328 22.1031 22.1083 22.4166 22.4177 22.7992 22.8059 23.1311 23.1346 23.1364 23.1396 23.5937 23.5961 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 0.6091 0.5898 0.0299 0.0215 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 =-0.2500 0.2500-0.1192 ( 3295 PWs) bands (ev): -20.3716 -20.3716 -20.1611 -20.1611 -19.4818 -19.4817 -19.1961 -19.1960 -18.8207 -18.8206 -18.7865 -18.7864 -18.2307 -18.2306 -18.1815 -18.1813 -3.4861 -3.4794 -3.3377 -3.3281 -2.9675 -2.9558 -2.7958 -2.7917 -2.5939 -2.5736 -2.3948 -2.3685 -1.8902 -1.8799 -1.7685 -1.7404 -1.1613 -1.1372 -0.9855 -0.9706 -0.6312 -0.6166 -0.4058 -0.3558 -0.2657 -0.2570 -0.0553 -0.0453 0.3181 0.3478 0.6728 0.6887 0.8931 0.9026 1.1095 1.1244 1.4094 1.4338 1.5609 1.5854 1.8257 1.8871 1.9902 2.0159 2.2494 2.3058 2.3578 2.3779 19.1826 19.1853 19.3318 19.3381 19.7630 19.7693 20.0430 20.0504 20.1974 20.2040 20.4057 20.4139 20.6460 20.6501 21.0407 21.0419 21.1493 21.1523 21.3021 21.3052 22.0748 22.0753 22.4248 22.4288 22.6688 22.6709 23.1081 23.1114 23.3254 23.3275 23.7363 23.7393 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 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 =-0.2500 0.3750-0.0000 ( 3282 PWs) bands (ev): -20.1014 -20.1013 -19.6738 -19.6737 -19.5090 -19.5090 -19.2198 -19.2197 -19.0691 -19.0689 -18.7820 -18.7818 -18.4753 -18.4751 -18.2934 -18.2933 -3.6635 -3.6603 -3.3617 -3.3324 -3.2541 -3.2174 -2.8664 -2.8482 -2.7355 -2.7055 -2.4860 -2.4077 -2.2702 -2.1505 -1.8778 -1.8457 -1.7519 -1.6912 -1.1444 -1.1279 -0.9105 -0.8560 -0.5590 -0.5223 -0.3271 -0.2815 0.2295 0.2800 0.5368 0.6177 0.7406 0.7812 1.1532 1.2084 1.5260 1.5602 1.5755 1.5972 1.6142 1.6400 1.7112 1.8160 1.9988 2.0055 2.1728 2.2716 2.3511 2.4011 18.6177 18.6223 18.8823 18.8888 19.9588 19.9629 20.2175 20.2209 20.7236 20.7283 20.9851 20.9930 21.4727 21.4816 21.5897 21.5962 21.9656 21.9712 22.1497 22.1568 22.8439 22.8541 23.0104 23.0240 23.2722 23.2737 23.6400 23.6450 23.9790 23.9807 24.1354 24.1378 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 0.6443 0.4865 0.0003 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 k =-0.2500 0.3750-0.1192 ( 3285 PWs) bands (ev): -20.0365 -20.0365 -19.8585 -19.8585 -19.3510 -19.3509 -19.2336 -19.2335 -19.0287 -19.0286 -18.8696 -18.8695 -18.4172 -18.4170 -18.3290 -18.3289 -3.5695 -3.5649 -3.3920 -3.3849 -3.1090 -3.1031 -2.9083 -2.8963 -2.7861 -2.7576 -2.5024 -2.4590 -2.3137 -2.2949 -2.0311 -2.0043 -1.6427 -1.6207 -1.3530 -1.3383 -0.7695 -0.7548 -0.5389 -0.5143 -0.0842 -0.0578 0.3359 0.3471 0.6621 0.6777 0.7931 0.8140 1.1186 1.1737 1.3129 1.3553 1.5260 1.5472 1.6212 1.6487 1.7958 1.8348 1.9250 1.9519 2.2385 2.2854 2.3403 2.3626 18.8667 18.8706 19.0528 19.0590 19.8164 19.8216 20.0160 20.0184 20.6510 20.6584 20.9716 20.9753 21.4224 21.4256 21.5937 21.6034 21.8811 21.8832 22.0446 22.0486 22.9266 22.9323 23.0157 23.0210 23.2247 23.2255 23.6605 23.6661 23.8560 23.8603 24.1209 24.1271 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 0.9865 0.9830 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 k =-0.3750 0.3750-0.0000 ( 3274 PWs) bands (ev): -19.8632 -19.8632 -19.5436 -19.5436 -19.4664 -19.4664 -19.2293 -19.2293 -19.0817 -19.0816 -18.7454 -18.7453 -18.5083 -18.5081 -18.4305 -18.4304 -3.9651 -3.9625 -3.5666 -3.5579 -3.5326 -3.5247 -3.3766 -3.3580 -3.0088 -2.9872 -2.9801 -2.9301 -2.5779 -2.5037 -2.2294 -2.2119 -2.1164 -2.1085 -1.4459 -1.4339 -0.9145 -0.8849 -0.5841 -0.5403 -0.2272 -0.2062 0.4091 0.4207 1.0326 1.0594 1.3061 1.3329 1.4686 1.4961 1.5793 1.6427 1.6775 1.7157 1.9596 1.9850 2.0386 2.0711 2.2993 2.3032 2.3657 2.4294 2.5060 2.5617 18.4584 18.4612 18.7628 18.7673 19.8926 19.8973 19.9388 19.9393 21.2980 21.3014 21.3055 21.3062 22.2518 22.2636 22.2934 22.2989 22.4914 22.4976 23.0452 23.0502 23.1990 23.2091 23.6694 23.6787 23.8005 23.8012 23.8949 23.9003 24.2740 24.2741 24.6182 24.6196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3750 0.3750-0.1192 ( 3269 PWs) bands (ev): -19.8088 -19.8088 -19.6671 -19.6671 -19.3986 -19.3985 -19.3007 -19.3006 -18.9516 -18.9516 -18.7896 -18.7895 -18.4999 -18.4997 -18.4525 -18.4523 -3.8673 -3.8640 -3.6483 -3.6426 -3.4627 -3.4588 -3.3595 -3.3522 -3.0475 -3.0433 -2.9694 -2.9480 -2.6724 -2.6512 -2.4102 -2.3913 -1.8253 -1.8116 -1.4634 -1.4565 -1.0202 -1.0049 -0.7637 -0.7411 0.1807 0.2136 0.5298 0.5448 0.9844 1.0179 1.2533 1.2761 1.3694 1.3890 1.4430 1.4502 1.7867 1.8105 1.9681 1.9949 2.1133 2.1254 2.2357 2.2403 2.4132 2.4419 2.4866 2.5157 18.7596 18.7613 19.0000 19.0055 19.6536 19.6616 19.7339 19.7362 21.0217 21.0278 21.3219 21.3253 22.1618 22.1737 22.1836 22.1890 22.6831 22.6870 22.8420 22.8432 23.3003 23.3016 23.6830 23.6858 23.7986 23.8017 23.9194 23.9233 24.1321 24.1374 24.2986 24.2994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 21.4808 ev ! total energy = -597.68389352 Ry Harris-Foulkes estimate = -597.68389352 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.43833205 Ry hartree contribution = 77.49598263 Ry xc contribution = -102.53836913 Ry ewald contribution = -534.20282847 Ry smearing contrib. (-TS) = -0.00034651 Ry convergence has been achieved in 8 iterations Writing output data file Ca.save init_run : 9.89s CPU 5.17s WALL ( 1 calls) electrons : 301.59s CPU 189.50s WALL ( 1 calls) Called by init_run: wfcinit : 9.06s CPU 4.71s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 265.81s CPU 170.59s WALL ( 9 calls) sum_band : 32.57s CPU 17.20s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 9 calls) v_h : 0.05s CPU 0.03s WALL ( 9 calls) v_xc : 0.04s CPU 0.02s WALL ( 9 calls) newd : 3.44s CPU 1.80s WALL ( 9 calls) mix_rho : 0.04s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.25s WALL ( 798 calls) cegterg : 259.80s CPU 167.51s WALL ( 378 calls) Called by sum_band: sum_band:bec : 11.58s CPU 5.85s WALL ( 378 calls) addusdens : 0.38s CPU 0.25s WALL ( 9 calls) Called by *egterg: h_psi : 126.84s CPU 74.08s WALL ( 2923 calls) s_psi : 20.84s CPU 11.55s WALL ( 2923 calls) g_psi : 0.19s CPU 0.12s WALL ( 2503 calls) cdiaghg : 94.44s CPU 69.91s WALL ( 2839 calls) cegterg:over : 10.82s CPU 6.59s WALL ( 2503 calls) cegterg:upda : 7.75s CPU 4.97s WALL ( 2503 calls) cegterg:last : 1.80s CPU 1.60s WALL ( 468 calls) cdiaghg:chol : 5.70s CPU 4.23s WALL ( 2839 calls) cdiaghg:inve : 4.17s CPU 3.01s WALL ( 2839 calls) cdiaghg:para : 6.91s CPU 5.32s WALL ( 5678 calls) Called by h_psi: h_psi:vloc : 89.92s CPU 53.43s WALL ( 2923 calls) h_psi:vnl : 36.70s CPU 20.49s WALL ( 2923 calls) add_vuspsi : 23.37s CPU 12.82s WALL ( 2923 calls) General routines calbec : 17.65s CPU 9.88s WALL ( 3301 calls) fft : 0.15s CPU 0.09s WALL ( 273 calls) ffts : 0.09s CPU 0.06s WALL ( 72 calls) fftw : 99.59s CPU 58.60s WALL ( 606784 calls) interpolate : 0.16s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 46.00s CPU 26.65s WALL ( 607129 calls) PWSCF : 5m15.62s CPU 3m19.90s WALL This run was terminated on: 2:37:28 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=