Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:38 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 file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 233 116 33 14275 5049 761 Max 234 117 34 14278 5071 765 Sum 8393 4209 1195 513971 182185 27461 bravais-lattice index = 14 lattice parameter (alat) = 14.6647 a.u. unit-cell volume = 1884.7554 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 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)= 14.664653 celldm(2)= 1.000000 celldm(3)= 0.777931 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.640158 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.640158 0.768243 0.000000 ) a(3) = ( 0.000000 0.000000 0.777931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.833276 -0.000000 ) b(2) = ( 0.000000 1.301672 -0.000000 ) b(3) = ( 0.000000 0.000000 1.285461 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.8200792 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3841215 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.8200792 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3841215 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3213653), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6427306), wk = 0.0156250 k( 4) = ( 0.0000000 0.3254179 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3254179 0.3213653), wk = 0.0625000 k( 6) = ( 0.0000000 0.3254179 -0.6427306), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6508358 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6508358 0.3213653), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6508358 -0.6427306), wk = 0.0156250 k( 10) = ( 0.2500000 0.2083190 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2083190 0.3213653), wk = 0.0625000 k( 12) = ( 0.2500000 0.2083190 -0.6427306), wk = 0.0312500 k( 13) = ( 0.2500000 0.5337369 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5337369 0.3213653), wk = 0.0625000 k( 15) = ( 0.2500000 0.5337369 -0.6427306), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4425168 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4425168 0.3213653), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4425168 -0.6427306), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1170989 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1170989 0.3213653), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1170989 -0.6427306), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4166380 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4166380 0.3213653), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4166380 -0.6427306), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0912201 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0912201 0.3213653), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0912201 -0.6427306), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0674738 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0674738 0.3213653), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0674738 -0.6427306), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 513971 G-vectors FFT dimensions: ( 120, 120, 96) Smooth grid: 182185 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.07 Mb ( 1280, 106) NL pseudopotentials 3.87 Mb ( 640, 396) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.11 Mb ( 14277) G-vector shells 0.05 Mb ( 6971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.28 Mb ( 1280, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.28 Mb ( 396, 2, 106) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 87.91555, renormalised to 88.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 247.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 2.7 total cpu time spent up to now is 83.4 secs total energy = -533.69095617 Ry Harris-Foulkes estimate = -534.27751034 Ry estimated scf accuracy < 0.77045812 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 4.8 total cpu time spent up to now is 128.4 secs total energy = -533.80746770 Ry Harris-Foulkes estimate = -534.33411668 Ry estimated scf accuracy < 1.04528177 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-04, avg # of iterations = 2.7 total cpu time spent up to now is 161.9 secs total energy = -534.04001102 Ry Harris-Foulkes estimate = -534.05460367 Ry estimated scf accuracy < 0.02969172 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 6.8 total cpu time spent up to now is 209.5 secs total energy = -534.05279532 Ry Harris-Foulkes estimate = -534.05343319 Ry estimated scf accuracy < 0.00202523 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.30E-06, avg # of iterations = 6.9 total cpu time spent up to now is 255.1 secs total energy = -534.05322228 Ry Harris-Foulkes estimate = -534.05343629 Ry estimated scf accuracy < 0.00043879 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-07, avg # of iterations = 3.2 total cpu time spent up to now is 290.2 secs total energy = -534.05333764 Ry Harris-Foulkes estimate = -534.05337130 Ry estimated scf accuracy < 0.00007423 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 3.0 total cpu time spent up to now is 327.5 secs total energy = -534.05335995 Ry Harris-Foulkes estimate = -534.05336322 Ry estimated scf accuracy < 0.00000756 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-09, avg # of iterations = 3.5 total cpu time spent up to now is 366.6 secs total energy = -534.05336284 Ry Harris-Foulkes estimate = -534.05336296 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 4.0 total cpu time spent up to now is 414.6 secs total energy = -534.05336312 Ry Harris-Foulkes estimate = -534.05336312 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 453.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22765 PWs) bands (ev): -13.4280 -13.4280 -13.3422 -13.3422 -6.0996 -6.0996 -5.7526 -5.7526 -5.4067 -5.4067 -5.3944 -5.3944 -2.3507 -2.3507 -2.0998 -2.0998 -1.7474 -1.7474 -1.5630 -1.5630 -1.5605 -1.5605 -1.4759 -1.4759 -1.1479 -1.1479 -1.0316 -1.0316 -0.9158 -0.9158 -0.8956 -0.8956 -0.8600 -0.8600 -0.8399 -0.8399 -0.7451 -0.7451 -0.6677 -0.6677 -0.5020 -0.5020 -0.4705 -0.4705 1.3369 1.3369 1.5181 1.5181 1.9409 1.9409 2.2904 2.2904 2.4794 2.4794 2.6137 2.6137 2.6822 2.6822 2.9972 2.9972 3.4987 3.4987 3.7680 3.7680 3.7797 3.7797 3.9072 3.9072 4.4260 4.4260 4.6790 4.6790 4.8862 4.8862 5.2813 5.2813 5.4209 5.4209 5.4611 5.4611 5.5009 5.5009 5.5612 5.5612 6.0555 6.0555 6.4926 6.4926 8.8324 8.8324 8.8523 8.8523 9.6712 9.6712 9.8890 9.8890 10.3292 10.3292 10.3976 10.3976 10.6892 10.6892 11.1142 11.1142 11.9486 11.9486 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 0.0000 0.3214 ( 22786 PWs) bands (ev): -13.4166 -13.4166 -13.3516 -13.3516 -6.0253 -6.0253 -5.7673 -5.7673 -5.5184 -5.5184 -5.3704 -5.3704 -2.3026 -2.3026 -2.1354 -2.1354 -1.7374 -1.7374 -1.5773 -1.5773 -1.5561 -1.5561 -1.4718 -1.4718 -1.0897 -1.0897 -1.0305 -1.0305 -0.9474 -0.9474 -0.8844 -0.8844 -0.8483 -0.8483 -0.8122 -0.8122 -0.7718 -0.7718 -0.6650 -0.6650 -0.5876 -0.5876 -0.5614 -0.5614 1.4354 1.4354 1.5175 1.5175 1.9927 1.9927 2.1307 2.1307 2.5363 2.5363 2.5739 2.5739 2.9065 2.9065 3.3084 3.3084 3.4095 3.4095 3.5973 3.5973 3.9010 3.9010 4.1785 4.1785 4.3889 4.3889 4.5570 4.5570 4.6714 4.6714 4.7781 4.7781 4.8580 4.8580 5.5156 5.5156 5.7634 5.7634 5.8340 5.8340 6.1281 6.1281 6.5164 6.5164 8.8652 8.8652 9.8429 9.8429 10.0538 10.0538 10.2233 10.2233 10.2987 10.2987 10.4509 10.4509 10.7577 10.7577 10.8331 10.8331 11.8939 11.8939 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 0.0000-0.6427 ( 22752 PWs) bands (ev): -13.3995 -13.3995 -13.3667 -13.3667 -5.8884 -5.8884 -5.7797 -5.7797 -5.7001 -5.7001 -5.3385 -5.3385 -2.2524 -2.2524 -2.1717 -2.1717 -1.7274 -1.7274 -1.5918 -1.5918 -1.5317 -1.5317 -1.4766 -1.4766 -1.0603 -1.0603 -1.0442 -1.0442 -0.9371 -0.9371 -0.8755 -0.8755 -0.7963 -0.7963 -0.7946 -0.7946 -0.7890 -0.7890 -0.7096 -0.7096 -0.7006 -0.7006 -0.6439 -0.6439 1.4517 1.4517 1.6508 1.6508 1.9589 1.9589 2.4134 2.4134 2.5120 2.5120 2.6443 2.6443 2.7730 2.7730 3.0641 3.0641 3.7404 3.7404 3.8036 3.8036 3.8503 3.8503 4.1880 4.1880 4.4152 4.4152 4.4232 4.4232 4.4990 4.4990 4.6747 4.6747 4.7897 4.7897 4.8203 4.8203 5.8111 5.8111 6.0912 6.0912 6.3887 6.3887 6.6138 6.6138 9.0031 9.0031 10.2387 10.2387 10.2621 10.2621 10.4705 10.4705 10.8802 10.8802 11.0163 11.0163 11.4463 11.4463 11.5536 11.5536 11.5868 11.5868 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 0.3254-0.0000 ( 22788 PWs) bands (ev): -13.4152 -13.4152 -13.3546 -13.3546 -6.0595 -6.0595 -5.8104 -5.8104 -5.3993 -5.3993 -5.3925 -5.3925 -2.3089 -2.3089 -2.1281 -2.1281 -1.6888 -1.6888 -1.5755 -1.5755 -1.5394 -1.5394 -1.4932 -1.4932 -1.0808 -1.0808 -1.0197 -1.0197 -0.9261 -0.9261 -0.9037 -0.9037 -0.8768 -0.8768 -0.8461 -0.8461 -0.7713 -0.7713 -0.6555 -0.6555 -0.5852 -0.5852 -0.5226 -0.5226 1.3288 1.3288 1.4452 1.4452 1.9888 1.9888 2.1716 2.1716 2.4592 2.4592 2.6190 2.6190 2.9710 2.9710 3.2007 3.2007 3.4489 3.4489 3.6512 3.6512 4.0286 4.0286 4.1008 4.1008 4.4424 4.4424 4.6293 4.6293 4.8575 4.8575 5.0433 5.0433 5.2426 5.2426 5.3842 5.3842 5.4857 5.4857 5.5807 5.5807 5.8148 5.8148 6.1501 6.1501 9.2661 9.2661 9.3391 9.3391 9.9513 9.9513 10.0831 10.0831 10.4405 10.4405 10.6866 10.6866 10.7618 10.7618 11.4385 11.4385 11.5594 11.5594 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 0.3254 0.3214 ( 22738 PWs) bands (ev): -13.4068 -13.4068 -13.3608 -13.3608 -5.9925 -5.9925 -5.8044 -5.8044 -5.5018 -5.5018 -5.3921 -5.3921 -2.2809 -2.2809 -2.1624 -2.1624 -1.6856 -1.6856 -1.5768 -1.5768 -1.5442 -1.5442 -1.4808 -1.4808 -1.0802 -1.0802 -1.0180 -1.0180 -0.9421 -0.9421 -0.9224 -0.9224 -0.8737 -0.8737 -0.7971 -0.7971 -0.7675 -0.7675 -0.6703 -0.6703 -0.6412 -0.6412 -0.5483 -0.5483 1.4077 1.4077 1.5165 1.5165 2.0244 2.0244 2.1726 2.1726 2.4772 2.4772 2.6220 2.6220 2.9961 2.9961 3.3066 3.3066 3.3635 3.3635 3.6701 3.6701 3.9933 3.9933 4.2486 4.2486 4.4087 4.4087 4.4538 4.4538 4.6599 4.6599 4.7197 4.7197 4.9536 4.9536 5.3436 5.3436 5.7345 5.7345 5.8522 5.8522 6.0576 6.0576 6.2180 6.2180 9.3485 9.3485 9.8778 9.8778 9.9999 9.9999 10.2095 10.2095 10.3215 10.3215 10.4754 10.4754 10.8938 10.8938 11.2284 11.2284 11.8363 11.8366 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 0.3254-0.6427 ( 22786 PWs) bands (ev): -13.3943 -13.3943 -13.3711 -13.3711 -5.8794 -5.8794 -5.8011 -5.8011 -5.6486 -5.6486 -5.3889 -5.3889 -2.2474 -2.2474 -2.2006 -2.2006 -1.6837 -1.6837 -1.5672 -1.5672 -1.5472 -1.5472 -1.4800 -1.4800 -1.0935 -1.0935 -1.0196 -1.0196 -0.9609 -0.9609 -0.9006 -0.9006 -0.8619 -0.8619 -0.8160 -0.8160 -0.7549 -0.7549 -0.7303 -0.7303 -0.6246 -0.6246 -0.5822 -0.5822 1.4780 1.4780 1.6361 1.6361 2.0169 2.0169 2.2972 2.2972 2.5412 2.5412 2.7337 2.7337 2.7970 2.7970 3.1192 3.1192 3.6013 3.6013 3.6989 3.6989 3.8280 3.8280 4.0451 4.0451 4.3377 4.3377 4.4812 4.4812 4.6273 4.6273 4.7223 4.7223 4.8481 4.8481 5.1213 5.1213 5.8537 5.8537 6.1303 6.1303 6.2241 6.2241 6.2685 6.2685 9.4017 9.4017 9.8340 9.8340 9.9906 9.9906 10.2385 10.2385 10.9644 10.9644 11.0365 11.0365 11.1701 11.1701 11.4414 11.4414 11.5357 11.5357 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 = 0.0000-0.6508 0.0000 ( 22786 PWs) bands (ev): -13.3847 -13.3847 -13.3847 -13.3847 -5.9443 -5.9443 -5.9443 -5.9443 -5.3911 -5.3911 -5.3911 -5.3911 -2.2122 -2.2122 -2.2122 -2.2122 -1.5999 -1.5999 -1.5999 -1.5999 -1.5152 -1.5152 -1.5152 -1.5152 -1.0042 -1.0042 -1.0042 -1.0042 -0.9437 -0.9437 -0.9437 -0.9437 -0.8440 -0.8440 -0.8440 -0.8440 -0.7684 -0.7684 -0.7684 -0.7684 -0.5918 -0.5918 -0.5918 -0.5918 1.3486 1.3486 1.3486 1.3486 2.0615 2.0615 2.0615 2.0615 2.5442 2.5442 2.5442 2.5442 3.2083 3.2083 3.2083 3.2083 3.6163 3.6163 3.6163 3.6163 4.2294 4.2294 4.2294 4.2294 4.5621 4.5621 4.5621 4.5621 4.8977 4.8977 4.8977 4.8977 5.0429 5.0429 5.0429 5.0429 5.5133 5.5133 5.5133 5.5133 5.8402 5.8402 5.8402 5.8402 9.8950 9.8950 9.8950 9.8950 9.9736 9.9736 9.9736 9.9736 10.3533 10.3533 10.3533 10.3533 11.4768 11.4768 11.4768 11.4768 11.6740 11.6740 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 = 0.0000-0.6508 0.3214 ( 22778 PWs) bands (ev): -13.3835 -13.3835 -13.3835 -13.3835 -5.9024 -5.9024 -5.9005 -5.9005 -5.4507 -5.4507 -5.4477 -5.4477 -2.2313 -2.2313 -2.2167 -2.2167 -1.6138 -1.6138 -1.5965 -1.5965 -1.5096 -1.5096 -1.5072 -1.5072 -1.0568 -1.0568 -1.0327 -1.0327 -0.9513 -0.9513 -0.9416 -0.9416 -0.8585 -0.8585 -0.8478 -0.8478 -0.7198 -0.7198 -0.6867 -0.6867 -0.6262 -0.6262 -0.5928 -0.5928 1.3768 1.3768 1.5145 1.5145 2.0308 2.0308 2.1548 2.1548 2.5196 2.5196 2.5983 2.5983 3.0852 3.0852 3.2670 3.2670 3.5092 3.5092 3.5767 3.5767 4.1300 4.1300 4.2264 4.2264 4.3542 4.3542 4.4988 4.4988 4.6647 4.6647 4.6831 4.6831 5.2430 5.2430 5.3140 5.3140 5.5440 5.5440 5.5650 5.5650 6.0174 6.0174 6.1659 6.1659 9.7990 9.7990 9.8004 9.8004 10.0584 10.0584 10.0736 10.0736 10.2623 10.2623 10.3388 10.3388 11.1332 11.1332 11.1504 11.1504 11.6583 11.6583 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 = 0.0000-0.6508-0.6427 ( 22776 PWs) bands (ev): -13.3823 -13.3823 -13.3823 -13.3823 -5.8457 -5.8457 -5.8457 -5.8457 -5.5197 -5.5197 -5.5197 -5.5197 -2.2348 -2.2348 -2.2348 -2.2348 -1.6086 -1.6086 -1.6086 -1.6086 -1.5065 -1.5065 -1.5065 -1.5065 -1.0750 -1.0750 -1.0750 -1.0750 -0.9423 -0.9423 -0.9423 -0.9423 -0.8447 -0.8447 -0.8447 -0.8447 -0.7524 -0.7524 -0.7524 -0.7524 -0.5448 -0.5448 -0.5448 -0.5448 1.5473 1.5473 1.5473 1.5473 2.1046 2.1046 2.1046 2.1046 2.6382 2.6382 2.6382 2.6382 3.0715 3.0715 3.0715 3.0715 3.5964 3.5964 3.5964 3.5964 3.8138 3.8138 3.8138 3.8138 4.3890 4.3890 4.3890 4.3890 4.7166 4.7166 4.7166 4.7166 5.3662 5.3662 5.3662 5.3662 5.7543 5.7543 5.7543 5.7543 6.1798 6.1798 6.1798 6.1798 9.4596 9.4596 9.4596 9.4596 10.0909 10.0909 10.0909 10.0909 10.7107 10.7107 10.7107 10.7107 11.1588 11.1588 11.1589 11.1589 11.4288 11.4288 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 = 0.2500 0.2083-0.0000 ( 22788 PWs) bands (ev): -13.4152 -13.4152 -13.3546 -13.3546 -6.0595 -6.0595 -5.8104 -5.8104 -5.3993 -5.3993 -5.3925 -5.3925 -2.3089 -2.3089 -2.1281 -2.1281 -1.6888 -1.6888 -1.5755 -1.5755 -1.5394 -1.5394 -1.4932 -1.4932 -1.0808 -1.0808 -1.0197 -1.0197 -0.9261 -0.9261 -0.9037 -0.9037 -0.8768 -0.8768 -0.8461 -0.8461 -0.7713 -0.7713 -0.6555 -0.6555 -0.5852 -0.5852 -0.5226 -0.5226 1.3288 1.3288 1.4452 1.4452 1.9888 1.9888 2.1716 2.1716 2.4592 2.4592 2.6190 2.6190 2.9710 2.9710 3.2007 3.2007 3.4489 3.4489 3.6512 3.6512 4.0286 4.0286 4.1008 4.1008 4.4424 4.4424 4.6293 4.6293 4.8575 4.8575 5.0433 5.0433 5.2426 5.2426 5.3842 5.3842 5.4857 5.4857 5.5807 5.5807 5.8148 5.8148 6.1501 6.1501 9.2661 9.2661 9.3391 9.3391 9.9513 9.9513 10.0831 10.0831 10.4405 10.4405 10.6866 10.6866 10.7618 10.7618 11.4385 11.4385 11.5594 11.5594 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 = 0.2500 0.2083 0.3214 ( 22738 PWs) bands (ev): -13.4068 -13.4068 -13.3608 -13.3608 -5.9925 -5.9925 -5.8044 -5.8044 -5.5018 -5.5018 -5.3921 -5.3921 -2.2809 -2.2809 -2.1624 -2.1624 -1.6856 -1.6856 -1.5768 -1.5768 -1.5442 -1.5442 -1.4808 -1.4808 -1.0802 -1.0802 -1.0180 -1.0180 -0.9421 -0.9421 -0.9224 -0.9224 -0.8737 -0.8737 -0.7971 -0.7971 -0.7675 -0.7675 -0.6703 -0.6703 -0.6412 -0.6412 -0.5483 -0.5483 1.4077 1.4077 1.5165 1.5165 2.0244 2.0244 2.1726 2.1726 2.4772 2.4772 2.6220 2.6220 2.9961 2.9961 3.3066 3.3066 3.3635 3.3635 3.6701 3.6701 3.9933 3.9933 4.2486 4.2486 4.4087 4.4087 4.4538 4.4538 4.6599 4.6599 4.7197 4.7197 4.9536 4.9536 5.3436 5.3436 5.7345 5.7345 5.8522 5.8522 6.0576 6.0576 6.2180 6.2180 9.3485 9.3485 9.8778 9.8778 9.9999 9.9999 10.2095 10.2095 10.3215 10.3215 10.4754 10.4754 10.8938 10.8938 11.2284 11.2284 11.8363 11.8365 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 = 0.2500 0.2083-0.6427 ( 22786 PWs) bands (ev): -13.3943 -13.3943 -13.3711 -13.3711 -5.8794 -5.8794 -5.8011 -5.8011 -5.6486 -5.6486 -5.3889 -5.3889 -2.2474 -2.2474 -2.2006 -2.2006 -1.6837 -1.6837 -1.5672 -1.5672 -1.5472 -1.5472 -1.4800 -1.4800 -1.0935 -1.0935 -1.0196 -1.0196 -0.9609 -0.9609 -0.9006 -0.9006 -0.8619 -0.8619 -0.8160 -0.8160 -0.7549 -0.7549 -0.7303 -0.7303 -0.6246 -0.6246 -0.5822 -0.5822 1.4780 1.4780 1.6361 1.6361 2.0169 2.0169 2.2972 2.2972 2.5412 2.5412 2.7337 2.7337 2.7970 2.7970 3.1192 3.1192 3.6013 3.6013 3.6989 3.6989 3.8280 3.8280 4.0451 4.0451 4.3377 4.3377 4.4812 4.4812 4.6273 4.6273 4.7223 4.7223 4.8481 4.8481 5.1213 5.1213 5.8537 5.8537 6.1303 6.1303 6.2241 6.2241 6.2685 6.2685 9.4017 9.4017 9.8340 9.8340 9.9906 9.9906 10.2385 10.2385 10.9644 10.9644 11.0365 11.0365 11.1701 11.1701 11.4414 11.4415 11.5357 11.5357 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 = 0.2500 0.5337-0.0000 ( 22808 PWs) bands (ev): -13.3850 -13.3850 -13.3844 -13.3844 -5.9600 -5.9600 -5.9271 -5.9271 -5.4179 -5.4179 -5.3657 -5.3657 -2.2224 -2.2224 -2.2017 -2.2017 -1.6043 -1.6043 -1.5956 -1.5956 -1.5273 -1.5273 -1.5029 -1.5029 -1.0370 -1.0370 -0.9743 -0.9743 -0.9566 -0.9566 -0.8993 -0.8993 -0.8764 -0.8764 -0.8284 -0.8284 -0.7962 -0.7962 -0.7451 -0.7451 -0.6286 -0.6286 -0.5618 -0.5618 1.2896 1.2896 1.4065 1.4065 1.9657 1.9657 2.1632 2.1632 2.5161 2.5161 2.5827 2.5827 3.1646 3.1646 3.2597 3.2597 3.5825 3.5825 3.6608 3.6608 4.1750 4.1750 4.2285 4.2285 4.5385 4.5385 4.5776 4.5776 4.8312 4.8312 4.9230 4.9230 4.9399 4.9399 5.2992 5.2992 5.3804 5.3804 5.5720 5.5720 5.7618 5.7618 5.9286 5.9286 9.4997 9.4997 9.5907 9.5907 10.2111 10.2111 10.2434 10.2434 10.4989 10.4989 10.6416 10.6416 11.3935 11.3935 11.5232 11.5232 11.5838 11.5838 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 = 0.2500 0.5337 0.3214 ( 22769 PWs) bands (ev): -13.3837 -13.3837 -13.3833 -13.3833 -5.9279 -5.9279 -5.8699 -5.8699 -5.4921 -5.4921 -5.4112 -5.4112 -2.2290 -2.2290 -2.2190 -2.2190 -1.6144 -1.6144 -1.5956 -1.5956 -1.5217 -1.5217 -1.4940 -1.4940 -1.0732 -1.0732 -1.0209 -1.0209 -0.9590 -0.9590 -0.9139 -0.9139 -0.8523 -0.8523 -0.8443 -0.8443 -0.7909 -0.7909 -0.6429 -0.6429 -0.6274 -0.6274 -0.5907 -0.5907 1.3665 1.3665 1.5334 1.5334 2.0193 2.0193 2.1550 2.1550 2.5262 2.5262 2.5986 2.5986 3.0629 3.0629 3.2705 3.2705 3.4843 3.4843 3.6080 3.6080 4.0919 4.0919 4.2754 4.2754 4.3563 4.3563 4.5151 4.5151 4.6656 4.6656 4.7160 4.7160 5.1909 5.1909 5.3128 5.3128 5.4435 5.4435 5.6844 5.6844 5.9481 5.9481 6.2212 6.2212 9.6394 9.6394 9.8202 9.8202 9.8860 9.8860 9.9371 9.9371 10.3135 10.3135 10.9935 10.9935 11.1329 11.1329 11.2627 11.2627 11.4329 11.4329 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 = 0.2500 0.5337-0.6427 ( 22760 PWs) bands (ev): -13.3824 -13.3824 -13.3821 -13.3821 -5.8819 -5.8819 -5.7954 -5.7954 -5.5790 -5.5790 -5.4744 -5.4744 -2.2487 -2.2487 -2.2212 -2.2212 -1.6145 -1.6145 -1.6021 -1.6021 -1.5237 -1.5237 -1.4852 -1.4852 -1.1421 -1.1421 -0.9875 -0.9875 -0.9690 -0.9690 -0.9249 -0.9249 -0.8500 -0.8500 -0.8402 -0.8402 -0.8039 -0.8039 -0.6970 -0.6970 -0.5616 -0.5616 -0.5471 -0.5471 1.5204 1.5204 1.5746 1.5746 2.0203 2.0203 2.2030 2.2030 2.5767 2.5767 2.6863 2.6863 3.0312 3.0312 3.1270 3.1270 3.4914 3.4914 3.6952 3.6952 3.7908 3.7908 3.8572 3.8572 4.3027 4.3027 4.4383 4.4383 4.6387 4.6387 4.8363 4.8363 5.2598 5.2598 5.4510 5.4510 5.7030 5.7030 5.8029 5.8029 6.0112 6.0112 6.3523 6.3523 9.4623 9.4623 9.6809 9.6809 9.7434 9.7434 9.8813 9.8813 10.5764 10.5764 11.0311 11.0311 11.2267 11.2267 11.3722 11.3722 11.5052 11.5052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4425 0.0000 ( 22774 PWs) bands (ev): -13.4146 -13.4146 -13.3549 -13.3549 -6.0559 -6.0559 -5.8436 -5.8436 -5.4125 -5.4125 -5.3526 -5.3526 -2.2951 -2.2951 -2.1294 -2.1294 -1.6852 -1.6852 -1.5571 -1.5571 -1.5402 -1.5402 -1.4719 -1.4719 -1.0719 -1.0719 -1.0152 -1.0152 -0.9425 -0.9425 -0.8938 -0.8938 -0.8476 -0.8476 -0.8318 -0.8318 -0.7639 -0.7639 -0.7098 -0.7098 -0.6538 -0.6538 -0.5344 -0.5344 1.2387 1.2387 1.5113 1.5113 1.9891 1.9891 2.2002 2.2002 2.4087 2.4087 2.6112 2.6112 2.9461 2.9461 3.2355 3.2355 3.4974 3.4974 3.7233 3.7233 4.1885 4.1885 4.2779 4.2779 4.4775 4.4775 4.6290 4.6290 4.8177 4.8177 4.8989 4.8989 5.1247 5.1247 5.3062 5.3062 5.4353 5.4353 5.6238 5.6238 5.8210 5.8210 6.0661 6.0661 9.2637 9.2637 9.6795 9.6795 9.8749 9.8749 9.9372 9.9372 10.1015 10.1015 10.5174 10.5174 10.5359 10.5359 11.2177 11.2177 11.5515 11.5515 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 = 0.2500-0.4425 0.3214 ( 22784 PWs) bands (ev): -13.4063 -13.4063 -13.3611 -13.3611 -5.9690 -5.9690 -5.8495 -5.8495 -5.4489 -5.4489 -5.4304 -5.4304 -2.2835 -2.2835 -2.1598 -2.1598 -1.6815 -1.6815 -1.5702 -1.5702 -1.5439 -1.5439 -1.4697 -1.4697 -1.1108 -1.1108 -1.0173 -1.0173 -0.9772 -0.9772 -0.8968 -0.8968 -0.8575 -0.8575 -0.8088 -0.8088 -0.7480 -0.7480 -0.6924 -0.6924 -0.6134 -0.6134 -0.5423 -0.5423 1.3790 1.3790 1.5494 1.5494 2.0162 2.0162 2.1632 2.1632 2.4915 2.4915 2.6256 2.6256 2.9703 2.9703 3.3100 3.3100 3.4284 3.4284 3.7278 3.7278 4.0637 4.0637 4.2530 4.2530 4.3151 4.3151 4.4669 4.4669 4.6110 4.6110 4.6856 4.6856 5.0385 5.0385 5.2875 5.2875 5.6228 5.6228 5.8531 5.8531 6.0605 6.0605 6.2671 6.2671 9.5126 9.5126 9.6359 9.6359 9.7628 9.7628 9.9750 9.9750 10.4211 10.4211 10.6870 10.6870 10.7829 10.7829 11.0584 11.0584 11.8481 11.8481 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 = 0.2500-0.4425-0.6427 ( 22772 PWs) bands (ev): -13.3940 -13.3940 -13.3712 -13.3712 -5.8556 -5.8556 -5.8265 -5.8265 -5.5902 -5.5902 -5.4585 -5.4585 -2.2449 -2.2449 -2.2185 -2.2185 -1.6768 -1.6768 -1.5918 -1.5918 -1.5394 -1.5394 -1.4714 -1.4714 -1.1694 -1.1694 -1.0188 -1.0188 -0.9723 -0.9723 -0.8858 -0.8858 -0.8515 -0.8515 -0.7869 -0.7869 -0.7178 -0.7178 -0.6987 -0.6987 -0.5838 -0.5838 -0.5683 -0.5683 1.4180 1.4180 1.6580 1.6580 1.9679 1.9679 2.3724 2.3724 2.5137 2.5137 2.7551 2.7551 2.9110 2.9110 3.0991 3.0991 3.5578 3.5578 3.6588 3.6588 3.7976 3.7976 4.0315 4.0315 4.3655 4.3655 4.4688 4.4688 4.6345 4.6345 4.7503 4.7503 4.8318 4.8318 5.1220 5.1220 5.6918 5.6918 5.9996 5.9996 6.2816 6.2816 6.4614 6.4614 9.5253 9.5253 9.6326 9.6326 9.7482 9.7482 10.3084 10.3084 10.3734 10.3734 10.6496 10.6496 11.2888 11.2888 11.5719 11.5719 11.6234 11.6234 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 = 0.2500-0.1171-0.0000 ( 22772 PWs) bands (ev): -13.4275 -13.4275 -13.3424 -13.3424 -6.1042 -6.1042 -5.7781 -5.7781 -5.4083 -5.4083 -5.3648 -5.3648 -2.3426 -2.3426 -2.0943 -2.0943 -1.7444 -1.7444 -1.5560 -1.5560 -1.5466 -1.5466 -1.4656 -1.4656 -1.1218 -1.1218 -1.0397 -1.0397 -0.9431 -0.9431 -0.8806 -0.8806 -0.8529 -0.8529 -0.8311 -0.8311 -0.7204 -0.7204 -0.7018 -0.7018 -0.5624 -0.5624 -0.5066 -0.5066 1.2685 1.2685 1.5519 1.5519 2.0070 2.0070 2.3188 2.3188 2.4056 2.4056 2.5808 2.5808 2.7674 2.7674 2.9682 2.9682 3.5416 3.5416 3.7170 3.7170 4.0463 4.0463 4.1115 4.1115 4.4292 4.4292 4.6470 4.6470 4.8466 4.8466 5.1605 5.1605 5.2366 5.2366 5.3253 5.3253 5.4143 5.4143 5.5311 5.5311 6.0738 6.0738 6.4976 6.4976 9.1113 9.1113 9.3195 9.3195 9.5099 9.5099 9.5772 9.5772 10.1292 10.1292 10.4048 10.4048 10.6389 10.6389 10.9956 10.9956 11.7682 11.7682 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 = 0.2500-0.1171 0.3214 ( 22785 PWs) bands (ev): -13.4162 -13.4162 -13.3517 -13.3517 -6.0160 -6.0160 -5.8007 -5.8007 -5.4791 -5.4791 -5.3915 -5.3915 -2.3054 -2.3054 -2.1321 -2.1321 -1.7352 -1.7352 -1.5791 -1.5791 -1.5434 -1.5434 -1.4661 -1.4661 -1.0926 -1.0926 -1.0345 -1.0345 -0.9750 -0.9750 -0.8989 -0.8989 -0.8491 -0.8491 -0.8247 -0.8247 -0.7269 -0.7269 -0.6688 -0.6688 -0.6088 -0.6088 -0.5375 -0.5375 1.4162 1.4162 1.5430 1.5430 2.0229 2.0229 2.1662 2.1662 2.5271 2.5271 2.5831 2.5831 2.8946 2.8946 3.3472 3.3472 3.4546 3.4546 3.6574 3.6574 3.8854 3.8854 4.1870 4.1870 4.4268 4.4268 4.4914 4.4914 4.6123 4.6123 4.7150 4.7150 4.7615 4.7615 5.5291 5.5291 5.6398 5.6398 5.9721 5.9721 6.1011 6.1011 6.4315 6.4315 9.2903 9.2903 9.7226 9.7226 9.9870 9.9870 10.1425 10.1425 10.2362 10.2362 10.3724 10.3724 10.7943 10.7943 10.9864 10.9864 11.3539 11.3539 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 k = 0.2500-0.1171-0.6427 ( 22810 PWs) bands (ev): -13.3992 -13.3992 -13.3667 -13.3667 -5.8582 -5.8582 -5.8248 -5.8248 -5.6551 -5.6551 -5.3800 -5.3800 -2.2429 -2.2429 -2.1970 -2.1970 -1.7246 -1.7246 -1.6044 -1.6044 -1.5263 -1.5263 -1.4749 -1.4749 -1.1273 -1.1273 -1.0309 -1.0309 -0.9203 -0.9203 -0.9082 -0.9082 -0.8416 -0.8416 -0.7931 -0.7931 -0.7373 -0.7373 -0.6960 -0.6960 -0.6210 -0.6210 -0.6044 -0.6044 1.4139 1.4139 1.6833 1.6833 1.9953 1.9953 2.3902 2.3902 2.6029 2.6029 2.6634 2.6634 2.8034 2.8034 3.0765 3.0765 3.5672 3.5672 3.7521 3.7521 3.8684 3.8684 4.2553 4.2553 4.4224 4.4224 4.4391 4.4391 4.5505 4.5505 4.6486 4.6486 4.6589 4.6589 4.8059 4.8059 5.6679 5.6679 6.2066 6.2066 6.4030 6.4030 6.5107 6.5107 9.3656 9.3656 10.1512 10.1512 10.3158 10.3158 10.3733 10.3733 10.5912 10.5912 10.6736 10.6736 11.1557 11.1557 11.4506 11.4506 11.6673 11.6674 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 =-0.5000-0.4166 0.0000 ( 22786 PWs) bands (ev): -13.3847 -13.3847 -13.3847 -13.3847 -5.9443 -5.9443 -5.9443 -5.9443 -5.3911 -5.3911 -5.3911 -5.3911 -2.2122 -2.2122 -2.2122 -2.2122 -1.5999 -1.5999 -1.5999 -1.5999 -1.5152 -1.5152 -1.5152 -1.5152 -1.0042 -1.0042 -1.0042 -1.0042 -0.9437 -0.9437 -0.9437 -0.9437 -0.8440 -0.8440 -0.8440 -0.8440 -0.7684 -0.7684 -0.7684 -0.7684 -0.5918 -0.5918 -0.5918 -0.5918 1.3486 1.3486 1.3486 1.3486 2.0615 2.0615 2.0615 2.0615 2.5442 2.5442 2.5442 2.5442 3.2083 3.2083 3.2083 3.2083 3.6163 3.6163 3.6163 3.6163 4.2294 4.2294 4.2294 4.2294 4.5621 4.5621 4.5621 4.5621 4.8977 4.8977 4.8977 4.8977 5.0429 5.0429 5.0429 5.0429 5.5133 5.5133 5.5133 5.5133 5.8402 5.8402 5.8402 5.8402 9.8950 9.8950 9.8950 9.8950 9.9736 9.9736 9.9736 9.9736 10.3533 10.3533 10.3533 10.3533 11.4768 11.4768 11.4768 11.4768 11.6740 11.6740 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 =-0.5000-0.4166 0.3214 ( 22778 PWs) bands (ev): -13.3835 -13.3835 -13.3835 -13.3835 -5.9024 -5.9024 -5.9005 -5.9005 -5.4507 -5.4507 -5.4477 -5.4477 -2.2313 -2.2313 -2.2167 -2.2167 -1.6138 -1.6138 -1.5965 -1.5965 -1.5096 -1.5096 -1.5072 -1.5072 -1.0568 -1.0568 -1.0327 -1.0327 -0.9513 -0.9513 -0.9416 -0.9416 -0.8585 -0.8585 -0.8478 -0.8478 -0.7198 -0.7198 -0.6867 -0.6867 -0.6262 -0.6262 -0.5928 -0.5928 1.3768 1.3768 1.5145 1.5145 2.0308 2.0308 2.1548 2.1548 2.5196 2.5196 2.5983 2.5983 3.0852 3.0852 3.2670 3.2670 3.5092 3.5092 3.5767 3.5767 4.1300 4.1300 4.2264 4.2264 4.3542 4.3542 4.4988 4.4988 4.6647 4.6647 4.6831 4.6831 5.2430 5.2430 5.3140 5.3140 5.5440 5.5440 5.5650 5.5650 6.0174 6.0174 6.1659 6.1659 9.7990 9.7990 9.8004 9.8004 10.0584 10.0584 10.0736 10.0736 10.2623 10.2623 10.3388 10.3388 11.1332 11.1332 11.1504 11.1504 11.6583 11.6583 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 =-0.5000-0.4166-0.6427 ( 22776 PWs) bands (ev): -13.3823 -13.3823 -13.3823 -13.3823 -5.8457 -5.8457 -5.8457 -5.8457 -5.5197 -5.5197 -5.5197 -5.5197 -2.2348 -2.2348 -2.2348 -2.2348 -1.6086 -1.6086 -1.6086 -1.6086 -1.5065 -1.5065 -1.5065 -1.5065 -1.0750 -1.0750 -1.0750 -1.0750 -0.9423 -0.9423 -0.9423 -0.9423 -0.8447 -0.8447 -0.8447 -0.8447 -0.7524 -0.7524 -0.7524 -0.7524 -0.5448 -0.5448 -0.5448 -0.5448 1.5473 1.5473 1.5473 1.5473 2.1046 2.1046 2.1046 2.1046 2.6382 2.6382 2.6382 2.6382 3.0715 3.0715 3.0715 3.0715 3.5964 3.5964 3.5964 3.5964 3.8138 3.8138 3.8138 3.8138 4.3890 4.3890 4.3890 4.3890 4.7166 4.7166 4.7166 4.7166 5.3662 5.3662 5.3662 5.3662 5.7543 5.7543 5.7543 5.7543 6.1798 6.1798 6.1798 6.1798 9.4596 9.4596 9.4596 9.4596 10.0909 10.0909 10.0909 10.0909 10.7107 10.7107 10.7107 10.7107 11.1588 11.1588 11.1589 11.1589 11.4288 11.4288 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 =-0.5000-0.0912 0.0000 ( 22774 PWs) bands (ev): -13.4146 -13.4146 -13.3549 -13.3549 -6.0559 -6.0559 -5.8436 -5.8436 -5.4125 -5.4125 -5.3526 -5.3526 -2.2951 -2.2951 -2.1294 -2.1294 -1.6852 -1.6852 -1.5571 -1.5571 -1.5402 -1.5402 -1.4719 -1.4719 -1.0719 -1.0719 -1.0152 -1.0152 -0.9425 -0.9425 -0.8938 -0.8938 -0.8476 -0.8476 -0.8318 -0.8318 -0.7639 -0.7639 -0.7098 -0.7098 -0.6538 -0.6538 -0.5344 -0.5344 1.2387 1.2387 1.5113 1.5113 1.9891 1.9891 2.2002 2.2002 2.4087 2.4087 2.6112 2.6112 2.9461 2.9461 3.2355 3.2355 3.4974 3.4974 3.7233 3.7233 4.1885 4.1885 4.2779 4.2779 4.4775 4.4775 4.6290 4.6290 4.8177 4.8177 4.8989 4.8989 5.1247 5.1247 5.3062 5.3062 5.4353 5.4353 5.6238 5.6238 5.8210 5.8210 6.0661 6.0661 9.2637 9.2637 9.6795 9.6795 9.8749 9.8749 9.9372 9.9372 10.1015 10.1015 10.5174 10.5174 10.5359 10.5359 11.2177 11.2177 11.5515 11.5515 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 =-0.5000-0.0912 0.3214 ( 22784 PWs) bands (ev): -13.4063 -13.4063 -13.3611 -13.3611 -5.9690 -5.9690 -5.8495 -5.8495 -5.4489 -5.4489 -5.4304 -5.4304 -2.2835 -2.2835 -2.1598 -2.1598 -1.6815 -1.6815 -1.5702 -1.5702 -1.5439 -1.5439 -1.4697 -1.4697 -1.1108 -1.1108 -1.0173 -1.0173 -0.9772 -0.9772 -0.8968 -0.8968 -0.8575 -0.8575 -0.8088 -0.8088 -0.7480 -0.7480 -0.6924 -0.6924 -0.6134 -0.6134 -0.5423 -0.5423 1.3790 1.3790 1.5494 1.5494 2.0162 2.0162 2.1632 2.1632 2.4915 2.4915 2.6256 2.6256 2.9703 2.9703 3.3100 3.3100 3.4284 3.4284 3.7278 3.7278 4.0637 4.0637 4.2530 4.2530 4.3151 4.3151 4.4669 4.4669 4.6110 4.6110 4.6856 4.6856 5.0385 5.0385 5.2875 5.2875 5.6228 5.6228 5.8531 5.8531 6.0605 6.0605 6.2671 6.2671 9.5126 9.5126 9.6359 9.6359 9.7628 9.7628 9.9750 9.9750 10.4211 10.4211 10.6870 10.6870 10.7829 10.7829 11.0584 11.0584 11.8481 11.8481 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 =-0.5000-0.0912-0.6427 ( 22772 PWs) bands (ev): -13.3940 -13.3940 -13.3712 -13.3712 -5.8556 -5.8556 -5.8265 -5.8265 -5.5902 -5.5902 -5.4585 -5.4585 -2.2449 -2.2449 -2.2185 -2.2185 -1.6768 -1.6768 -1.5918 -1.5918 -1.5394 -1.5394 -1.4714 -1.4714 -1.1694 -1.1694 -1.0188 -1.0188 -0.9723 -0.9723 -0.8858 -0.8858 -0.8515 -0.8515 -0.7869 -0.7869 -0.7178 -0.7178 -0.6987 -0.6987 -0.5838 -0.5838 -0.5683 -0.5683 1.4180 1.4180 1.6580 1.6580 1.9679 1.9679 2.3724 2.3724 2.5137 2.5137 2.7551 2.7551 2.9110 2.9110 3.0991 3.0991 3.5578 3.5578 3.6588 3.6588 3.7976 3.7976 4.0315 4.0315 4.3655 4.3655 4.4688 4.4688 4.6345 4.6345 4.7503 4.7503 4.8318 4.8318 5.1220 5.1220 5.6918 5.6918 5.9996 5.9996 6.2816 6.2816 6.4614 6.4614 9.5253 9.5253 9.6326 9.6326 9.7482 9.7482 10.3084 10.3084 10.3734 10.3734 10.6496 10.6496 11.2888 11.2888 11.5719 11.5719 11.6234 11.6234 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 =-0.5000-1.0675 0.0000 ( 22696 PWs) bands (ev): -13.4270 -13.4270 -13.3426 -13.3426 -6.1089 -6.1089 -5.8003 -5.8003 -5.4114 -5.4114 -5.3369 -5.3369 -2.3345 -2.3345 -2.0889 -2.0889 -1.7415 -1.7415 -1.5508 -1.5508 -1.5294 -1.5294 -1.4544 -1.4544 -1.0782 -1.0782 -1.0562 -1.0562 -0.9536 -0.9536 -0.9187 -0.9187 -0.8266 -0.8266 -0.7859 -0.7859 -0.7583 -0.7583 -0.6804 -0.6804 -0.6486 -0.6486 -0.5356 -0.5356 1.1984 1.1984 1.5626 1.5626 2.0509 2.0509 2.3571 2.3571 2.4045 2.4045 2.5796 2.5796 2.8558 2.8558 2.9257 2.9257 3.5999 3.5999 3.7225 3.7225 4.1770 4.1770 4.3678 4.3678 4.4309 4.4309 4.6215 4.6215 4.7212 4.7212 4.9172 4.9172 5.1496 5.1496 5.2744 5.2744 5.3418 5.3418 5.5404 5.5404 6.0861 6.0861 6.5059 6.5059 8.7414 8.7414 9.3254 9.3254 9.9213 9.9213 10.0338 10.0338 10.0761 10.0761 10.2400 10.2400 10.6072 10.6072 11.2116 11.2116 11.6016 11.6017 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 =-0.5000-1.0675 0.3214 ( 22782 PWs) bands (ev): -13.4158 -13.4158 -13.3519 -13.3519 -6.0060 -6.0060 -5.8277 -5.8277 -5.4416 -5.4416 -5.4177 -5.4177 -2.3079 -2.3079 -2.1284 -2.1284 -1.7327 -1.7327 -1.5797 -1.5797 -1.5310 -1.5310 -1.4610 -1.4610 -1.1069 -1.1069 -1.0387 -1.0387 -1.0014 -1.0014 -0.9091 -0.9091 -0.8515 -0.8515 -0.8053 -0.8053 -0.6929 -0.6929 -0.6712 -0.6712 -0.6266 -0.6266 -0.5344 -0.5344 1.3990 1.3990 1.5839 1.5839 2.0510 2.0510 2.2021 2.2021 2.5155 2.5155 2.5680 2.5680 2.8797 2.8797 3.3970 3.3970 3.4939 3.4939 3.6773 3.6773 3.9364 3.9364 4.1803 4.1803 4.3257 4.3257 4.5154 4.5154 4.6378 4.6378 4.6827 4.6827 4.7279 4.7279 5.3878 5.3878 5.5502 5.5502 5.9909 5.9909 6.1756 6.1756 6.3832 6.3832 9.3422 9.3422 9.7200 9.7200 9.8776 9.8776 10.1187 10.1187 10.3055 10.3055 10.6503 10.6503 10.8910 10.8910 11.0819 11.0819 11.2353 11.2353 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 =-0.5000-1.0675-0.6427 ( 22848 PWs) bands (ev): -13.3989 -13.3989 -13.3667 -13.3667 -5.8532 -5.8532 -5.8217 -5.8217 -5.6271 -5.6271 -5.4274 -5.4274 -2.2313 -2.2313 -2.2228 -2.2228 -1.7204 -1.7204 -1.6189 -1.6189 -1.5215 -1.5215 -1.4711 -1.4711 -1.1776 -1.1776 -1.0299 -1.0299 -0.9399 -0.9399 -0.8866 -0.8866 -0.8628 -0.8628 -0.7920 -0.7920 -0.7186 -0.7186 -0.6640 -0.6640 -0.5812 -0.5812 -0.5575 -0.5575 1.3710 1.3710 1.7158 1.7158 2.0318 2.0318 2.3710 2.3710 2.6200 2.6200 2.7823 2.7823 2.8307 2.8307 3.1027 3.1027 3.3973 3.3973 3.7159 3.7159 3.8942 3.8942 4.3110 4.3110 4.3859 4.3859 4.4231 4.4231 4.4849 4.4849 4.6030 4.6030 4.7321 4.7321 4.8073 4.8073 5.4789 5.4789 6.1439 6.1439 6.4556 6.4556 6.5786 6.5786 9.7391 9.7391 9.9920 9.9920 10.1799 10.1799 10.2677 10.2677 10.2772 10.2772 10.5560 10.5560 11.2202 11.2202 11.5764 11.5764 11.8377 11.8378 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 7.2075 ev ! total energy = -534.05336313 Ry Harris-Foulkes estimate = -534.05336313 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.70091443 Ry hartree contribution = 148.51971193 Ry xc contribution = -142.49771684 Ry ewald contribution = -358.37444380 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsCdAuS2.save init_run : 11.80s CPU 12.40s WALL ( 1 calls) electrons : 422.07s CPU 436.67s WALL ( 1 calls) Called by init_run: wfcinit : 9.62s CPU 9.75s WALL ( 1 calls) potinit : 0.31s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 355.05s CPU 361.79s WALL ( 11 calls) sum_band : 59.48s CPU 63.57s WALL ( 11 calls) v_of_rho : 0.36s CPU 0.36s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.33s CPU 0.33s WALL ( 11 calls) newd : 7.41s CPU 11.50s WALL ( 11 calls) mix_rho : 0.22s CPU 0.22s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.96s CPU 2.04s WALL ( 690 calls) cegterg : 324.08s CPU 330.38s WALL ( 330 calls) Called by sum_band: sum_band:bec : 3.24s CPU 3.27s WALL ( 330 calls) addusdens : 5.00s CPU 8.84s WALL ( 11 calls) Called by *egterg: h_psi : 226.55s CPU 227.80s WALL ( 1749 calls) s_psi : 18.05s CPU 18.08s WALL ( 1749 calls) g_psi : 0.56s CPU 0.58s WALL ( 1389 calls) cdiaghg : 37.96s CPU 38.32s WALL ( 1689 calls) cegterg:over : 17.19s CPU 17.23s WALL ( 1389 calls) cegterg:upda : 18.82s CPU 18.66s WALL ( 1389 calls) cegterg:last : 5.14s CPU 5.13s WALL ( 331 calls) cdiaghg:chol : 2.22s CPU 2.36s WALL ( 1689 calls) cdiaghg:inve : 1.79s CPU 1.76s WALL ( 1689 calls) cdiaghg:para : 3.06s CPU 3.21s WALL ( 3378 calls) Called by h_psi: h_psi:vloc : 180.23s CPU 181.45s WALL ( 1749 calls) h_psi:vnl : 44.83s CPU 44.77s WALL ( 1749 calls) add_vuspsi : 22.96s CPU 22.89s WALL ( 1749 calls) General routines calbec : 29.16s CPU 29.10s WALL ( 2079 calls) fft : 0.79s CPU 0.77s WALL ( 335 calls) ffts : 0.05s CPU 0.06s WALL ( 88 calls) fftw : 191.67s CPU 193.19s WALL ( 497708 calls) interpolate : 0.24s CPU 0.25s WALL ( 88 calls) Parallel routines fft_scatter : 48.75s CPU 49.30s WALL ( 498131 calls) PWSCF : 7m26.32s CPU 7m49.93s WALL This run was terminated on: 20:14:28 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=