Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:23 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 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 82 47 13 2939 1269 199 Max 83 48 14 2944 1293 203 Sum 2965 1707 493 105847 46123 7235 bravais-lattice index = 14 lattice parameter (alat) = 11.3622 a.u. unit-cell volume = 1059.6220 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.362166 celldm(2)= 0.885906 celldm(3)= 0.905698 celldm(4)= 0.435231 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 0.885906 0.000000 ) a(3) = ( 0.000000 0.394188 0.815417 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.128788 -0.545677 ) b(3) = ( 0.000000 0.000000 1.226366 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1970940 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4077085 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1970940 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4077085 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2452733), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4905466), wk = 0.0200000 k( 4) = ( 0.0000000 0.2257575 -0.1091354), wk = 0.0200000 k( 5) = ( 0.0000000 0.2257575 0.1361378), wk = 0.0200000 k( 6) = ( 0.0000000 0.2257575 0.3814111), wk = 0.0200000 k( 7) = ( 0.0000000 0.2257575 -0.5996820), wk = 0.0200000 k( 8) = ( 0.0000000 0.2257575 -0.3544087), wk = 0.0200000 k( 9) = ( 0.0000000 0.4515150 -0.2182709), wk = 0.0200000 k( 10) = ( 0.0000000 0.4515150 0.0270024), wk = 0.0200000 k( 11) = ( 0.0000000 0.4515150 0.2722757), wk = 0.0200000 k( 12) = ( 0.0000000 0.4515150 -0.7088175), wk = 0.0200000 k( 13) = ( 0.0000000 0.4515150 -0.4635442), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0000000 0.2452733), wk = 0.0400000 k( 16) = ( 0.2500000 -0.0000000 0.4905466), wk = 0.0400000 k( 17) = ( 0.2500000 0.2257575 -0.1091354), wk = 0.0400000 k( 18) = ( 0.2500000 0.2257575 0.1361378), wk = 0.0400000 k( 19) = ( 0.2500000 0.2257575 0.3814111), wk = 0.0400000 k( 20) = ( 0.2500000 0.2257575 -0.5996820), wk = 0.0400000 k( 21) = ( 0.2500000 0.2257575 -0.3544087), wk = 0.0400000 k( 22) = ( 0.2500000 0.4515150 -0.2182709), wk = 0.0400000 k( 23) = ( 0.2500000 0.4515150 0.0270024), wk = 0.0400000 k( 24) = ( 0.2500000 0.4515150 0.2722757), wk = 0.0400000 k( 25) = ( 0.2500000 0.4515150 -0.7088175), wk = 0.0400000 k( 26) = ( 0.2500000 0.4515150 -0.4635442), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2452733), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4905466), wk = 0.0200000 k( 30) = ( -0.5000000 0.2257575 -0.1091354), wk = 0.0200000 k( 31) = ( -0.5000000 0.2257575 0.1361378), wk = 0.0200000 k( 32) = ( -0.5000000 0.2257575 0.3814111), wk = 0.0200000 k( 33) = ( -0.5000000 0.2257575 -0.5996820), wk = 0.0200000 k( 34) = ( -0.5000000 0.2257575 -0.3544087), wk = 0.0200000 k( 35) = ( -0.5000000 0.4515150 -0.2182709), wk = 0.0200000 k( 36) = ( -0.5000000 0.4515150 0.0270024), wk = 0.0200000 k( 37) = ( -0.5000000 0.4515150 0.2722757), wk = 0.0200000 k( 38) = ( -0.5000000 0.4515150 -0.7088175), wk = 0.0200000 k( 39) = ( -0.5000000 0.4515150 -0.4635442), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0400000 k( 16) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0400000 k( 17) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 20) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0400000 k( 21) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0400000 k( 22) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0400000 k( 23) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0400000 k( 26) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000 k( 30) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0200000 k( 31) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 32) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 33) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 34) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 35) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000 k( 36) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 37) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 38) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 39) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 105847 G-vectors FFT dimensions: ( 72, 60, 60) Smooth grid: 46123 G-vectors FFT dimensions: ( 50, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 326, 82) NL pseudopotentials 0.44 Mb ( 163, 176) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2942) G-vector shells 0.02 Mb ( 2903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 326, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.44 Mb ( 176, 2, 82) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 67.99979, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 32.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 17.0 secs total energy = -312.92120913 Ry Harris-Foulkes estimate = -314.13657085 Ry estimated scf accuracy < 1.82202426 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.1 total cpu time spent up to now is 28.0 secs total energy = -313.22088750 Ry Harris-Foulkes estimate = -314.12635506 Ry estimated scf accuracy < 1.85511754 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.3 secs total energy = -313.43662340 Ry Harris-Foulkes estimate = -313.48906138 Ry estimated scf accuracy < 0.12287992 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 4.6 total cpu time spent up to now is 48.4 secs total energy = -313.63754491 Ry Harris-Foulkes estimate = -313.68767088 Ry estimated scf accuracy < 0.14577504 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.6 total cpu time spent up to now is 55.1 secs total energy = -313.63350779 Ry Harris-Foulkes estimate = -313.64593799 Ry estimated scf accuracy < 0.03984839 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-05, avg # of iterations = 3.5 total cpu time spent up to now is 66.3 secs total energy = -313.64752301 Ry Harris-Foulkes estimate = -313.64782055 Ry estimated scf accuracy < 0.00055789 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 5.2 total cpu time spent up to now is 80.2 secs total energy = -313.64765810 Ry Harris-Foulkes estimate = -313.64783916 Ry estimated scf accuracy < 0.00040135 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 86.5 secs total energy = -313.64770412 Ry Harris-Foulkes estimate = -313.64771207 Ry estimated scf accuracy < 0.00002163 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 100.3 secs total energy = -313.64774539 Ry Harris-Foulkes estimate = -313.64775481 Ry estimated scf accuracy < 0.00004703 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 106.7 secs total energy = -313.64773712 Ry Harris-Foulkes estimate = -313.64774627 Ry estimated scf accuracy < 0.00002192 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 3.9 total cpu time spent up to now is 116.8 secs total energy = -313.64774364 Ry Harris-Foulkes estimate = -313.64774405 Ry estimated scf accuracy < 0.00000169 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.5 total cpu time spent up to now is 124.0 secs total energy = -313.64774350 Ry Harris-Foulkes estimate = -313.64774376 Ry estimated scf accuracy < 0.00000075 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 133.0 secs total energy = -313.64774368 Ry Harris-Foulkes estimate = -313.64774367 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 3.2 total cpu time spent up to now is 141.6 secs total energy = -313.64774367 Ry Harris-Foulkes estimate = -313.64774369 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 147.8 secs total energy = -313.64774366 Ry Harris-Foulkes estimate = -313.64774367 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 156.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5761 PWs) bands (ev): -21.7224 -21.7224 -21.5340 -21.5340 -20.8139 -20.8139 -20.7994 -20.7994 -18.9753 -18.9753 -18.9602 -18.9602 -18.3832 -18.3832 -18.3554 -18.3554 -11.0183 -11.0183 -10.9854 -10.9854 -8.6362 -8.6362 -8.5676 -8.5676 -5.8297 -5.8297 -5.8228 -5.8228 -5.4411 -5.4411 -5.3671 -5.3671 -4.9192 -4.9192 -4.6122 -4.6122 -4.4625 -4.4625 -4.4275 -4.4275 -3.4043 -3.4043 -3.3981 -3.3981 -2.6000 -2.6000 -2.5665 -2.5665 -2.5206 -2.5206 -2.5197 -2.5197 -1.6012 -1.6012 -0.6986 -0.6986 -0.6000 -0.6000 -0.5771 -0.5771 -0.4784 -0.4784 -0.3707 -0.3707 0.5236 0.5236 0.6823 0.6823 4.3869 4.3869 4.8510 4.8510 7.9886 7.9886 8.1612 8.1612 8.3599 8.3599 10.7462 10.7462 10.9179 10.9179 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 0.0000 0.0000 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 0.2453 ( 5744 PWs) bands (ev): -21.6992 -21.6992 -21.5458 -21.5458 -20.8187 -20.8187 -20.8076 -20.8076 -18.9803 -18.9803 -18.9688 -18.9688 -18.3738 -18.3738 -18.3513 -18.3513 -11.0158 -11.0158 -10.9906 -10.9906 -8.6323 -8.6323 -8.5789 -8.5789 -5.8936 -5.8936 -5.8121 -5.8121 -5.3615 -5.3615 -5.3490 -5.3490 -4.9650 -4.9650 -4.7935 -4.7935 -4.3602 -4.3602 -4.3079 -4.3079 -3.3480 -3.3480 -3.3257 -3.3257 -2.6630 -2.6630 -2.6607 -2.6607 -2.5723 -2.5723 -2.5000 -2.5000 -1.3979 -1.3979 -0.6961 -0.6961 -0.6159 -0.6159 -0.6074 -0.6074 -0.5411 -0.5411 -0.4409 -0.4409 0.5561 0.5561 0.6834 0.6834 4.3694 4.3694 4.7598 4.7598 8.2179 8.2179 8.2502 8.2502 8.3965 8.3965 10.4478 10.4478 11.0694 11.0694 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 0.0000 0.0000 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 0.4905 ( 5768 PWs) bands (ev): -21.6428 -21.6428 -21.5836 -21.5836 -20.8257 -20.8257 -20.8219 -20.8219 -18.9875 -18.9875 -18.9835 -18.9835 -18.3559 -18.3559 -18.3473 -18.3473 -11.0097 -11.0097 -11.0009 -11.0009 -8.6211 -8.6211 -8.6019 -8.6019 -5.9138 -5.9138 -5.8451 -5.8451 -5.2965 -5.2965 -5.2866 -5.2866 -5.0322 -5.0322 -5.0029 -5.0029 -4.1995 -4.1995 -4.1454 -4.1454 -3.2320 -3.2320 -3.2139 -3.2139 -2.8439 -2.8439 -2.8092 -2.8092 -2.5706 -2.5706 -2.5348 -2.5348 -1.0149 -1.0149 -0.7497 -0.7497 -0.6663 -0.6663 -0.6392 -0.6392 -0.6109 -0.6109 -0.5676 -0.5676 0.6125 0.6125 0.6609 0.6609 4.3925 4.3925 4.5516 4.5516 8.3312 8.3312 8.3858 8.3858 8.9506 8.9506 9.7345 9.7345 11.4438 11.4445 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 0.0000 0.0000 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 0.2258-0.1091 ( 5769 PWs) bands (ev): -21.6502 -21.6502 -21.4823 -21.4823 -20.8986 -20.8986 -20.8566 -20.8566 -18.9375 -18.9375 -18.9234 -18.9234 -18.4535 -18.4535 -18.4248 -18.4248 -10.8209 -10.8209 -10.7641 -10.7641 -8.6108 -8.6108 -8.5380 -8.5380 -6.0630 -6.0630 -6.0144 -6.0144 -5.3405 -5.3405 -5.3101 -5.3101 -4.9960 -4.9960 -4.7540 -4.7540 -4.4726 -4.4726 -4.4090 -4.4090 -3.4947 -3.4947 -3.4815 -3.4815 -3.2196 -3.2196 -3.1451 -3.1451 -1.9827 -1.9827 -1.9594 -1.9594 -1.5038 -1.5038 -0.6731 -0.6731 -0.6310 -0.6310 -0.5917 -0.5917 -0.4637 -0.4637 -0.3967 -0.3967 0.6871 0.6871 0.6926 0.6926 4.4468 4.4468 4.9504 4.9504 8.0672 8.0672 8.1480 8.1480 8.3093 8.3093 10.9038 10.9038 10.9646 10.9646 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 0.0000 0.0000 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 0.2258 0.1361 ( 5758 PWs) bands (ev): -21.6510 -21.6510 -21.4839 -21.4839 -20.8761 -20.8761 -20.8737 -20.8737 -18.9357 -18.9357 -18.9264 -18.9264 -18.4524 -18.4524 -18.4288 -18.4288 -10.8057 -10.8057 -10.7818 -10.7818 -8.5989 -8.5989 -8.5460 -8.5460 -6.0429 -6.0429 -5.9996 -5.9996 -5.4626 -5.4626 -5.4212 -5.4212 -4.8044 -4.8044 -4.6882 -4.6882 -4.5105 -4.5105 -4.4131 -4.4131 -3.4383 -3.4383 -3.4036 -3.4036 -3.3164 -3.3164 -3.2137 -3.2137 -2.0191 -2.0191 -1.9498 -1.9498 -1.4657 -1.4657 -0.6789 -0.6789 -0.5709 -0.5709 -0.5278 -0.5278 -0.4891 -0.4891 -0.4707 -0.4707 0.6688 0.6688 0.7236 0.7236 4.4990 4.4990 4.8848 4.8848 8.1024 8.1024 8.1144 8.1144 8.2867 8.2867 10.6084 10.6084 11.3340 11.3340 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 0.0000 0.0000 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 0.2258 0.3814 ( 5769 PWs) bands (ev): -21.6108 -21.6108 -21.5065 -21.5065 -20.9079 -20.9079 -20.8609 -20.8609 -18.9424 -18.9424 -18.9421 -18.9421 -18.4346 -18.4346 -18.4256 -18.4256 -10.8056 -10.8056 -10.7855 -10.7855 -8.5837 -8.5837 -8.5741 -8.5741 -6.0458 -6.0458 -5.9628 -5.9628 -5.4893 -5.4893 -5.4647 -5.4647 -4.8608 -4.8608 -4.8501 -4.8501 -4.2928 -4.2928 -4.2784 -4.2784 -3.4409 -3.4409 -3.4288 -3.4288 -3.2355 -3.2355 -3.2214 -3.2214 -2.1715 -2.1715 -1.9878 -1.9878 -1.1043 -1.1043 -0.6891 -0.6891 -0.6646 -0.6646 -0.5940 -0.5940 -0.5593 -0.5593 -0.5077 -0.5077 0.6614 0.6614 0.7543 0.7543 4.5392 4.5392 4.6835 4.6835 8.1900 8.1900 8.2498 8.2498 8.7417 8.7417 10.0966 10.0966 10.8756 10.8756 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 0.0000 0.0000 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 0.2258-0.5997 ( 5777 PWs) bands (ev): -21.5520 -21.5520 -21.5518 -21.5518 -20.9294 -20.9294 -20.8565 -20.8565 -18.9523 -18.9523 -18.9447 -18.9447 -18.4267 -18.4267 -18.4177 -18.4177 -10.8224 -10.8224 -10.7685 -10.7685 -8.6026 -8.6026 -8.5669 -8.5669 -6.0376 -6.0376 -5.9783 -5.9783 -5.4290 -5.4290 -5.3934 -5.3934 -5.0282 -5.0282 -4.9239 -4.9239 -4.2086 -4.2086 -4.1793 -4.1793 -3.5404 -3.5404 -3.4702 -3.4702 -3.1316 -3.1316 -3.1237 -3.1237 -2.2662 -2.2662 -1.9953 -1.9953 -0.8479 -0.8479 -0.8196 -0.8196 -0.7790 -0.7790 -0.5789 -0.5789 -0.5705 -0.5705 -0.5296 -0.5296 0.6608 0.6608 0.7488 0.7488 4.4780 4.4780 4.6557 4.6557 8.1774 8.1774 8.3721 8.3721 9.5021 9.5021 9.5969 9.5969 10.3010 10.3010 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 0.0000 0.0000 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 0.2258-0.3544 ( 5786 PWs) bands (ev): -21.6091 -21.6091 -21.5043 -21.5043 -20.9239 -20.9239 -20.8535 -20.8535 -18.9475 -18.9475 -18.9348 -18.9348 -18.4394 -18.4394 -18.4161 -18.4161 -10.8269 -10.8269 -10.7602 -10.7602 -8.6148 -8.6148 -8.5494 -8.5494 -6.0444 -6.0444 -6.0185 -6.0185 -5.2848 -5.2848 -5.2698 -5.2698 -5.1408 -5.1408 -4.9257 -4.9257 -4.3330 -4.3330 -4.2633 -4.2633 -3.5247 -3.5247 -3.4888 -3.4888 -3.1325 -3.1325 -3.1234 -3.1234 -2.1474 -2.1474 -1.9709 -1.9709 -1.1866 -1.1866 -0.7885 -0.7885 -0.6623 -0.6623 -0.6190 -0.6190 -0.5040 -0.5040 -0.4472 -0.4472 0.6747 0.6747 0.7193 0.7193 4.4043 4.4043 4.8435 4.8435 8.1145 8.1145 8.3803 8.3803 8.7118 8.7118 10.3931 10.3931 10.5040 10.5040 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 0.0000 0.0000 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 0.4515-0.2183 ( 5770 PWs) bands (ev): -21.4720 -21.4720 -21.3672 -21.3672 -21.0989 -21.0989 -20.9819 -20.9819 -18.8167 -18.8167 -18.8159 -18.8159 -18.6240 -18.6240 -18.5828 -18.5828 -10.4292 -10.4292 -10.3116 -10.3116 -8.6875 -8.6875 -8.5817 -8.5817 -6.3100 -6.3100 -6.3042 -6.3042 -5.2439 -5.2439 -5.2123 -5.2123 -5.1627 -5.1627 -4.9781 -4.9781 -4.4239 -4.4239 -4.3805 -4.3805 -3.9046 -3.9046 -3.6759 -3.6759 -3.5156 -3.5156 -3.2627 -3.2627 -1.7228 -1.7228 -1.6504 -1.6504 -1.2447 -1.2447 -0.9104 -0.9104 -0.7520 -0.7520 -0.5928 -0.5928 -0.4675 -0.4675 -0.4584 -0.4584 0.8515 0.8515 1.0472 1.0472 4.5458 4.5458 5.1152 5.1152 7.9149 7.9149 8.2334 8.2334 8.5710 8.5710 9.8350 9.8350 11.1202 11.1202 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 0.0000 0.0000 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 0.4515 0.0270 ( 5756 PWs) bands (ev): -21.4896 -21.4896 -21.3688 -21.3688 -21.0561 -21.0561 -21.0011 -21.0011 -18.8108 -18.8108 -18.8102 -18.8102 -18.6290 -18.6290 -18.5946 -18.5946 -10.4120 -10.4120 -10.3337 -10.3337 -8.6639 -8.6639 -8.5893 -8.5893 -6.3451 -6.3451 -6.3126 -6.3126 -5.3573 -5.3573 -5.3360 -5.3360 -4.8688 -4.8688 -4.8623 -4.8623 -4.5865 -4.5865 -4.3362 -4.3362 -3.8706 -3.8706 -3.7572 -3.7572 -3.4200 -3.4200 -3.3522 -3.3522 -1.7175 -1.7175 -1.6756 -1.6756 -1.3624 -1.3624 -0.7176 -0.7176 -0.6612 -0.6612 -0.6061 -0.6061 -0.5142 -0.5142 -0.5008 -0.5008 0.8859 0.8859 1.0202 1.0202 4.6214 4.6214 5.0545 5.0545 7.9380 7.9380 8.1443 8.1443 8.3557 8.3557 10.5654 10.5654 10.7062 10.7062 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 0.0000 0.0000 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 0.4515 0.2723 ( 5763 PWs) bands (ev): -21.4740 -21.4740 -21.3852 -21.3852 -21.0394 -21.0394 -21.0138 -21.0138 -18.8179 -18.8179 -18.8163 -18.8163 -18.6145 -18.6145 -18.6014 -18.6014 -10.3790 -10.3790 -10.3718 -10.3718 -8.6326 -8.6326 -8.6164 -8.6164 -6.3474 -6.3474 -6.3172 -6.3172 -5.4328 -5.4328 -5.4156 -5.4156 -4.8161 -4.8161 -4.7925 -4.7925 -4.4690 -4.4690 -4.3560 -4.3560 -3.8405 -3.8405 -3.8227 -3.8227 -3.4045 -3.4045 -3.3667 -3.3667 -1.7787 -1.7787 -1.7408 -1.7408 -1.0997 -1.0997 -0.7558 -0.7558 -0.6622 -0.6622 -0.6121 -0.6121 -0.5702 -0.5702 -0.5274 -0.5274 0.9491 0.9491 0.9623 0.9623 4.7302 4.7302 4.8855 4.8855 8.0305 8.0305 8.0457 8.0457 8.7444 8.7444 9.7058 9.7058 11.7778 11.7778 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 0.0000 0.0000 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 0.4515-0.7088 ( 5772 PWs) bands (ev): -21.4327 -21.4327 -21.4077 -21.4077 -21.0863 -21.0863 -20.9879 -20.9879 -18.8286 -18.8286 -18.8257 -18.8257 -18.6031 -18.6031 -18.5907 -18.5907 -10.4081 -10.4081 -10.3409 -10.3409 -8.6556 -8.6556 -8.6064 -8.6064 -6.3271 -6.3271 -6.2994 -6.2994 -5.4302 -5.4302 -5.4068 -5.4068 -4.9134 -4.9134 -4.8876 -4.8876 -4.3473 -4.3473 -4.2827 -4.2827 -3.9084 -3.9084 -3.8291 -3.8291 -3.3828 -3.3828 -3.2885 -3.2885 -1.8645 -1.8645 -1.7203 -1.7203 -1.0059 -1.0059 -0.7735 -0.7735 -0.6646 -0.6646 -0.6412 -0.6412 -0.6112 -0.6112 -0.5252 -0.5252 0.8953 0.8953 1.0079 1.0079 4.6910 4.6910 4.8621 4.8621 7.9872 7.9872 8.1639 8.1639 9.0990 9.0990 9.6153 9.6153 10.7962 10.7962 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 0.0000 0.0000 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 0.4515-0.4635 ( 5774 PWs) bands (ev): -21.4374 -21.4374 -21.3899 -21.3899 -21.1135 -21.1135 -20.9785 -20.9785 -18.8279 -18.8279 -18.8252 -18.8252 -18.6105 -18.6105 -18.5779 -18.5779 -10.4282 -10.4282 -10.3146 -10.3146 -8.6855 -8.6855 -8.5890 -8.5890 -6.3087 -6.3087 -6.2838 -6.2838 -5.3723 -5.3723 -5.2676 -5.2676 -5.0802 -5.0802 -4.9780 -4.9780 -4.3332 -4.3332 -4.3234 -4.3234 -3.9375 -3.9375 -3.7429 -3.7429 -3.4498 -3.4498 -3.2213 -3.2213 -1.8279 -1.8279 -1.6723 -1.6723 -1.1031 -1.1031 -0.9133 -0.9133 -0.7044 -0.7044 -0.5970 -0.5970 -0.5129 -0.5129 -0.5079 -0.5079 0.8538 0.8538 1.0409 1.0409 4.5593 4.5593 5.0233 5.0233 7.9426 7.9426 8.2512 8.2512 8.9013 8.9013 9.8198 9.8198 10.6866 10.6866 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 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 5761 PWs) bands (ev): -21.6959 -21.6959 -21.5628 -21.5628 -20.8114 -20.8114 -20.8012 -20.8012 -18.9723 -18.9723 -18.9617 -18.9617 -18.3790 -18.3790 -18.3593 -18.3593 -11.0160 -11.0160 -10.9926 -10.9926 -8.6254 -8.6254 -8.5772 -8.5772 -5.9240 -5.9240 -5.8866 -5.8866 -5.3311 -5.3311 -5.2788 -5.2788 -5.0093 -5.0093 -4.7296 -4.7296 -4.4406 -4.4406 -4.1760 -4.1760 -3.3601 -3.3601 -3.3496 -3.3496 -2.7357 -2.7357 -2.6475 -2.6475 -2.5103 -2.5103 -2.4836 -2.4836 -1.4853 -1.4853 -0.8438 -0.8438 -0.6126 -0.6126 -0.5922 -0.5922 -0.4611 -0.4611 -0.3841 -0.3841 0.5330 0.5330 0.6470 0.6470 4.4639 4.4639 4.7902 4.7902 8.1895 8.1895 8.2913 8.2913 8.3642 8.3642 10.2664 10.2664 10.9806 10.9806 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 0.0000 0.0000 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 = 0.2500-0.0000 0.2453 ( 5753 PWs) bands (ev): -21.6772 -21.6772 -21.5687 -21.5687 -20.8169 -20.8169 -20.8091 -20.8091 -18.9785 -18.9785 -18.9702 -18.9702 -18.3706 -18.3706 -18.3547 -18.3547 -11.0132 -11.0132 -10.9954 -10.9954 -8.6246 -8.6246 -8.5871 -8.5871 -5.9388 -5.9388 -5.8105 -5.8105 -5.3963 -5.3963 -5.2431 -5.2431 -5.0282 -5.0282 -4.7239 -4.7239 -4.5067 -4.5067 -4.1411 -4.1411 -3.3797 -3.3797 -3.2743 -3.2743 -2.7525 -2.7525 -2.6520 -2.6520 -2.5679 -2.5679 -2.4698 -2.4698 -1.3162 -1.3162 -0.8190 -0.8190 -0.6356 -0.6356 -0.5984 -0.5984 -0.5141 -0.5141 -0.4431 -0.4431 0.5623 0.5623 0.6607 0.6607 4.4238 4.4238 4.7010 4.7010 8.2282 8.2282 8.3299 8.3299 8.5949 8.5949 10.3000 10.3000 10.7549 10.7549 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 0.0000 0.0000 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 = 0.2500-0.0000 0.4905 ( 5761 PWs) bands (ev): -21.6335 -21.6335 -21.5915 -21.5915 -20.8254 -20.8254 -20.8226 -20.8226 -18.9879 -18.9879 -18.9849 -18.9849 -18.3551 -18.3551 -18.3491 -18.3491 -11.0075 -11.0075 -11.0013 -11.0013 -8.6198 -8.6198 -8.6063 -8.6063 -5.8762 -5.8762 -5.7777 -5.7777 -5.4035 -5.4035 -5.3134 -5.3134 -4.9862 -4.9862 -4.8741 -4.8741 -4.3883 -4.3883 -4.2018 -4.2018 -3.3109 -3.3109 -3.2402 -3.2402 -2.7713 -2.7713 -2.6886 -2.6886 -2.5682 -2.5682 -2.4919 -2.4919 -1.0014 -1.0014 -0.8004 -0.8004 -0.6971 -0.6971 -0.6718 -0.6718 -0.5591 -0.5591 -0.5236 -0.5236 0.6202 0.6202 0.6615 0.6615 4.3981 4.3981 4.5132 4.5132 8.3176 8.3176 8.3562 8.3562 9.1949 9.1949 9.9077 9.9077 10.7564 10.7564 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 0.0000 0.0000 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 0.2258-0.1091 ( 5759 PWs) bands (ev): -21.6263 -21.6263 -21.5076 -21.5076 -20.8924 -20.8924 -20.8628 -20.8628 -18.9348 -18.9348 -18.9248 -18.9248 -18.4493 -18.4493 -18.4289 -18.4289 -10.8143 -10.8143 -10.7742 -10.7742 -8.6005 -8.6005 -8.5493 -8.5493 -6.0722 -6.0722 -6.0097 -6.0097 -5.4773 -5.4773 -5.2701 -5.2701 -5.0275 -5.0275 -4.6762 -4.6762 -4.5165 -4.5165 -4.2114 -4.2114 -3.4888 -3.4888 -3.4328 -3.4328 -3.2624 -3.2624 -3.1590 -3.1590 -2.0405 -2.0405 -1.9761 -1.9761 -1.3987 -1.3987 -0.8072 -0.8072 -0.6103 -0.6103 -0.5888 -0.5888 -0.4762 -0.4762 -0.4203 -0.4203 0.6666 0.6666 0.6933 0.6933 4.5259 4.5259 4.8804 4.8804 8.0680 8.0680 8.2629 8.2629 8.5217 8.5217 10.3933 10.3933 11.0280 11.0280 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 0.0000 0.0000 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 0.2258 0.1361 ( 5758 PWs) bands (ev): -21.6273 -21.6273 -21.5092 -21.5092 -20.8756 -20.8756 -20.8738 -20.8738 -18.9340 -18.9340 -18.9272 -18.9272 -18.4490 -18.4490 -18.4324 -18.4324 -10.8041 -10.8041 -10.7872 -10.7872 -8.5909 -8.5909 -8.5538 -8.5538 -6.0716 -6.0716 -6.0504 -6.0504 -5.4433 -5.4433 -5.2627 -5.2627 -4.9629 -4.9629 -4.7676 -4.7676 -4.4988 -4.4988 -4.2018 -4.2018 -3.4799 -3.4799 -3.4305 -3.4305 -3.2791 -3.2791 -3.1874 -3.1874 -2.0552 -2.0552 -1.9724 -1.9724 -1.3620 -1.3620 -0.8031 -0.8031 -0.5984 -0.5984 -0.5405 -0.5405 -0.4749 -0.4749 -0.4586 -0.4586 0.6669 0.6669 0.7073 0.7073 4.5630 4.5630 4.8361 4.8361 8.1026 8.1026 8.2006 8.2006 8.5191 8.5191 10.4461 10.4461 10.8127 10.8127 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 0.0000 0.0000 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 0.2258 0.3814 ( 5755 PWs) bands (ev): -21.5954 -21.5954 -21.5217 -21.5217 -20.9009 -20.9009 -20.8676 -20.8676 -18.9439 -18.9439 -18.9417 -18.9417 -18.4336 -18.4336 -18.4272 -18.4272 -10.8027 -10.8027 -10.7884 -10.7884 -8.5826 -8.5826 -8.5759 -8.5759 -6.0706 -6.0706 -6.0043 -6.0043 -5.4098 -5.4098 -5.3216 -5.3216 -4.9925 -4.9925 -4.7081 -4.7081 -4.5728 -4.5728 -4.2085 -4.2085 -3.4935 -3.4935 -3.3685 -3.3685 -3.2884 -3.2884 -3.1628 -3.1628 -2.1270 -2.1270 -1.9746 -1.9746 -1.0641 -1.0641 -0.7726 -0.7726 -0.6685 -0.6685 -0.6224 -0.6224 -0.5210 -0.5210 -0.4807 -0.4807 0.6708 0.6708 0.7412 0.7412 4.5561 4.5561 4.6611 4.6611 8.1725 8.1725 8.2245 8.2245 9.0145 9.0145 10.2651 10.2651 10.7484 10.7484 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 0.0000 0.0000 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 0.2258-0.5997 ( 5773 PWs) bands (ev): -21.5512 -21.5512 -21.5510 -21.5510 -20.9190 -20.9190 -20.8674 -20.8674 -18.9523 -18.9523 -18.9469 -18.9469 -18.4257 -18.4257 -18.4193 -18.4193 -10.8132 -10.8132 -10.7751 -10.7751 -8.5986 -8.5986 -8.5734 -8.5734 -6.0342 -6.0342 -5.9572 -5.9572 -5.5195 -5.5195 -5.2472 -5.2472 -5.0392 -5.0392 -4.8257 -4.8257 -4.3562 -4.3562 -4.3273 -4.3273 -3.4924 -3.4924 -3.3806 -3.3806 -3.2416 -3.2416 -3.1209 -3.1209 -2.1552 -2.1552 -1.9738 -1.9738 -0.8564 -0.8564 -0.8099 -0.8099 -0.7853 -0.7853 -0.6325 -0.6325 -0.5503 -0.5503 -0.4995 -0.4995 0.6773 0.6773 0.7394 0.7394 4.4911 4.4911 4.6194 4.6194 8.1754 8.1754 8.3176 8.3176 9.6942 9.6942 9.8216 9.8216 10.4511 10.4511 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 0.0000 0.0000 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 0.2258-0.3544 ( 5764 PWs) bands (ev): -21.5935 -21.5935 -21.5193 -21.5193 -20.9139 -20.9139 -20.8642 -20.8642 -18.9460 -18.9460 -18.9370 -18.9370 -18.4362 -18.4362 -18.4196 -18.4196 -10.8169 -10.8169 -10.7698 -10.7698 -8.6063 -8.6063 -8.5603 -8.5603 -6.0090 -6.0090 -5.9980 -5.9980 -5.4756 -5.4756 -5.3635 -5.3635 -4.9480 -4.9480 -4.7641 -4.7641 -4.5319 -4.5319 -4.1853 -4.1853 -3.5111 -3.5111 -3.4151 -3.4151 -3.1929 -3.1929 -3.1564 -3.1564 -2.1329 -2.1329 -1.9571 -1.9571 -1.1326 -1.1326 -0.7645 -0.7645 -0.7410 -0.7410 -0.5962 -0.5962 -0.5306 -0.5306 -0.4611 -0.4611 0.6728 0.6728 0.7155 0.7155 4.4594 4.4594 4.7718 4.7718 8.1245 8.1245 8.3217 8.3217 8.9973 8.9973 10.4708 10.4708 10.6629 10.6629 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 0.0000 0.0000 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 0.4515-0.2183 ( 5776 PWs) bands (ev): -21.4564 -21.4564 -21.3823 -21.3823 -21.0824 -21.0824 -20.9998 -20.9998 -18.8182 -18.8182 -18.8146 -18.8146 -18.6180 -18.6180 -18.5884 -18.5884 -10.4126 -10.4126 -10.3294 -10.3294 -8.6719 -8.6719 -8.5973 -8.5973 -6.3128 -6.3128 -6.3005 -6.3005 -5.4304 -5.4304 -5.3568 -5.3568 -4.9698 -4.9698 -4.7933 -4.7933 -4.4832 -4.4832 -4.3099 -4.3099 -3.8940 -3.8940 -3.6356 -3.6356 -3.5488 -3.5488 -3.2743 -3.2743 -1.7502 -1.7502 -1.6879 -1.6879 -1.1610 -1.1610 -0.8600 -0.8600 -0.7504 -0.7504 -0.6508 -0.6508 -0.5249 -0.5249 -0.5006 -0.5006 0.8778 0.8778 1.0177 1.0177 4.6297 4.6297 5.0313 5.0313 7.9238 7.9238 8.1663 8.1663 8.8833 8.8833 10.1268 10.1268 10.5340 10.5340 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 0.0000 0.0000 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 0.4515 0.0270 ( 5768 PWs) bands (ev): -21.4713 -21.4713 -21.3856 -21.3856 -21.0491 -21.0491 -21.0105 -21.0105 -18.8120 -18.8120 -18.8087 -18.8087 -18.6242 -18.6242 -18.5997 -18.5997 -10.4015 -10.4015 -10.3462 -10.3462 -8.6539 -8.6539 -8.6014 -8.6014 -6.3419 -6.3419 -6.3178 -6.3178 -5.4519 -5.4519 -5.1718 -5.1718 -5.1103 -5.1103 -4.7964 -4.7964 -4.4665 -4.4665 -4.2900 -4.2900 -3.8642 -3.8642 -3.7187 -3.7187 -3.4818 -3.4818 -3.3414 -3.3414 -1.7419 -1.7419 -1.6920 -1.6920 -1.2562 -1.2562 -0.7384 -0.7384 -0.7098 -0.7098 -0.6192 -0.6192 -0.5467 -0.5467 -0.5179 -0.5179 0.9004 0.9004 0.9955 0.9955 4.6930 4.6930 4.9996 4.9996 7.9220 7.9220 8.1051 8.1051 8.7159 8.7159 10.4022 10.4022 10.8603 10.8603 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 0.0000 0.0000 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 0.4515 0.2723 ( 5771 PWs) bands (ev): -21.4598 -21.4598 -21.3967 -21.3967 -21.0372 -21.0372 -21.0187 -21.0187 -18.8185 -18.8185 -18.8162 -18.8162 -18.6129 -18.6129 -18.6036 -18.6036 -10.3781 -10.3781 -10.3731 -10.3731 -8.6320 -8.6320 -8.6207 -8.6207 -6.3516 -6.3516 -6.3304 -6.3304 -5.3869 -5.3869 -5.3017 -5.3017 -4.9184 -4.9184 -4.8737 -4.8737 -4.4933 -4.4933 -4.3096 -4.3096 -3.8148 -3.8148 -3.7288 -3.7288 -3.4778 -3.4778 -3.3989 -3.3989 -1.7760 -1.7760 -1.7115 -1.7115 -1.0407 -1.0407 -0.7666 -0.7666 -0.7045 -0.7045 -0.6564 -0.6564 -0.5576 -0.5576 -0.5190 -0.5190 0.9446 0.9446 0.9552 0.9552 4.7637 4.7637 4.8751 4.8751 7.9838 7.9838 8.0244 8.0244 9.0464 9.0464 9.8943 9.8943 11.0538 11.0538 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 0.0000 0.0000 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 0.4515-0.7088 ( 5766 PWs) bands (ev): -21.4281 -21.4281 -21.4103 -21.4103 -21.0727 -21.0727 -21.0031 -21.0031 -18.8295 -18.8295 -18.8268 -18.8268 -18.6012 -18.6012 -18.5925 -18.5925 -10.3976 -10.3976 -10.3500 -10.3500 -8.6499 -8.6499 -8.6150 -8.6150 -6.3338 -6.3338 -6.3185 -6.3185 -5.4230 -5.4230 -5.2252 -5.2252 -5.0784 -5.0784 -4.7827 -4.7827 -4.4706 -4.4706 -4.3449 -4.3449 -3.8149 -3.8149 -3.7679 -3.7679 -3.4352 -3.4352 -3.3504 -3.3504 -1.8036 -1.8036 -1.7057 -1.7057 -0.9460 -0.9460 -0.7784 -0.7784 -0.7172 -0.7172 -0.6794 -0.6794 -0.5831 -0.5831 -0.5376 -0.5376 0.9091 0.9091 0.9896 0.9896 4.7212 4.7212 4.8439 4.8439 7.9699 7.9699 8.1081 8.1081 9.3729 9.3729 9.8132 9.8132 10.9116 10.9116 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 0.0000 0.0000 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 0.4515-0.4635 ( 5778 PWs) bands (ev): -21.4302 -21.4302 -21.3966 -21.3966 -21.0941 -21.0941 -20.9986 -20.9986 -18.8289 -18.8289 -18.8259 -18.8259 -18.6054 -18.6054 -18.5822 -18.5822 -10.4111 -10.4111 -10.3308 -10.3308 -8.6716 -8.6716 -8.6035 -8.6035 -6.3151 -6.3151 -6.2924 -6.2924 -5.4722 -5.4722 -5.2686 -5.2686 -4.9939 -4.9939 -4.8499 -4.8499 -4.4523 -4.4523 -4.3149 -4.3149 -3.8978 -3.8978 -3.6906 -3.6906 -3.4866 -3.4866 -3.2629 -3.2629 -1.8081 -1.8081 -1.6758 -1.6758 -1.0195 -1.0195 -0.8900 -0.8900 -0.6845 -0.6845 -0.6455 -0.6455 -0.6040 -0.6040 -0.5198 -0.5198 0.8814 0.8814 1.0144 1.0144 4.6250 4.6250 4.9548 4.9548 7.9490 7.9490 8.1817 8.1817 9.1663 9.1663 10.1040 10.1040 10.5931 10.5931 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 0.0000 0.0000 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 0.0000 0.0000 ( 5736 PWs) bands (ev): -21.6305 -21.6305 -21.6305 -21.6305 -20.8060 -20.8060 -20.8060 -20.8060 -18.9662 -18.9662 -18.9662 -18.9662 -18.3689 -18.3689 -18.3689 -18.3689 -11.0067 -11.0067 -11.0067 -11.0067 -8.6007 -8.6007 -8.6007 -8.6007 -5.9636 -5.9636 -5.9636 -5.9636 -5.2392 -5.2392 -5.2392 -5.2392 -4.9529 -4.9529 -4.9529 -4.9529 -4.1741 -4.1741 -4.1741 -4.1741 -3.3095 -3.3095 -3.3095 -3.3095 -2.7783 -2.7783 -2.7783 -2.7783 -2.5008 -2.5008 -2.5008 -2.5008 -1.1777 -1.1777 -1.1777 -1.1777 -0.6177 -0.6177 -0.6177 -0.6177 -0.4194 -0.4194 -0.4194 -0.4194 0.5775 0.5775 0.5775 0.5775 4.6352 4.6352 4.6352 4.6352 8.2547 8.2547 8.2547 8.2547 9.2049 9.2049 9.2049 9.2049 11.4337 11.4338 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 0.0000 0.0000 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 0.0000 0.2453 ( 5736 PWs) bands (ev): -21.6235 -21.6235 -21.6235 -21.6235 -20.8129 -20.8129 -20.8129 -20.8129 -18.9742 -18.9742 -18.9742 -18.9742 -18.3627 -18.3627 -18.3627 -18.3627 -11.0055 -11.0055 -11.0054 -11.0054 -8.6062 -8.6062 -8.6060 -8.6060 -5.9034 -5.9034 -5.9033 -5.9033 -5.3064 -5.3064 -5.3060 -5.3060 -4.9008 -4.9008 -4.9002 -4.9002 -4.2688 -4.2688 -4.2674 -4.2674 -3.3170 -3.3170 -3.3150 -3.3150 -2.7297 -2.7297 -2.7269 -2.7269 -2.5069 -2.5069 -2.5050 -2.5050 -1.0888 -1.0888 -1.0883 -1.0883 -0.6230 -0.6230 -0.6206 -0.6206 -0.4686 -0.4686 -0.4646 -0.4646 0.6036 0.6036 0.6038 0.6038 4.5600 4.5600 4.5601 4.5601 8.2739 8.2739 8.2742 8.2742 9.3839 9.3839 9.3840 9.3840 11.1064 11.1067 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 0.0000 0.0000 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 0.0000 0.4905 ( 5754 PWs) bands (ev): -21.6118 -21.6118 -21.6118 -21.6118 -20.8242 -20.8242 -20.8242 -20.8242 -18.9872 -18.9872 -18.9872 -18.9872 -18.3526 -18.3526 -18.3526 -18.3526 -11.0035 -11.0035 -11.0034 -11.0034 -8.6148 -8.6148 -8.6145 -8.6145 -5.7703 -5.7703 -5.7696 -5.7696 -5.4235 -5.4235 -5.4230 -5.4230 -4.8320 -4.8320 -4.8314 -4.8314 -4.4350 -4.4350 -4.4330 -4.4330 -3.3191 -3.3191 -3.3163 -3.3163 -2.6434 -2.6434 -2.6404 -2.6404 -2.5120 -2.5120 -2.5084 -2.5084 -0.9226 -0.9226 -0.9218 -0.9218 -0.7026 -0.7026 -0.6984 -0.6984 -0.5100 -0.5100 -0.5036 -0.5036 0.6447 0.6447 0.6454 0.6454 4.4392 4.4392 4.4394 4.4394 8.3159 8.3159 8.3162 8.3162 9.8080 9.8080 9.8085 9.8085 10.5835 10.5837 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 0.0000 0.0000 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 0.2258-0.1091 ( 5762 PWs) bands (ev): -21.5677 -21.5677 -21.5677 -21.5677 -20.8776 -20.8776 -20.8776 -20.8776 -18.9292 -18.9292 -18.9292 -18.9292 -18.4391 -18.4391 -18.4391 -18.4391 -10.7960 -10.7960 -10.7960 -10.7960 -8.5754 -8.5754 -8.5753 -8.5753 -6.0448 -6.0448 -6.0446 -6.0446 -5.4505 -5.4505 -5.4505 -5.4505 -4.8542 -4.8542 -4.8535 -4.8535 -4.2267 -4.2267 -4.2263 -4.2263 -3.4520 -3.4520 -3.4518 -3.4518 -3.2275 -3.2275 -3.2271 -3.2271 -2.0466 -2.0466 -2.0447 -2.0447 -1.1158 -1.1158 -1.1156 -1.1156 -0.5892 -0.5892 -0.5869 -0.5869 -0.4676 -0.4676 -0.4659 -0.4659 0.6702 0.6702 0.6708 0.6708 4.7078 4.7078 4.7079 4.7079 8.1616 8.1616 8.1623 8.1623 9.3728 9.3728 9.3730 9.3730 11.3855 11.3858 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 0.0000 0.0000 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 0.2258 0.1361 ( 5768 PWs) bands (ev): -21.5690 -21.5690 -21.5690 -21.5690 -20.8744 -20.8744 -20.8744 -20.8744 -18.9301 -18.9301 -18.9301 -18.9301 -18.4408 -18.4408 -18.4408 -18.4408 -10.7975 -10.7975 -10.7975 -10.7975 -8.5722 -8.5722 -8.5722 -8.5722 -6.0959 -6.0959 -6.0955 -6.0955 -5.2769 -5.2769 -5.2767 -5.2767 -4.9741 -4.9741 -4.9741 -4.9741 -4.2497 -4.2497 -4.2479 -4.2479 -3.4705 -3.4705 -3.4695 -3.4695 -3.2152 -3.2152 -3.2131 -3.2131 -2.0433 -2.0433 -2.0431 -2.0431 -1.0937 -1.0937 -1.0930 -1.0930 -0.5900 -0.5900 -0.5860 -0.5860 -0.4560 -0.4560 -0.4511 -0.4511 0.6778 0.6778 0.6784 0.6784 4.7069 4.7069 4.7071 4.7071 8.1533 8.1533 8.1539 8.1539 9.3685 9.3685 9.3686 9.3686 11.1923 11.1926 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 0.0000 0.0000 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 0.2258 0.3814 ( 5764 PWs) bands (ev): -21.5585 -21.5585 -21.5585 -21.5585 -20.8842 -20.8842 -20.8841 -20.8841 -18.9434 -18.9434 -18.9434 -18.9434 -18.4307 -18.4307 -18.4307 -18.4307 -10.7956 -10.7956 -10.7955 -10.7955 -8.5797 -8.5797 -8.5796 -8.5796 -6.0646 -6.0646 -6.0640 -6.0640 -5.2393 -5.2393 -5.2391 -5.2391 -4.9536 -4.9536 -4.9534 -4.9534 -4.4147 -4.4147 -4.4124 -4.4124 -3.4576 -3.4576 -3.4556 -3.4556 -3.1916 -3.1916 -3.1884 -3.1884 -2.0205 -2.0205 -2.0191 -2.0191 -0.9405 -0.9405 -0.9399 -0.9399 -0.6568 -0.6568 -0.6524 -0.6524 -0.4791 -0.4791 -0.4731 -0.4731 0.7041 0.7041 0.7042 0.7042 4.6057 4.6057 4.6059 4.6059 8.1782 8.1782 8.1785 8.1785 9.7633 9.7633 9.7637 9.7637 10.6917 10.6920 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 0.0000 0.0000 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 0.2258-0.5997 ( 5746 PWs) bands (ev): -21.5504 -21.5504 -21.5503 -21.5503 -20.8935 -20.8935 -20.8935 -20.8935 -18.9507 -18.9507 -18.9507 -18.9507 -18.4228 -18.4228 -18.4228 -18.4228 -10.7929 -10.7929 -10.7929 -10.7929 -8.5874 -8.5874 -8.5871 -8.5871 -5.9918 -5.9918 -5.9910 -5.9910 -5.4040 -5.4040 -5.4034 -5.4034 -4.7536 -4.7536 -4.7528 -4.7528 -4.5613 -4.5613 -4.5597 -4.5597 -3.3963 -3.3963 -3.3944 -3.3944 -3.2113 -3.2113 -3.2083 -3.2083 -2.0048 -2.0048 -2.0024 -2.0024 -0.8479 -0.8479 -0.8467 -0.8467 -0.7185 -0.7185 -0.7152 -0.7152 -0.5106 -0.5106 -0.5046 -0.5046 0.7116 0.7116 0.7120 0.7120 4.5438 4.5438 4.5441 4.5441 8.2194 8.2194 8.2196 8.2196 10.1742 10.1742 10.1747 10.1747 10.4546 10.4553 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 0.0000 0.0000 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 0.2258-0.3544 ( 5738 PWs) bands (ev): -21.5562 -21.5562 -21.5562 -21.5562 -20.8894 -20.8894 -20.8894 -20.8894 -18.9419 -18.9419 -18.9419 -18.9419 -18.4280 -18.4280 -18.4280 -18.4280 -10.7931 -10.7931 -10.7931 -10.7931 -8.5847 -8.5847 -8.5844 -8.5844 -5.9713 -5.9713 -5.9710 -5.9710 -5.5167 -5.5167 -5.5163 -5.5163 -4.7652 -4.7652 -4.7639 -4.7639 -4.3962 -4.3962 -4.3956 -4.3956 -3.3705 -3.3705 -3.3700 -3.3700 -3.2624 -3.2624 -3.2612 -3.2612 -2.0279 -2.0279 -2.0251 -2.0251 -0.9706 -0.9706 -0.9697 -0.9697 -0.6483 -0.6483 -0.6466 -0.6466 -0.5071 -0.5071 -0.5030 -0.5030 0.6912 0.6912 0.6917 0.6917 4.6070 4.6070 4.6072 4.6072 8.2021 8.2021 8.2026 8.2026 9.6988 9.6988 9.6990 9.6990 11.1504 11.1515 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 0.0000 0.0000 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 0.4515-0.2183 ( 5760 PWs) bands (ev): -21.4191 -21.4191 -21.4191 -21.4191 -21.0418 -21.0418 -21.0418 -21.0418 -18.8166 -18.8166 -18.8166 -18.8166 -18.6029 -18.6029 -18.6029 -18.6029 -10.3716 -10.3716 -10.3716 -10.3716 -8.6346 -8.6346 -8.6345 -8.6345 -6.3064 -6.3064 -6.3062 -6.3062 -5.4792 -5.4792 -5.4792 -5.4792 -4.8137 -4.8137 -4.8131 -4.8131 -4.3384 -4.3384 -4.3378 -4.3378 -3.8040 -3.8040 -3.8039 -3.8039 -3.3834 -3.3834 -3.3834 -3.3834 -1.7475 -1.7475 -1.7466 -1.7466 -0.9511 -0.9511 -0.9509 -0.9509 -0.7216 -0.7216 -0.7204 -0.7204 -0.5659 -0.5659 -0.5649 -0.5649 0.9462 0.9462 0.9466 0.9466 4.8307 4.8307 4.8307 4.8307 8.0222 8.0222 8.0225 8.0225 9.6186 9.6186 9.6186 9.6186 10.9908 10.9912 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 0.0000 0.0000 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 0.4515 0.0270 ( 5774 PWs) bands (ev): -21.4276 -21.4276 -21.4276 -21.4276 -21.0310 -21.0310 -21.0310 -21.0310 -18.8102 -18.8102 -18.8102 -18.8102 -18.6121 -18.6121 -18.6121 -18.6121 -10.3748 -10.3748 -10.3748 -10.3748 -8.6287 -8.6287 -8.6286 -8.6286 -6.3307 -6.3307 -6.3300 -6.3300 -5.3879 -5.3879 -5.3877 -5.3877 -4.9108 -4.9108 -4.9107 -4.9107 -4.3294 -4.3294 -4.3272 -4.3272 -3.7632 -3.7632 -3.7607 -3.7607 -3.4320 -3.4320 -3.4311 -3.4311 -1.7370 -1.7370 -1.7369 -1.7369 -0.9997 -0.9997 -0.9983 -0.9983 -0.6595 -0.6595 -0.6559 -0.6559 -0.5530 -0.5530 -0.5476 -0.5476 0.9424 0.9424 0.9434 0.9434 4.8543 4.8543 4.8546 4.8546 7.9979 7.9979 7.9987 7.9987 9.5464 9.5464 9.5468 9.5468 11.1723 11.1728 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 0.0000 0.0000 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 0.4515 0.2723 ( 5784 PWs) bands (ev): -21.4270 -21.4270 -21.4270 -21.4270 -21.0292 -21.0292 -21.0292 -21.0292 -18.8177 -18.8177 -18.8177 -18.8177 -18.6085 -18.6085 -18.6085 -18.6085 -10.3758 -10.3758 -10.3758 -10.3758 -8.6282 -8.6282 -8.6282 -8.6282 -6.3505 -6.3505 -6.3496 -6.3496 -5.1781 -5.1781 -5.1780 -5.1780 -5.0896 -5.0896 -5.0890 -5.0890 -4.3726 -4.3726 -4.3702 -4.3702 -3.7066 -3.7066 -3.7042 -3.7042 -3.5023 -3.5023 -3.5015 -3.5015 -1.7261 -1.7261 -1.7253 -1.7253 -0.8994 -0.8994 -0.8976 -0.8976 -0.7038 -0.7038 -0.7013 -0.7013 -0.5340 -0.5340 -0.5286 -0.5286 0.9435 0.9435 0.9445 0.9445 4.8306 4.8306 4.8310 4.8310 7.9769 7.9769 7.9777 7.9777 9.7718 9.7718 9.7725 9.7725 10.7128 10.7132 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 0.0000 0.0000 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 0.4515-0.7088 ( 5764 PWs) bands (ev): -21.4182 -21.4182 -21.4182 -21.4182 -21.0386 -21.0386 -21.0386 -21.0386 -18.8292 -18.8292 -18.8292 -18.8292 -18.5967 -18.5967 -18.5967 -18.5967 -10.3732 -10.3732 -10.3731 -10.3731 -8.6340 -8.6340 -8.6339 -8.6339 -6.3379 -6.3379 -6.3370 -6.3370 -5.2879 -5.2879 -5.2874 -5.2874 -4.9084 -4.9084 -4.9080 -4.9080 -4.4910 -4.4910 -4.4888 -4.4888 -3.7043 -3.7043 -3.7015 -3.7015 -3.4668 -3.4668 -3.4657 -3.4657 -1.7179 -1.7179 -1.7166 -1.7166 -0.8169 -0.8169 -0.8139 -0.8139 -0.7585 -0.7585 -0.7570 -0.7570 -0.5619 -0.5619 -0.5561 -0.5561 0.9468 0.9468 0.9475 0.9475 4.7883 4.7883 4.7887 4.7887 8.0075 8.0075 8.0081 8.0081 9.9655 9.9655 9.9665 9.9665 10.6653 10.6660 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 0.0000 0.0000 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 0.4515-0.4635 ( 5754 PWs) bands (ev): -21.4131 -21.4131 -21.4131 -21.4131 -21.0467 -21.0467 -21.0467 -21.0467 -18.8283 -18.8283 -18.8283 -18.8283 -18.5934 -18.5934 -18.5934 -18.5934 -10.3706 -10.3706 -10.3705 -10.3705 -8.6378 -8.6378 -8.6378 -8.6378 -6.3120 -6.3120 -6.3115 -6.3115 -5.4319 -5.4319 -5.4315 -5.4315 -4.7626 -4.7626 -4.7617 -4.7617 -4.4931 -4.4931 -4.4919 -4.4919 -3.7509 -3.7509 -3.7483 -3.7483 -3.4016 -3.4016 -3.4005 -3.4005 -1.7331 -1.7331 -1.7318 -1.7318 -0.8394 -0.8394 -0.8372 -0.8372 -0.7761 -0.7761 -0.7753 -0.7753 -0.5824 -0.5824 -0.5783 -0.5783 0.9484 0.9484 0.9487 0.9487 4.7883 4.7883 4.7886 4.7886 8.0382 8.0382 8.0383 8.0383 9.8000 9.8000 9.8005 9.8005 11.0141 11.0142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4164 ev ! total energy = -313.64774366 Ry Harris-Foulkes estimate = -313.64774367 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -183.24158732 Ry hartree contribution = 120.70983107 Ry xc contribution = -81.10236171 Ry ewald contribution = -170.01362571 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file HCO2.save init_run : 3.09s CPU 3.27s WALL ( 1 calls) electrons : 149.15s CPU 152.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.84s CPU 2.97s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 131.42s CPU 134.62s WALL ( 16 calls) sum_band : 17.23s CPU 17.43s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 0.30s CPU 0.30s WALL ( 17 calls) mix_rho : 0.06s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.38s WALL ( 1287 calls) cegterg : 128.94s CPU 130.47s WALL ( 624 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.76s WALL ( 624 calls) addusdens : 0.26s CPU 0.26s WALL ( 16 calls) Called by *egterg: h_psi : 81.88s CPU 83.08s WALL ( 2466 calls) s_psi : 4.63s CPU 4.58s WALL ( 2466 calls) g_psi : 0.17s CPU 0.19s WALL ( 1803 calls) cdiaghg : 29.39s CPU 29.83s WALL ( 2427 calls) cegterg:over : 5.52s CPU 5.49s WALL ( 1803 calls) cegterg:upda : 4.07s CPU 4.03s WALL ( 1803 calls) cegterg:last : 1.66s CPU 1.62s WALL ( 656 calls) cdiaghg:chol : 1.78s CPU 1.78s WALL ( 2427 calls) cdiaghg:inve : 1.18s CPU 1.24s WALL ( 2427 calls) cdiaghg:para : 2.34s CPU 2.27s WALL ( 4854 calls) Called by h_psi: h_psi:vloc : 72.34s CPU 73.34s WALL ( 2466 calls) h_psi:vnl : 9.16s CPU 9.37s WALL ( 2466 calls) add_vuspsi : 4.12s CPU 4.14s WALL ( 2466 calls) General routines calbec : 6.82s CPU 7.02s WALL ( 3090 calls) fft : 0.22s CPU 0.18s WALL ( 511 calls) ffts : 0.03s CPU 0.04s WALL ( 132 calls) fftw : 79.83s CPU 81.18s WALL ( 682268 calls) interpolate : 0.08s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 25.29s CPU 25.95s WALL ( 682911 calls) PWSCF : 2m36.12s CPU 2m41.56s WALL This run was terminated on: 16:59: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=