Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 149 149 39 13711 13711 1885 Max 150 150 40 13718 13718 1892 Sum 5393 5393 1437 493745 493745 67999 bravais-lattice index = 14 lattice parameter (alat) = 8.2959 a.u. unit-cell volume = 3496.3640 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.295897 celldm(2)= 2.391800 celldm(3)= 2.560364 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.391800 0.000000 ) a(3) = ( 0.000000 0.000000 2.560364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.418095 -0.000000 ) b(3) = ( 0.000000 0.000000 0.390569 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1301898), wk = 0.0444444 k( 3) = ( 0.0000000 0.1393651 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1393651 0.1301898), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1301898), wk = 0.0888889 k( 7) = ( 0.2000000 0.1393651 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1393651 0.1301898), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1301898), wk = 0.0888889 k( 11) = ( 0.4000000 0.1393651 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1393651 0.1301898), wk = 0.0888889 k( 13) = ( 0.0000000 0.1393651 -0.1301898), wk = 0.0444444 k( 14) = ( -0.2000000 0.1393651 -0.1301898), wk = 0.0888889 k( 15) = ( -0.4000000 0.1393651 -0.1301898), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 493745 G-vectors FFT dimensions: ( 54, 135, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.85 Mb ( 3452, 168) NL pseudopotentials 19.38 Mb ( 1726, 736) Each V/rho on FFT grid 0.44 Mb ( 29160) Each G-vector array 0.10 Mb ( 13718) G-vector shells 0.05 Mb ( 6872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 35.40 Mb ( 3452, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 3.77 Mb ( 736, 2, 168) Arrays for rho mixing 3.56 Mb ( 29160, 8) Initial potential from superposition of free atoms starting charge 139.93612, renormalised to 140.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 30.2 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 6.9 total cpu time spent up to now is 192.3 secs total energy = -797.76543292 Ry Harris-Foulkes estimate = -797.96949673 Ry estimated scf accuracy < 0.42823357 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 7.4 total cpu time spent up to now is 284.8 secs total energy = -797.77562960 Ry Harris-Foulkes estimate = -797.99096676 Ry estimated scf accuracy < 0.42210924 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 5.3 total cpu time spent up to now is 353.3 secs total energy = -797.86105880 Ry Harris-Foulkes estimate = -797.92472577 Ry estimated scf accuracy < 0.16725900 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 415.7 secs total energy = -797.89628260 Ry Harris-Foulkes estimate = -797.90140584 Ry estimated scf accuracy < 0.01475189 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 9.6 total cpu time spent up to now is 501.9 secs total energy = -797.89870569 Ry Harris-Foulkes estimate = -797.90034264 Ry estimated scf accuracy < 0.00479899 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 9.8 total cpu time spent up to now is 575.2 secs total energy = -797.89931957 Ry Harris-Foulkes estimate = -797.90021570 Ry estimated scf accuracy < 0.00384484 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 2.1 total cpu time spent up to now is 626.5 secs total energy = -797.89965792 Ry Harris-Foulkes estimate = -797.89973914 Ry estimated scf accuracy < 0.00016134 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.15E-07, avg # of iterations = 6.9 total cpu time spent up to now is 713.0 secs total energy = -797.89972369 Ry Harris-Foulkes estimate = -797.89985942 Ry estimated scf accuracy < 0.00057054 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.7 total cpu time spent up to now is 773.6 secs total energy = -797.89978818 Ry Harris-Foulkes estimate = -797.89980067 Ry estimated scf accuracy < 0.00004204 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 3.2 total cpu time spent up to now is 830.0 secs total energy = -797.89979147 Ry Harris-Foulkes estimate = -797.89979380 Ry estimated scf accuracy < 0.00000499 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 5.0 total cpu time spent up to now is 913.7 secs total energy = -797.89979402 Ry Harris-Foulkes estimate = -797.89979445 Ry estimated scf accuracy < 0.00000117 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 3.7 total cpu time spent up to now is 972.1 secs total energy = -797.89979414 Ry Harris-Foulkes estimate = -797.89979432 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 3.5 total cpu time spent up to now is 1029.5 secs total energy = -797.89979422 Ry Harris-Foulkes estimate = -797.89979423 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1121.8 secs total energy = -797.89979425 Ry Harris-Foulkes estimate = -797.89979425 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1173.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 61719 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4642 -34.4642 -34.4642 -34.4642 -34.4629 -34.4629 -34.4629 -34.4629 -33.9734 -33.9734 -33.9733 -33.9733 -33.9649 -33.9649 -33.9649 -33.9649 -15.7377 -15.7377 -15.7368 -15.7368 -15.7316 -15.7316 -15.7314 -15.7314 -15.3729 -15.3729 -15.3703 -15.3703 -15.3703 -15.3703 -15.3693 -15.3693 -15.3600 -15.3600 -15.3484 -15.3484 -15.3444 -15.3444 -15.3369 -15.3369 -15.2987 -15.2987 -15.2861 -15.2861 -15.2730 -15.2730 -15.2653 -15.2653 -14.9402 -14.9402 -14.9380 -14.9380 -14.9234 -14.9234 -14.9230 -14.9230 -14.9074 -14.9074 -14.9073 -14.9073 -14.8668 -14.8668 -14.8649 -14.8649 -3.4763 -3.4763 -3.2425 -3.2425 -2.3642 -2.3642 -2.3020 -2.3020 -2.2606 -2.2606 -2.1668 -2.1668 -0.1096 -0.1096 0.0521 0.0521 0.1833 0.1833 0.4372 0.4372 1.5967 1.5967 1.8141 1.8141 3.1238 3.1238 3.2091 3.2091 3.2856 3.2856 3.4611 3.4611 3.9981 3.9981 4.2717 4.2717 4.2996 4.2996 4.5840 4.5840 4.7208 4.7208 4.7564 4.7564 4.7601 4.7601 5.0891 5.0891 5.2386 5.2386 5.2757 5.2757 5.2770 5.2770 5.3111 5.3111 5.7557 5.7557 6.1298 6.1298 6.7792 6.7792 6.8257 6.8257 7.0977 7.0977 7.1595 7.1595 7.2410 7.2410 7.3179 7.3179 7.5289 7.5289 7.5755 7.5755 7.6501 7.6501 7.6987 7.6987 7.7263 7.7263 8.0679 8.0679 8.4422 8.4422 8.4822 8.4822 8.7182 8.7182 8.7451 8.7451 8.8046 8.8046 8.8482 8.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0149 0.0149 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1302 ( 61756 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4642 -34.4642 -34.4642 -34.4642 -34.4629 -34.4629 -34.4629 -34.4629 -33.9734 -33.9734 -33.9733 -33.9733 -33.9649 -33.9649 -33.9649 -33.9649 -15.7375 -15.7375 -15.7370 -15.7370 -15.7315 -15.7315 -15.7314 -15.7314 -15.3720 -15.3720 -15.3708 -15.3708 -15.3703 -15.3703 -15.3697 -15.3697 -15.3575 -15.3575 -15.3519 -15.3519 -15.3424 -15.3424 -15.3391 -15.3391 -15.2950 -15.2950 -15.2890 -15.2890 -15.2708 -15.2708 -15.2670 -15.2670 -14.9396 -14.9396 -14.9385 -14.9385 -14.9233 -14.9233 -14.9231 -14.9231 -14.9074 -14.9074 -14.9073 -14.9073 -14.8664 -14.8664 -14.8654 -14.8654 -3.4242 -3.4242 -3.3083 -3.3083 -2.3247 -2.3247 -2.2915 -2.2915 -2.2584 -2.2584 -2.2152 -2.2152 -0.0634 -0.0634 0.0277 0.0277 0.2660 0.2660 0.3868 0.3868 1.5977 1.5977 1.7111 1.7111 3.0270 3.0270 3.0889 3.0889 3.3740 3.3740 3.6335 3.6335 3.9687 3.9687 4.1356 4.1356 4.5481 4.5481 4.6298 4.6298 4.7277 4.7277 4.7454 4.7454 5.0761 5.0761 5.1031 5.1031 5.1638 5.1638 5.3029 5.3029 5.3182 5.3182 5.4076 5.4076 5.5364 5.5364 5.7150 5.7150 6.8620 6.8620 6.9232 6.9232 6.9495 6.9495 6.9809 6.9809 7.0796 7.0796 7.1607 7.1607 7.3544 7.3544 7.4040 7.4040 7.8686 7.8686 7.9553 7.9553 8.0939 8.0939 8.1727 8.1727 8.4686 8.4686 8.5199 8.5199 8.6151 8.6151 8.6592 8.6592 8.8852 8.8852 9.1273 9.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1394-0.0000 ( 61768 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4642 -34.4642 -34.4642 -34.4642 -34.4630 -34.4630 -34.4629 -34.4629 -33.9734 -33.9734 -33.9733 -33.9733 -33.9649 -33.9649 -33.9649 -33.9649 -15.7376 -15.7376 -15.7372 -15.7372 -15.7314 -15.7314 -15.7313 -15.7313 -15.3719 -15.3719 -15.3706 -15.3706 -15.3701 -15.3701 -15.3694 -15.3694 -15.3584 -15.3584 -15.3532 -15.3532 -15.3413 -15.3413 -15.3386 -15.3386 -15.2951 -15.2951 -15.2892 -15.2892 -15.2707 -15.2707 -15.2670 -15.2670 -14.9397 -14.9397 -14.9386 -14.9386 -14.9233 -14.9233 -14.9231 -14.9231 -14.9074 -14.9074 -14.9073 -14.9073 -14.8664 -14.8664 -14.8654 -14.8654 -3.3431 -3.3431 -3.1215 -3.1215 -2.9521 -2.9521 -2.7676 -2.7676 -1.5459 -1.5459 -1.5218 -1.5218 -0.7084 -0.7084 -0.6550 -0.6550 0.7240 0.7240 0.8624 0.8624 1.4649 1.4649 1.8182 1.8182 2.7794 2.7794 2.9752 2.9752 3.3591 3.3591 3.4997 3.4997 3.9761 3.9761 4.3171 4.3171 4.6845 4.6845 4.7588 4.7588 4.8064 4.8064 4.8352 4.8352 4.8926 4.8926 4.9753 4.9753 5.0183 5.0183 5.3520 5.3520 5.6011 5.6011 5.6113 5.6113 5.7353 5.7353 6.0061 6.0061 6.2001 6.2001 6.3403 6.3403 6.9809 6.9809 7.0483 7.0483 7.1625 7.1625 7.3688 7.3688 7.6136 7.6136 7.6683 7.6683 7.7499 7.7499 7.8505 7.8505 7.8600 7.8600 7.9984 7.9984 8.5202 8.5202 8.5537 8.5537 8.5938 8.5938 8.6060 8.6060 8.9345 8.9345 9.1050 9.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1394 0.1302 ( 61749 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4642 -34.4642 -34.4642 -34.4642 -34.4630 -34.4630 -34.4629 -34.4629 -33.9734 -33.9734 -33.9733 -33.9733 -33.9649 -33.9649 -33.9649 -33.9649 -15.7375 -15.7375 -15.7373 -15.7373 -15.7314 -15.7314 -15.7313 -15.7313 -15.3715 -15.3715 -15.3709 -15.3709 -15.3701 -15.3701 -15.3697 -15.3697 -15.3561 -15.3561 -15.3531 -15.3531 -15.3425 -15.3425 -15.3408 -15.3408 -15.2926 -15.2926 -15.2896 -15.2896 -15.2703 -15.2703 -15.2683 -15.2683 -14.9394 -14.9394 -14.9388 -14.9388 -14.9233 -14.9233 -14.9232 -14.9232 -14.9074 -14.9074 -14.9073 -14.9073 -14.8662 -14.8662 -14.8657 -14.8657 -3.2932 -3.2932 -3.1831 -3.1831 -2.9093 -2.9093 -2.8171 -2.8171 -1.5322 -1.5322 -1.5192 -1.5192 -0.6819 -0.6819 -0.6561 -0.6561 0.7492 0.7492 0.8227 0.8227 1.5332 1.5332 1.7062 1.7062 2.7539 2.7539 2.8800 2.8800 3.3399 3.3399 3.5384 3.5384 4.2502 4.2502 4.4010 4.4010 4.6230 4.6230 4.7685 4.7685 4.7922 4.7922 4.9085 4.9085 4.9365 4.9365 4.9498 4.9498 5.1656 5.1656 5.3406 5.3406 5.4030 5.4030 5.6222 5.6222 5.6445 5.6445 5.7111 5.7111 6.2502 6.2502 6.3209 6.3209 6.9754 6.9754 7.1115 7.1115 7.1863 7.1863 7.3193 7.3193 7.5673 7.5673 7.6282 7.6282 7.8131 7.8131 7.9226 7.9226 7.9557 7.9557 8.0173 8.0173 8.3691 8.3691 8.4661 8.4661 8.4833 8.4833 8.7835 8.7835 8.8341 8.8341 8.9424 8.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 61729 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4639 -34.4639 -34.4638 -34.4638 -34.4626 -34.4626 -34.4625 -34.4625 -33.9730 -33.9730 -33.9729 -33.9729 -33.9645 -33.9645 -33.9645 -33.9645 -15.7402 -15.7402 -15.7394 -15.7394 -15.7346 -15.7346 -15.7344 -15.7344 -15.3781 -15.3781 -15.3763 -15.3763 -15.3758 -15.3758 -15.3754 -15.3754 -15.3584 -15.3584 -15.3489 -15.3489 -15.3428 -15.3428 -15.3366 -15.3366 -15.2994 -15.2994 -15.2901 -15.2901 -15.2761 -15.2761 -15.2696 -15.2696 -14.9424 -14.9424 -14.9411 -14.9411 -14.9297 -14.9297 -14.9290 -14.9290 -14.9110 -14.9110 -14.9108 -14.9108 -14.8671 -14.8671 -14.8654 -14.8654 -3.3324 -3.3324 -3.1357 -3.1357 -2.2653 -2.2653 -2.2215 -2.2215 -2.1876 -2.1876 -2.1028 -2.1028 0.0088 0.0088 0.1533 0.1533 0.2667 0.2667 0.4785 0.4785 1.7835 1.7835 1.9827 1.9827 3.2317 3.2317 3.2577 3.2577 3.2780 3.2780 3.5621 3.5621 3.7530 3.7530 3.7763 3.7763 3.9515 3.9515 4.3487 4.3487 4.3634 4.3634 4.3999 4.3999 4.5929 4.5929 4.6254 4.6254 4.6894 4.6894 4.8690 4.8690 4.9660 4.9660 5.4647 5.4647 5.8521 5.8521 5.9136 5.9136 5.9628 5.9628 6.2102 6.2102 6.4133 6.4133 6.5649 6.5649 6.9837 6.9837 7.3264 7.3264 7.4616 7.4616 7.6603 7.6603 7.8315 7.8315 7.8487 7.8487 8.2787 8.2787 8.2830 8.2830 8.3268 8.3268 8.5490 8.5490 8.8610 8.8610 8.9369 8.9369 9.0811 9.0811 9.0853 9.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1302 ( 61748 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4639 -34.4639 -34.4638 -34.4638 -34.4626 -34.4626 -34.4625 -34.4625 -33.9730 -33.9730 -33.9729 -33.9729 -33.9645 -33.9645 -33.9645 -33.9645 -15.7400 -15.7400 -15.7396 -15.7396 -15.7346 -15.7346 -15.7345 -15.7345 -15.3778 -15.3778 -15.3767 -15.3767 -15.3759 -15.3759 -15.3752 -15.3752 -15.3563 -15.3563 -15.3516 -15.3516 -15.3415 -15.3415 -15.3382 -15.3382 -15.2970 -15.2970 -15.2916 -15.2916 -15.2755 -15.2755 -15.2702 -15.2702 -14.9421 -14.9421 -14.9413 -14.9413 -14.9301 -14.9301 -14.9285 -14.9285 -14.9112 -14.9112 -14.9107 -14.9107 -14.8667 -14.8667 -14.8658 -14.8658 -3.2878 -3.2878 -3.1900 -3.1900 -2.2356 -2.2356 -2.2146 -2.2146 -2.1831 -2.1831 -2.1407 -2.1407 0.0462 0.0462 0.1243 0.1243 0.3341 0.3341 0.4364 0.4364 1.7877 1.7877 1.8900 1.8900 3.1761 3.1761 3.1849 3.1849 3.3794 3.3794 3.5850 3.5850 3.7509 3.7509 3.8564 3.8564 4.0949 4.0949 4.2032 4.2032 4.4390 4.4390 4.4993 4.4993 4.5702 4.5702 4.5901 4.5901 4.6924 4.6924 4.8205 4.8205 5.1974 5.1974 5.4631 5.4631 5.5972 5.5972 5.6478 5.6478 6.0490 6.0490 6.2913 6.2913 6.3082 6.3082 6.4871 6.4871 6.8818 6.8818 7.0574 7.0574 7.5317 7.5317 7.7247 7.7247 8.0273 8.0273 8.1438 8.1438 8.2424 8.2424 8.2864 8.2864 8.5976 8.5976 8.6855 8.6855 8.9149 8.9149 8.9196 8.9196 9.2426 9.2426 9.3123 9.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1394-0.0000 ( 61736 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4639 -34.4639 -34.4638 -34.4638 -34.4626 -34.4626 -34.4626 -34.4626 -33.9730 -33.9730 -33.9729 -33.9729 -33.9645 -33.9645 -33.9645 -33.9645 -15.7402 -15.7402 -15.7397 -15.7397 -15.7345 -15.7345 -15.7343 -15.7343 -15.3782 -15.3782 -15.3766 -15.3766 -15.3756 -15.3756 -15.3748 -15.3748 -15.3566 -15.3566 -15.3521 -15.3521 -15.3412 -15.3412 -15.3382 -15.3382 -15.2968 -15.2968 -15.2915 -15.2915 -15.2750 -15.2750 -15.2708 -15.2708 -14.9421 -14.9421 -14.9414 -14.9414 -14.9297 -14.9297 -14.9290 -14.9290 -14.9110 -14.9110 -14.9109 -14.9109 -14.8667 -14.8667 -14.8658 -14.8658 -3.2065 -3.2065 -3.0215 -3.0215 -2.8336 -2.8336 -2.6817 -2.6817 -1.4821 -1.4821 -1.4581 -1.4581 -0.6365 -0.6365 -0.6017 -0.6017 0.8755 0.8755 0.9888 0.9888 1.6118 1.6118 1.9172 1.9172 2.9154 2.9154 3.1058 3.1058 3.4302 3.4302 3.5236 3.5236 3.7265 3.7265 3.8180 3.8180 4.0888 4.0888 4.1175 4.1175 4.3366 4.3366 4.3743 4.3743 4.8132 4.8132 4.9759 4.9759 5.0196 5.0196 5.0832 5.0832 5.2998 5.2998 5.4377 5.4377 5.5217 5.5217 5.6232 5.6232 5.7440 5.7440 5.8705 5.8705 6.7347 6.7347 6.7795 6.7795 6.8684 6.8684 7.0700 7.0700 7.5343 7.5343 7.5742 7.5742 7.7932 7.7932 7.9430 7.9430 8.0075 8.0075 8.0552 8.0552 8.3450 8.3450 8.5251 8.5251 8.8576 8.8576 8.8982 8.8982 9.0027 9.0027 9.0419 9.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2837 0.2837 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1394 0.1302 ( 61733 PWs) bands (ev): -39.2575 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5.0515 5.1597 5.1597 5.2974 5.2974 5.3587 5.3587 5.4022 5.4022 5.5764 5.5764 5.7011 5.7011 5.7912 5.7912 6.6327 6.6327 6.7305 6.7305 6.8683 6.8683 7.0095 7.0095 7.5899 7.5899 7.6678 7.6678 7.8455 7.8455 7.9254 7.9254 8.1325 8.1325 8.2738 8.2738 8.5036 8.5036 8.6202 8.6202 8.7103 8.7103 8.9393 8.9393 9.1455 9.1455 9.2395 9.2395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.3504 0.3504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 61672 PWs) bands (ev): -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -34.4633 -34.4633 -34.4632 -34.4632 -34.4620 -34.4620 -34.4620 -34.4620 -33.9722 -33.9722 -33.9722 -33.9722 -33.9638 -33.9638 -33.9638 -33.9638 -15.7443 -15.7443 -15.7440 -15.7440 -15.7401 -15.7401 -15.7400 -15.7400 -15.3879 -15.3879 -15.3870 -15.3870 -15.3845 -15.3845 -15.3841 -15.3841 -15.3533 -15.3533 -15.3497 -15.3497 -15.3395 -15.3395 -15.3369 -15.3369 -15.3001 -15.3001 -15.2970 -15.2970 -15.2811 -15.2811 -15.2782 -15.2782 -14.9478 -14.9478 -14.9476 -14.9476 -14.9404 -14.9404 -14.9397 -14.9397 -14.9136 -14.9136 -14.9134 -14.9134 -14.8663 -14.8663 -14.8657 -14.8657 -3.0506 -3.0506 -2.9694 -2.9694 -2.0786 -2.0786 -2.0751 -2.0751 -2.0651 -2.0651 -2.0110 -2.0110 0.2433 0.2433 0.3104 0.3104 0.4391 0.4391 0.5249 0.5249 2.1755 2.1755 2.2747 2.2747 2.6005 2.6005 2.6250 2.6250 3.5092 3.5092 3.5237 3.5237 3.5433 3.5433 3.5558 3.5558 3.7550 3.7550 3.7809 3.7809 3.9141 3.9141 4.0626 4.0626 4.3081 4.3081 4.3371 4.3371 4.4533 4.4533 4.7500 4.7500 5.1946 5.1946 5.2083 5.2083 5.3922 5.3922 5.4835 5.4835 5.5950 5.5950 5.7148 5.7148 5.9039 5.9039 6.0244 6.0244 6.1562 6.1562 6.2579 6.2579 7.4880 7.4880 7.5883 7.5883 7.8114 7.8114 8.0918 8.0918 8.4296 8.4296 8.5356 8.5356 8.5497 8.5497 8.6513 8.6513 8.6540 8.6540 8.6656 8.6656 9.1184 9.1184 9.3103 9.3103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1302 ( 61626 PWs) bands (ev): -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -34.4633 -34.4633 -34.4632 -34.4632 -34.4620 -34.4620 -34.4620 -34.4620 -33.9722 -33.9722 -33.9722 -33.9722 -33.9638 -33.9638 -33.9638 -33.9638 -15.7444 -15.7444 -15.7440 -15.7440 -15.7400 -15.7400 -15.7400 -15.7400 -15.3875 -15.3875 -15.3859 -15.3859 -15.3855 -15.3855 -15.3843 -15.3843 -15.3532 -15.3532 -15.3503 -15.3503 -15.3399 -15.3399 -15.3362 -15.3362 -15.3005 -15.3005 -15.2957 -15.2957 -15.2836 -15.2836 -15.2765 -15.2765 -14.9479 -14.9479 -14.9475 -14.9475 -14.9410 -14.9410 -14.9392 -14.9392 -14.9139 -14.9139 -14.9132 -14.9132 -14.8662 -14.8662 -14.8658 -14.8658 -3.0307 -3.0307 -2.9901 -2.9901 -2.0772 -2.0772 -2.0754 -2.0754 -2.0522 -2.0522 -2.0250 -2.0250 0.2540 0.2540 0.2870 0.2870 0.4630 0.4630 0.5062 0.5062 2.1653 2.1653 2.2168 2.2168 2.6883 2.6883 2.6899 2.6899 3.4706 3.4706 3.4760 3.4760 3.6038 3.6038 3.6534 3.6534 3.7006 3.7006 3.8716 3.8716 3.9511 3.9511 3.9558 3.9558 4.2555 4.2555 4.3600 4.3600 4.5518 4.5518 4.6601 4.6601 4.8975 4.8975 5.0650 5.0650 5.4588 5.4588 5.4664 5.4664 5.5674 5.5674 5.6967 5.6967 5.9011 5.9011 5.9409 5.9409 6.3396 6.3396 6.4695 6.4695 7.6086 7.6086 7.6169 7.6169 7.9056 7.9056 8.1292 8.1292 8.3578 8.3578 8.5124 8.5124 8.6478 8.6478 8.6652 8.6652 8.7802 8.7803 8.8753 8.8753 9.2239 9.2239 9.2418 9.2418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1394-0.0000 ( 61696 PWs) bands (ev): -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -34.4633 -34.4633 -34.4632 -34.4632 -34.4620 -34.4620 -34.4620 -34.4620 -33.9722 -33.9722 -33.9722 -33.9722 -33.9638 -33.9638 -33.9638 -33.9638 -15.7445 -15.7445 -15.7441 -15.7441 -15.7401 -15.7401 -15.7397 -15.7397 -15.3882 -15.3882 -15.3870 -15.3870 -15.3844 -15.3844 -15.3837 -15.3837 -15.3522 -15.3522 -15.3502 -15.3502 -15.3410 -15.3410 -15.3370 -15.3370 -15.3008 -15.3008 -15.2940 -15.2940 -15.2823 -15.2823 -15.2784 -15.2784 -14.9481 -14.9481 -14.9473 -14.9473 -14.9405 -14.9405 -14.9397 -14.9397 -14.9136 -14.9136 -14.9135 -14.9135 -14.8662 -14.8662 -14.8658 -14.8658 -2.9414 -2.9414 -2.8665 -2.8665 -2.6074 -2.6074 -2.5476 -2.5476 -1.3675 -1.3675 -1.3552 -1.3552 -0.5160 -0.5160 -0.5083 -0.5083 1.1661 1.1661 1.2102 1.2102 1.9447 1.9447 2.0758 2.0758 2.7324 2.7324 2.7607 2.7607 3.0748 3.0748 3.0952 3.0952 3.3990 3.3990 3.5346 3.5346 3.7571 3.7571 3.8407 3.8407 4.2585 4.2585 4.2833 4.2833 4.5110 4.5110 4.5223 4.5223 4.8201 4.8201 4.9580 4.9580 5.0921 5.0921 5.1390 5.1390 5.2397 5.2397 5.3694 5.3694 5.6027 5.6027 5.6597 5.6597 5.7898 5.7898 5.8229 5.8229 6.1704 6.1704 6.2954 6.2954 7.4746 7.4746 7.4925 7.4925 7.8768 7.8768 7.9142 7.9142 8.1289 8.1289 8.2759 8.2759 8.5545 8.5545 8.8211 8.8211 8.8233 8.8233 8.8698 8.8698 9.2966 9.2966 9.4104 9.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1394 0.1302 ( 61673 PWs) bands (ev): -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -34.4633 -34.4633 -34.4632 -34.4632 -34.4620 -34.4620 -34.4620 -34.4620 -33.9722 -33.9722 -33.9722 -33.9722 -33.9638 -33.9638 -33.9638 -33.9638 -15.7445 -15.7445 -15.7442 -15.7442 -15.7400 -15.7400 -15.7398 -15.7398 -15.3877 -15.3877 -15.3860 -15.3860 -15.3856 -15.3856 -15.3839 -15.3839 -15.3524 -15.3524 -15.3504 -15.3504 -15.3406 -15.3406 -15.3374 -15.3374 -15.2996 -15.2996 -15.2955 -15.2955 -15.2822 -15.2822 -15.2782 -15.2782 -14.9479 -14.9479 -14.9475 -14.9475 -14.9406 -14.9406 -14.9396 -14.9396 -14.9137 -14.9137 -14.9134 -14.9134 -14.8661 -14.8661 -14.8659 -14.8659 -2.9228 -2.9228 -2.8853 -2.8853 -2.5928 -2.5928 -2.5629 -2.5629 -1.3645 -1.3645 -1.3582 -1.3582 -0.5144 -0.5144 -0.5104 -0.5104 1.1689 1.1689 1.1917 1.1917 1.9636 1.9636 2.0284 2.0284 2.7463 2.7463 2.8344 2.8344 3.1281 3.1281 3.2022 3.2022 3.3453 3.3453 3.4780 3.4780 3.7947 3.7947 3.9047 3.9047 4.2213 4.2213 4.2970 4.2970 4.3991 4.3991 4.4537 4.4537 4.7414 4.7414 4.8650 4.8650 5.0034 5.0034 5.1303 5.1303 5.2289 5.2289 5.3320 5.3320 5.5749 5.5749 5.6931 5.6931 5.8629 5.8629 5.9266 5.9266 6.1960 6.1960 6.2972 6.2972 7.6351 7.6351 7.7057 7.7057 7.9301 7.9301 7.9794 7.9794 8.1452 8.1452 8.4198 8.4198 8.5443 8.5443 8.7120 8.7120 8.7681 8.7681 8.8354 8.8354 9.1515 9.1515 9.4759 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1394-0.1302 ( 61749 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4642 -34.4642 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6.2502 6.3209 6.3209 6.9754 6.9754 7.1115 7.1115 7.1863 7.1863 7.3193 7.3193 7.5673 7.5673 7.6282 7.6282 7.8131 7.8131 7.9227 7.9227 7.9557 7.9557 8.0173 8.0173 8.3691 8.3691 8.4661 8.4661 8.4833 8.4833 8.7835 8.7835 8.8341 8.8341 8.9424 8.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1394-0.1302 ( 61733 PWs) bands (ev): -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -39.2575 -34.4639 -34.4639 -34.4638 -34.4638 -34.4626 -34.4626 -34.4626 -34.4626 -33.9730 -33.9730 -33.9729 -33.9729 -33.9645 -33.9645 -33.9645 -33.9645 -15.7401 -15.7401 -15.7398 -15.7398 -15.7345 -15.7345 -15.7344 -15.7344 -15.3778 -15.3778 -15.3767 -15.3767 -15.3758 -15.3758 -15.3750 -15.3750 -15.3549 -15.3549 -15.3523 -15.3523 -15.3418 -15.3418 -15.3399 -15.3399 -15.2950 -15.2950 -15.2920 -15.2920 -15.2746 -15.2746 -15.2716 -15.2716 -14.9419 -14.9419 -14.9415 -14.9415 -14.9298 -14.9298 -14.9289 -14.9289 -14.9110 -14.9110 -14.9108 -14.9108 -14.8665 -14.8665 -14.8660 -14.8660 -3.1641 -3.1641 -3.0719 -3.0719 -2.7981 -2.7981 -2.7221 -2.7221 -1.4708 -1.4708 -1.4583 -1.4583 -0.6194 -0.6194 -0.6023 -0.6023 0.8965 0.8965 0.9554 0.9554 1.6696 1.6696 1.8197 1.8197 2.9054 2.9054 3.0306 3.0306 3.3994 3.3994 3.6053 3.6053 3.8144 3.8144 3.8654 3.8654 4.1206 4.1206 4.1743 4.1743 4.3478 4.3478 4.4206 4.4206 4.7514 4.7514 4.9456 4.9456 5.0515 5.0515 5.1597 5.1597 5.2974 5.2974 5.3587 5.3587 5.4022 5.4022 5.5764 5.5764 5.7011 5.7011 5.7912 5.7912 6.6326 6.6326 6.7305 6.7305 6.8683 6.8683 7.0095 7.0095 7.5899 7.5899 7.6678 7.6678 7.8455 7.8455 7.9254 7.9254 8.1325 8.1325 8.2738 8.2738 8.5036 8.5036 8.6202 8.6202 8.7103 8.7103 8.9393 8.9393 9.1455 9.1455 9.2395 9.2395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.3502 0.3502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1394-0.1302 ( 61673 PWs) bands (ev): -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -39.2574 -34.4633 -34.4633 -34.4632 -34.4632 -34.4620 -34.4620 -34.4620 -34.4620 -33.9722 -33.9722 -33.9722 -33.9722 -33.9638 -33.9638 -33.9638 -33.9638 -15.7445 -15.7445 -15.7442 -15.7442 -15.7400 -15.7400 -15.7398 -15.7398 -15.3877 -15.3877 -15.3860 -15.3860 -15.3856 -15.3856 -15.3839 -15.3839 -15.3523 -15.3523 -15.3504 -15.3504 -15.3405 -15.3405 -15.3374 -15.3374 -15.2996 -15.2996 -15.2955 -15.2955 -15.2822 -15.2822 -15.2782 -15.2782 -14.9479 -14.9479 -14.9475 -14.9475 -14.9406 -14.9406 -14.9396 -14.9396 -14.9137 -14.9137 -14.9134 -14.9134 -14.8661 -14.8661 -14.8659 -14.8659 -2.9228 -2.9228 -2.8853 -2.8853 -2.5928 -2.5928 -2.5629 -2.5629 -1.3645 -1.3645 -1.3582 -1.3582 -0.5144 -0.5144 -0.5104 -0.5104 1.1689 1.1689 1.1918 1.1918 1.9636 1.9636 2.0284 2.0284 2.7462 2.7462 2.8344 2.8344 3.1281 3.1281 3.2022 3.2022 3.3453 3.3453 3.4780 3.4780 3.7947 3.7947 3.9047 3.9047 4.2213 4.2213 4.2971 4.2971 4.3991 4.3991 4.4537 4.4537 4.7414 4.7414 4.8650 4.8650 5.0034 5.0034 5.1303 5.1303 5.2289 5.2289 5.3320 5.3320 5.5749 5.5749 5.6931 5.6931 5.8629 5.8629 5.9266 5.9266 6.1960 6.1960 6.2972 6.2972 7.6351 7.6351 7.7057 7.7057 7.9301 7.9301 7.9794 7.9794 8.1452 8.1452 8.4198 8.4198 8.5443 8.5443 8.7120 8.7120 8.7681 8.7681 8.8354 8.8354 9.1515 9.1515 9.4758 9.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7221 ev ! total energy = -797.89979424 Ry Harris-Foulkes estimate = -797.89979425 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.88157626 Ry hartree contribution = 171.96976181 Ry xc contribution = -185.52808383 Ry ewald contribution = -505.45953861 Ry smearing contrib. (-TS) = -0.00035735 Ry convergence has been achieved in 15 iterations Writing output data file LiCa2Si3.save init_run : 38.61s CPU 28.00s WALL ( 1 calls) electrons : 1548.66s CPU 1143.18s WALL ( 1 calls) Called by init_run: wfcinit : 35.30s CPU 25.66s WALL ( 1 calls) potinit : 0.43s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 1220.88s CPU 969.89s WALL ( 16 calls) sum_band : 304.42s CPU 158.36s WALL ( 16 calls) v_of_rho : 0.81s CPU 0.42s WALL ( 16 calls) v_h : 0.05s CPU 0.03s WALL ( 16 calls) v_xc : 0.76s CPU 0.39s WALL ( 16 calls) newd : 22.18s CPU 14.23s WALL ( 16 calls) mix_rho : 0.98s CPU 0.51s WALL ( 16 calls) Called by c_bands: init_us_2 : 12.47s CPU 6.59s WALL ( 495 calls) cegterg : 1069.66s CPU 885.78s WALL ( 240 calls) Called by sum_band: sum_band:bec : 20.14s CPU 10.20s WALL ( 240 calls) addusdens : 16.48s CPU 11.35s WALL ( 16 calls) Called by *egterg: h_psi : 710.06s CPU 509.00s WALL ( 1572 calls) s_psi : 100.61s CPU 100.45s WALL ( 1572 calls) g_psi : 2.31s CPU 2.33s WALL ( 1317 calls) cdiaghg : 100.01s CPU 101.42s WALL ( 1542 calls) cegterg:over : 65.07s CPU 65.03s WALL ( 1317 calls) cegterg:upda : 66.82s CPU 73.62s WALL ( 1317 calls) cegterg:last : 18.86s CPU 18.88s WALL ( 240 calls) cdiaghg:chol : 6.56s CPU 6.74s WALL ( 1542 calls) cdiaghg:inve : 5.01s CPU 5.08s WALL ( 1542 calls) cdiaghg:para : 9.20s CPU 9.43s WALL ( 3084 calls) Called by h_psi: h_psi:vloc : 513.88s CPU 313.11s WALL ( 1572 calls) h_psi:vnl : 190.68s CPU 190.59s WALL ( 1572 calls) add_vuspsi : 94.72s CPU 94.90s WALL ( 1572 calls) General routines calbec : 191.86s CPU 144.45s WALL ( 1812 calls) fft : 1.96s CPU 1.03s WALL ( 306 calls) fftw : 638.48s CPU 366.50s WALL ( 548556 calls) Parallel routines fft_scatter : 135.93s CPU 105.81s WALL ( 548862 calls) PWSCF : 26m49.08s CPU 20m 5.66s WALL This run was terminated on: 0:46:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=