Program PWSCF v.5.1.1 starts on 20Jul2015 at 0: 9:16 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 52 15 1293 967 155 Max 64 53 16 1296 979 158 Sum 3045 2537 749 62171 46707 7523 bravais-lattice index = 14 lattice parameter (alat) = 10.8716 a.u. unit-cell volume = 629.8460 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.871594 celldm(2)= 1.000000 celldm(3)= 0.490179 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.490179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.040071 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C4^2 -C4^2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C4^2 -C4^2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class: E 1 C4^2 2 C4^3 3 C4 4 i 5 s_h 6 S4 7 S4^3 8 -E -1 -C4^2 -2 -C4^3 -3 -C4 -4 -i -5 -s_h -6 -S4 -7 -S4^3 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2550089), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5100177), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7650266), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.0200355), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2550089), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.5100177), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7650266), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -1.0200355), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2550089), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.5100177), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7650266), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -1.0200355), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2550089), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.5100177), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7650266), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -1.0200355), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2550089), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.5100177), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7650266), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -1.0200355), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2550089), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.5100177), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7650266), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -1.0200355), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 62171 G-vectors FFT dimensions: ( 64, 64, 32) Smooth grid: 46707 G-vectors FFT dimensions: ( 60, 60, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 270, 98) NL pseudopotentials 0.45 Mb ( 135, 220) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1295) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 270, 392) Each subspace H/S matrix 2.34 Mb ( 392, 392) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.96222, renormalised to 82.00000 Starting wfc are 92 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 42.1 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 2.2 total cpu time spent up to now is 92.4 secs total energy = -721.24844586 Ry Harris-Foulkes estimate = -721.38785338 Ry estimated scf accuracy < 0.40363579 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 112.2 secs total energy = -721.23989888 Ry Harris-Foulkes estimate = -721.27584848 Ry estimated scf accuracy < 0.08850349 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.1 total cpu time spent up to now is 135.7 secs total energy = -721.24432879 Ry Harris-Foulkes estimate = -721.24772264 Ry estimated scf accuracy < 0.01181245 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 3.9 total cpu time spent up to now is 161.6 secs total energy = -721.24504395 Ry Harris-Foulkes estimate = -721.24525921 Ry estimated scf accuracy < 0.00172465 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 3.9 total cpu time spent up to now is 184.4 secs total energy = -721.24511982 Ry Harris-Foulkes estimate = -721.24518272 Ry estimated scf accuracy < 0.00015629 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 206.7 secs total energy = -721.24515833 Ry Harris-Foulkes estimate = -721.24517161 Ry estimated scf accuracy < 0.00003944 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 2.5 total cpu time spent up to now is 227.9 secs total energy = -721.24516683 Ry Harris-Foulkes estimate = -721.24516688 Ry estimated scf accuracy < 0.00000105 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 255.4 secs total energy = -721.24516732 Ry Harris-Foulkes estimate = -721.24516722 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 2.4 total cpu time spent up to now is 277.1 secs total energy = -721.24516733 Ry Harris-Foulkes estimate = -721.24516735 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 298.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5781 PWs) bands (ev): -38.3929 -38.3929 -38.0374 -38.0374 -37.9916 -37.9916 -37.9141 -37.9141 -37.9141 -37.9141 -36.5589 -36.5589 -10.9219 -10.9219 -10.8718 -10.8718 -10.7932 -10.7932 -10.4389 -10.4389 -10.2954 -10.2954 -10.1514 -10.1514 -10.1148 -10.1148 -10.0510 -10.0510 -10.0364 -10.0364 -9.9715 -9.9715 -9.9161 -9.9161 -9.8466 -9.8466 -9.8351 -9.8351 -9.8336 -9.8336 -9.7647 -9.7647 -8.7230 -8.7230 -8.6128 -8.6128 -8.2369 -8.2369 -5.0554 -5.0554 -2.7925 -2.7925 -2.7907 -2.7907 -2.5829 -2.5829 5.5634 5.5634 5.7893 5.7893 7.1101 7.1101 7.1627 7.1627 9.2544 9.2544 10.4298 10.4298 10.9086 10.9086 11.2139 11.2139 11.2825 11.2825 11.4371 11.4371 11.4386 11.4386 11.5433 11.5433 17.3445 17.3445 18.3762 18.3762 19.9913 19.9913 20.4793 20.4793 20.4870 20.4870 21.9279 21.9279 21.9282 21.9282 21.9906 21.9906 22.1216 22.1216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2550 ( 5830 PWs) bands (ev): -38.3884 -38.3884 -38.0308 -38.0308 -37.9870 -37.9870 -37.9097 -37.9097 -37.9097 -37.9097 -36.5568 -36.5568 -10.8868 -10.8868 -10.8325 -10.8325 -10.7528 -10.7528 -10.4496 -10.4496 -10.3738 -10.3738 -10.1512 -10.1512 -10.1262 -10.1262 -10.1081 -10.1081 -10.0353 -10.0353 -10.0061 -10.0061 -9.9565 -9.9565 -9.9188 -9.9188 -9.8811 -9.8811 -9.8136 -9.8136 -9.7459 -9.7459 -8.7206 -8.7206 -8.6088 -8.6088 -8.2725 -8.2725 -4.7791 -4.7791 -2.7103 -2.7103 -2.7088 -2.7088 -2.5114 -2.5114 5.7367 5.7367 5.9446 5.9446 7.2424 7.2424 7.2964 7.2964 9.2665 9.2665 9.7633 9.7633 10.3356 10.3356 10.5112 10.5112 10.5178 10.5178 10.8693 10.8693 11.2967 11.2967 11.3766 11.3766 17.5422 17.5422 19.6985 19.6985 20.2434 20.2434 20.7668 20.7668 20.7747 20.7747 21.9597 21.9597 22.9021 22.9022 22.9349 22.9349 22.9366 22.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5100 ( 5842 PWs) bands (ev): -38.3775 -38.3775 -38.0147 -38.0147 -37.9756 -37.9756 -37.8991 -37.8991 -37.8991 -37.8991 -36.5515 -36.5515 -10.8062 -10.8062 -10.7364 -10.7364 -10.6536 -10.6536 -10.6294 -10.6294 -10.4190 -10.4190 -10.2738 -10.2738 -10.2050 -10.2050 -10.1673 -10.1673 -10.1483 -10.1483 -10.0262 -10.0262 -10.0080 -10.0080 -9.9871 -9.9871 -9.8961 -9.8961 -9.7848 -9.7848 -9.7136 -9.7136 -8.7228 -8.7228 -8.6062 -8.6062 -8.3444 -8.3444 -4.0939 -4.0939 -2.4949 -2.4949 -2.4944 -2.4944 -2.3255 -2.3255 6.1765 6.1765 6.3377 6.3377 7.5745 7.5745 7.6189 7.6189 7.6395 7.6395 8.8404 8.8404 8.8413 8.8413 8.9814 8.9814 9.3899 9.3899 10.8193 10.8193 11.4253 11.4253 11.5113 11.5113 17.9091 17.9091 20.6369 20.6369 20.7668 20.7668 20.8806 20.8806 21.0241 21.0241 21.0258 21.0258 21.6240 21.6240 21.6279 21.6279 21.7090 21.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 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 0.7650 ( 5830 PWs) bands (ev): -38.3665 -38.3665 -37.9985 -37.9985 -37.9642 -37.9642 -37.8884 -37.8884 -37.8884 -37.8884 -36.5463 -36.5463 -10.8680 -10.8680 -10.7070 -10.7070 -10.6376 -10.6376 -10.5536 -10.5536 -10.4361 -10.4361 -10.4049 -10.4049 -10.3333 -10.3333 -10.2913 -10.2913 -10.2854 -10.2854 -10.0005 -10.0005 -9.9961 -9.9961 -9.9830 -9.9830 -9.8808 -9.8808 -9.7492 -9.7492 -9.6823 -9.6823 -8.7351 -8.7351 -8.6126 -8.6126 -8.4028 -8.4028 -3.3350 -3.3350 -2.2496 -2.2496 -2.2491 -2.2491 -2.1158 -2.1158 5.8839 5.8839 6.6552 6.6552 6.7696 6.7696 7.4308 7.4308 7.4356 7.4356 7.6734 7.6734 7.9990 7.9990 8.0504 8.0504 9.4811 9.4811 11.0307 11.0307 11.5719 11.5719 11.6609 11.6609 17.6591 17.6591 19.0808 19.0808 19.7414 19.7414 19.7435 19.7435 20.2035 20.2035 21.7078 21.7078 21.8215 21.8215 21.8540 21.8540 21.8580 21.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0200 ( 5846 PWs) bands (ev): -38.3619 -38.3619 -37.9919 -37.9919 -37.9594 -37.9594 -37.8840 -37.8840 -37.8840 -37.8840 -36.5441 -36.5441 -10.9534 -10.9534 -10.6785 -10.6785 -10.5940 -10.5940 -10.5123 -10.5123 -10.4619 -10.4619 -10.4447 -10.4447 -10.3965 -10.3965 -10.3479 -10.3479 -10.3312 -10.3312 -9.9956 -9.9956 -9.9825 -9.9825 -9.9678 -9.9678 -9.8731 -9.8731 -9.7324 -9.7324 -9.6690 -9.6690 -8.7430 -8.7430 -8.6178 -8.6178 -8.4242 -8.4242 -2.9788 -2.9788 -2.1365 -2.1365 -2.1356 -2.1356 -2.0201 -2.0201 5.1900 5.1900 6.8605 6.8605 6.9124 6.9124 6.9395 6.9395 6.9773 6.9773 7.1809 7.1809 8.1447 8.1447 8.2052 8.2052 9.5263 9.5263 11.1320 11.1320 11.6372 11.6372 11.7274 11.7274 17.3041 17.3041 18.4566 18.4566 19.1695 19.1695 19.1736 19.1736 20.3523 20.3523 21.6487 21.6487 22.1215 22.1215 22.1234 22.1234 22.1731 22.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5808 PWs) bands (ev): -38.3923 -38.3923 -38.0325 -38.0325 -37.9988 -37.9988 -37.9140 -37.9140 -37.9129 -37.9129 -36.5587 -36.5587 -10.9731 -10.9731 -10.8423 -10.8423 -10.6824 -10.6824 -10.4598 -10.4598 -10.2962 -10.2962 -10.2595 -10.2595 -10.1416 -10.1416 -10.0483 -10.0483 -10.0098 -10.0098 -9.9477 -9.9477 -9.9214 -9.9214 -9.8508 -9.8508 -9.8457 -9.8457 -9.8115 -9.8115 -9.7569 -9.7569 -8.7393 -8.7393 -8.6266 -8.6266 -8.2371 -8.2371 -4.8078 -4.8078 -3.2959 -3.2959 -2.7390 -2.7390 -2.4064 -2.4064 5.4292 5.4292 6.0912 6.0912 6.9409 6.9409 7.6786 7.6786 9.3984 9.3984 9.9481 9.9481 10.8639 10.8639 10.9505 10.9505 11.1895 11.1895 11.2620 11.2620 11.4540 11.4540 11.7176 11.7176 17.4494 17.4494 18.6641 18.6641 19.8627 19.8627 20.0771 20.0771 20.5763 20.5763 21.2698 21.2698 21.5419 21.5419 22.2319 22.2319 22.4532 22.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2550 ( 5805 PWs) bands (ev): -38.3878 -38.3878 -38.0260 -38.0260 -37.9940 -37.9940 -37.9094 -37.9094 -37.9085 -37.9085 -36.5566 -36.5566 -10.9310 -10.9310 -10.8092 -10.8092 -10.6526 -10.6526 -10.4525 -10.4525 -10.3879 -10.3879 -10.2421 -10.2421 -10.1410 -10.1410 -10.1041 -10.1041 -10.0377 -10.0377 -9.9912 -9.9912 -9.9550 -9.9550 -9.9082 -9.9082 -9.8908 -9.8908 -9.7910 -9.7910 -9.7472 -9.7472 -8.7323 -8.7323 -8.6191 -8.6191 -8.2696 -8.2696 -4.5619 -4.5619 -3.1771 -3.1771 -2.6720 -2.6720 -2.3259 -2.3259 5.6149 5.6149 6.2316 6.2316 7.0662 7.0662 7.7647 7.7647 9.4569 9.4569 9.7836 9.7836 9.9885 9.9885 10.3416 10.3416 10.5134 10.5134 10.8302 10.8302 11.0682 11.0682 11.2776 11.2776 17.6472 17.6472 19.7948 19.7948 20.0618 20.0618 20.4968 20.4968 20.8569 20.8569 22.1427 22.1427 22.3489 22.3489 22.7590 22.7590 23.1604 23.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5100 ( 5836 PWs) bands (ev): -38.3769 -38.3769 -38.0106 -38.0106 -37.9823 -37.9823 -37.8983 -37.8983 -37.8979 -37.8979 -36.5514 -36.5514 -10.8331 -10.8331 -10.7321 -10.7321 -10.6180 -10.6180 -10.5717 -10.5717 -10.4188 -10.4188 -10.2922 -10.2922 -10.2617 -10.2617 -10.1646 -10.1646 -10.1322 -10.1322 -10.0800 -10.0800 -10.0070 -10.0070 -9.9641 -9.9641 -9.9009 -9.9009 -9.7605 -9.7605 -9.7233 -9.7233 -8.7280 -8.7280 -8.6111 -8.6111 -8.3383 -8.3383 -3.9456 -3.9456 -2.8767 -2.8767 -2.4987 -2.4987 -2.1039 -2.1039 6.0897 6.0897 6.5832 6.5832 7.3717 7.3717 7.7368 7.7368 7.9801 7.9801 8.6047 8.6047 8.8589 8.8589 9.0763 9.0763 9.6308 9.6308 10.3310 10.3310 11.2118 11.2118 11.4460 11.4460 17.9688 17.9688 20.2326 20.2326 20.4056 20.4056 20.7895 20.7895 20.9609 20.9609 21.3996 21.3996 21.5882 21.5882 22.0119 22.0119 22.3995 22.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4966 0.4966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7650 ( 5847 PWs) bands (ev): -38.3660 -38.3660 -37.9951 -37.9951 -37.9706 -37.9706 -37.8874 -37.8874 -37.8870 -37.8870 -36.5463 -36.5463 -10.8463 -10.8463 -10.7221 -10.7221 -10.6429 -10.6429 -10.5108 -10.5108 -10.4431 -10.4431 -10.4181 -10.4181 -10.3792 -10.3792 -10.2712 -10.2712 -10.2189 -10.2189 -10.1081 -10.1081 -9.9927 -9.9927 -9.9555 -9.9555 -9.8816 -9.8816 -9.7296 -9.7296 -9.6966 -9.6966 -8.7365 -8.7365 -8.6140 -8.6140 -8.3960 -8.3960 -3.2638 -3.2638 -2.5662 -2.5662 -2.2799 -2.2799 -1.8355 -1.8355 6.0398 6.0398 6.6140 6.6140 6.9537 6.9537 7.1200 7.1200 7.5063 7.5063 7.7241 7.7241 7.7958 7.7958 8.2320 8.2320 9.8027 9.8027 10.5493 10.5493 11.4200 11.4200 11.6452 11.6452 17.7743 17.7743 18.7942 18.7942 19.2561 19.2561 20.5074 20.5074 20.6531 20.6531 21.4907 21.4907 21.6297 21.6297 21.8375 21.8375 22.2021 22.2021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-1.0200 ( 5842 PWs) bands (ev): -38.3615 -38.3615 -37.9887 -37.9887 -37.9657 -37.9657 -37.8830 -37.8830 -37.8824 -37.8824 -36.5441 -36.5441 -10.9251 -10.9251 -10.6909 -10.6909 -10.6047 -10.6047 -10.5294 -10.5294 -10.4776 -10.4776 -10.4493 -10.4493 -10.3962 -10.3962 -10.3155 -10.3155 -10.2654 -10.2654 -10.0968 -10.0968 -9.9792 -9.9792 -9.9473 -9.9473 -9.8708 -9.8708 -9.7161 -9.7161 -9.6843 -9.6843 -8.7431 -8.7431 -8.6181 -8.6181 -8.4172 -8.4172 -2.9490 -2.9490 -2.4445 -2.4445 -2.1562 -2.1562 -1.7074 -1.7074 5.3692 5.3692 6.5806 6.5806 6.8522 6.8522 6.9968 6.9968 7.1158 7.1158 7.2442 7.2442 7.9197 7.9197 8.3224 8.3224 9.8796 9.8796 10.6636 10.6636 11.5131 11.5131 11.7379 11.7379 17.4202 17.4202 18.2725 18.2725 18.6962 18.6962 20.0418 20.0418 20.9844 20.9844 21.3768 21.3768 21.6580 21.6580 21.8937 21.8937 22.1694 22.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5820 PWs) bands (ev): -38.3917 -38.3917 -38.0239 -38.0239 -38.0095 -38.0095 -37.9139 -37.9139 -37.9119 -37.9119 -36.5585 -36.5585 -11.0089 -11.0089 -10.7317 -10.7317 -10.6903 -10.6903 -10.4511 -10.4511 -10.3378 -10.3378 -10.2765 -10.2765 -10.1592 -10.1592 -10.0716 -10.0716 -9.9966 -9.9966 -9.9629 -9.9629 -9.9332 -9.9332 -9.8537 -9.8537 -9.8493 -9.8493 -9.8179 -9.8179 -9.7103 -9.7103 -8.7572 -8.7572 -8.6373 -8.6373 -8.2369 -8.2369 -4.3609 -4.3609 -3.8633 -3.8633 -2.6750 -2.6750 -2.3766 -2.3766 5.3136 5.3136 6.2372 6.2372 7.4706 7.4706 7.9182 7.9182 8.7937 8.7937 9.9507 9.9507 10.8306 10.8306 10.8465 10.8465 10.9638 10.9638 11.1543 11.1543 11.4693 11.4693 11.8082 11.8082 17.4239 17.4239 19.0388 19.0388 19.4336 19.4336 20.0622 20.0622 20.7752 20.7752 20.8112 20.8112 21.6006 21.6006 22.2100 22.2100 22.3994 22.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2550 ( 5830 PWs) bands (ev): -38.3872 -38.3872 -38.0177 -38.0177 -38.0046 -38.0046 -37.9091 -37.9091 -37.9075 -37.9075 -36.5564 -36.5564 -10.9651 -10.9651 -10.7146 -10.7146 -10.6539 -10.6539 -10.4419 -10.4419 -10.4052 -10.4052 -10.2723 -10.2723 -10.1542 -10.1542 -10.0932 -10.0932 -10.0665 -10.0665 -10.0043 -10.0043 -9.9540 -9.9540 -9.9234 -9.9234 -9.8988 -9.8988 -9.7916 -9.7916 -9.7078 -9.7078 -8.7450 -8.7450 -8.6278 -8.6278 -8.2672 -8.2672 -4.1738 -4.1738 -3.6842 -3.6842 -2.6299 -2.6299 -2.2753 -2.2753 5.5115 5.5115 6.3615 6.3615 7.5608 7.5608 7.9577 7.9577 8.9275 8.9275 9.8689 9.8689 9.9811 9.9811 10.2004 10.2004 10.5474 10.5474 10.9168 10.9168 10.9398 10.9398 10.9816 10.9816 17.6280 17.6280 19.5659 19.5659 20.0148 20.0148 20.6824 20.6824 21.3700 21.3700 21.5717 21.5717 22.5406 22.5406 22.6113 22.6113 22.8358 22.8358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5100 ( 5840 PWs) bands (ev): -38.3764 -38.3764 -38.0028 -38.0028 -37.9925 -37.9925 -37.8976 -37.8976 -37.8969 -37.8969 -36.5513 -36.5513 -10.8607 -10.8607 -10.6827 -10.6827 -10.5915 -10.5915 -10.5631 -10.5631 -10.4207 -10.4207 -10.3077 -10.3077 -10.2881 -10.2881 -10.1478 -10.1478 -10.1346 -10.1346 -10.0784 -10.0784 -10.0171 -10.0171 -9.9872 -9.9872 -9.9340 -9.9340 -9.7549 -9.7549 -9.6970 -9.6970 -8.7334 -8.7334 -8.6155 -8.6155 -8.3328 -8.3328 -3.6943 -3.6943 -3.2363 -3.2363 -2.5025 -2.5025 -2.0074 -2.0074 6.0205 6.0205 6.6696 6.6696 7.7467 7.7467 7.9550 7.9550 8.0212 8.0212 8.3783 8.3783 8.8913 8.8913 9.1071 9.1071 9.3004 9.3004 10.3289 10.3289 11.1146 11.1146 11.1774 11.1774 17.9505 17.9505 20.0194 20.0194 20.1183 20.1183 21.0512 21.0512 21.0576 21.0576 21.3209 21.3209 21.6457 21.6457 22.2266 22.2266 22.8073 22.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7908 0.7908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7650 ( 5846 PWs) bands (ev): -38.3655 -38.3655 -37.9879 -37.9879 -37.9805 -37.9805 -37.8863 -37.8863 -37.8859 -37.8859 -36.5462 -36.5462 -10.8208 -10.8208 -10.7418 -10.7418 -10.6173 -10.6173 -10.5040 -10.5040 -10.4738 -10.4738 -10.4380 -10.4380 -10.3685 -10.3685 -10.2541 -10.2541 -10.1798 -10.1798 -10.1106 -10.1106 -10.0223 -10.0223 -9.9698 -9.9698 -9.9201 -9.9201 -9.7183 -9.7183 -9.6843 -9.6843 -8.7379 -8.7379 -8.6152 -8.6152 -8.3895 -8.3895 -3.1536 -3.1536 -2.7809 -2.7809 -2.3102 -2.3102 -1.6960 -1.6960 6.3043 6.3043 6.5940 6.5940 6.7537 6.7537 7.0138 7.0138 7.5851 7.5851 7.7223 7.7223 8.0584 8.0584 8.2022 8.2022 9.6708 9.6708 10.4823 10.4823 11.3237 11.3237 11.4669 11.4669 17.9145 17.9145 18.3207 18.3207 20.1037 20.1037 20.1833 20.1833 20.6421 20.6421 21.4730 21.4730 21.5943 21.5943 21.8027 21.8027 21.9674 21.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-1.0200 ( 5856 PWs) bands (ev): -38.3610 -38.3610 -37.9818 -37.9818 -37.9755 -37.9755 -37.8819 -37.8819 -37.8810 -37.8810 -36.5441 -36.5441 -10.8898 -10.8898 -10.7075 -10.7075 -10.5993 -10.5993 -10.5765 -10.5765 -10.4936 -10.4936 -10.4322 -10.4322 -10.3837 -10.3837 -10.2943 -10.2943 -10.2257 -10.2257 -10.0899 -10.0899 -10.0227 -10.0227 -9.9488 -9.9488 -9.9120 -9.9120 -9.7023 -9.7023 -9.6788 -9.6788 -8.7433 -8.7433 -8.6182 -8.6182 -8.4106 -8.4106 -2.9021 -2.9021 -2.6146 -2.6146 -2.1764 -2.1764 -1.5498 -1.5498 5.6859 5.6859 6.1627 6.1627 6.8566 6.8566 7.1131 7.1131 7.1213 7.1213 7.1967 7.1967 8.1640 8.1640 8.2434 8.2434 9.8378 9.8378 10.5597 10.5597 11.4243 11.4243 11.6020 11.6020 17.6345 17.6345 17.7240 17.7240 19.7263 19.7263 19.7513 19.7513 20.8307 20.8307 21.1989 21.1989 21.7469 21.7469 21.9470 21.9470 22.0345 22.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 5822 PWs) bands (ev): -38.3917 -38.3917 -38.0275 -38.0275 -38.0031 -38.0031 -37.9264 -37.9264 -37.9021 -37.9021 -36.5585 -36.5585 -10.9389 -10.9389 -10.8507 -10.8507 -10.6389 -10.6389 -10.4933 -10.4933 -10.3236 -10.3236 -10.2699 -10.2699 -10.1752 -10.1752 -10.0488 -10.0488 -9.9841 -9.9841 -9.9667 -9.9667 -9.9415 -9.9415 -9.8592 -9.8592 -9.8362 -9.8362 -9.7897 -9.7897 -9.7326 -9.7326 -8.7504 -8.7504 -8.6402 -8.6402 -8.2370 -8.2370 -4.5816 -4.5816 -3.3260 -3.3260 -3.0204 -3.0204 -2.3747 -2.3747 5.6676 5.6676 6.0955 6.0955 7.1612 7.1612 7.7531 7.7531 9.2579 9.2579 9.4576 9.4576 10.8777 10.8777 10.9524 10.9524 11.2115 11.2115 11.2558 11.2558 11.3320 11.3320 11.8627 11.8627 17.3070 17.3070 18.7239 18.7239 19.0236 19.0236 20.3857 20.3857 20.8853 20.8853 21.5374 21.5374 21.8147 21.8147 22.3478 22.3478 22.5060 22.5060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2550 ( 5824 PWs) bands (ev): -38.3872 -38.3872 -38.0214 -38.0214 -37.9983 -37.9983 -37.9213 -37.9213 -37.8978 -37.8978 -36.5564 -36.5564 -10.8986 -10.8986 -10.8186 -10.8186 -10.6133 -10.6133 -10.4788 -10.4788 -10.3980 -10.3980 -10.2606 -10.2606 -10.1723 -10.1723 -10.1005 -10.1005 -10.0334 -10.0334 -9.9984 -9.9984 -9.9833 -9.9833 -9.9053 -9.9053 -9.8771 -9.8771 -9.7825 -9.7825 -9.7241 -9.7241 -8.7410 -8.7410 -8.6292 -8.6292 -8.2676 -8.2676 -4.3614 -4.3614 -3.2104 -3.2104 -2.9339 -2.9339 -2.2787 -2.2787 5.8344 5.8344 6.2477 6.2477 7.2603 7.2603 7.8281 7.8281 9.3377 9.3377 9.5166 9.5166 9.8558 9.8558 10.3061 10.3061 10.4065 10.4065 10.9357 10.9357 11.0048 11.0048 11.3388 11.3388 17.5163 17.5163 18.9292 18.9292 20.2194 20.2194 20.8343 20.8343 21.8144 21.8144 22.1598 22.1598 22.3369 22.3369 22.9000 22.9000 22.9549 22.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5100 ( 5834 PWs) bands (ev): -38.3764 -38.3764 -38.0067 -38.0067 -37.9864 -37.9864 -37.9091 -37.9091 -37.8875 -37.8875 -36.5513 -36.5513 -10.8085 -10.8085 -10.7403 -10.7403 -10.6006 -10.6006 -10.5474 -10.5474 -10.4297 -10.4297 -10.3099 -10.3099 -10.2858 -10.2858 -10.1785 -10.1785 -10.1268 -10.1268 -10.0780 -10.0780 -10.0386 -10.0386 -9.9679 -9.9679 -9.8850 -9.8850 -9.7625 -9.7625 -9.7041 -9.7041 -8.7323 -8.7323 -8.6156 -8.6156 -8.3337 -8.3337 -3.8072 -3.8072 -2.9189 -2.9189 -2.7135 -2.7135 -2.0114 -2.0114 6.2561 6.2561 6.6224 6.6224 7.5151 7.5151 7.8261 7.8261 8.0219 8.0219 8.5624 8.5624 8.7175 8.7175 9.1119 9.1119 9.6804 9.6804 9.7642 9.7642 11.2307 11.2307 11.4917 11.4917 17.8770 17.8770 19.3600 19.3600 20.5129 20.5129 20.8534 20.8534 21.4136 21.4136 21.6336 21.6336 21.9869 21.9869 22.3212 22.3212 22.5639 22.5639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7650 ( 5842 PWs) bands (ev): -38.3656 -38.3656 -37.9921 -37.9921 -37.9746 -37.9746 -37.8967 -37.8967 -37.8773 -37.8773 -36.5462 -36.5462 -10.8215 -10.8215 -10.7024 -10.7024 -10.6449 -10.6449 -10.5155 -10.5155 -10.4632 -10.4632 -10.4310 -10.4310 -10.3833 -10.3833 -10.2744 -10.2744 -10.1761 -10.1761 -10.1321 -10.1321 -10.0323 -10.0323 -9.9662 -9.9662 -9.8575 -9.8575 -9.7388 -9.7388 -9.6825 -9.6825 -8.7377 -8.7377 -8.6154 -8.6154 -8.3906 -8.3906 -3.1990 -3.1990 -2.6113 -2.6113 -2.4548 -2.4548 -1.6782 -1.6782 6.1932 6.1932 6.7082 6.7082 6.9663 6.9663 7.1479 7.1479 7.3454 7.3454 7.7307 7.7307 7.8442 7.8442 8.2505 8.2505 9.8736 9.8736 10.0054 10.0054 11.4962 11.4962 11.6751 11.6751 17.7703 17.7703 18.8131 18.8131 19.7004 19.7004 19.9701 19.9701 20.2185 20.2185 21.1419 21.1419 21.8985 21.8985 22.2408 22.2408 22.4601 22.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-1.0200 ( 5848 PWs) bands (ev): -38.3610 -38.3610 -37.9860 -37.9860 -37.9696 -37.9696 -37.8915 -37.8915 -37.8730 -37.8730 -36.5441 -36.5441 -10.8928 -10.8928 -10.6759 -10.6759 -10.6055 -10.6055 -10.5627 -10.5627 -10.5159 -10.5159 -10.4384 -10.4384 -10.3864 -10.3864 -10.3149 -10.3149 -10.2194 -10.2194 -10.1227 -10.1227 -10.0169 -10.0169 -9.9593 -9.9593 -9.8439 -9.8439 -9.7278 -9.7278 -9.6729 -9.6729 -8.7433 -8.7433 -8.6184 -8.6184 -8.4118 -8.4118 -2.9269 -2.9269 -2.4772 -2.4772 -2.3249 -2.3249 -1.5134 -1.5134 5.5440 5.5440 6.5576 6.5576 6.8073 6.8073 6.9233 6.9233 7.1638 7.1638 7.2265 7.2265 7.9764 7.9764 8.3302 8.3302 9.9586 9.9586 10.1493 10.1493 11.6175 11.6175 11.7595 11.7595 17.4915 17.4915 18.1730 18.1730 19.4070 19.4070 19.6715 19.6715 20.1583 20.1583 21.1355 21.1355 21.6899 21.6899 21.8624 21.8624 22.7132 22.7133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 5838 PWs) bands (ev): -38.3911 -38.3911 -38.0188 -38.0188 -38.0111 -38.0111 -37.9324 -37.9324 -37.8977 -37.8977 -36.5583 -36.5583 -10.9369 -10.9369 -10.7830 -10.7830 -10.6382 -10.6382 -10.5064 -10.5064 -10.4117 -10.4117 -10.2724 -10.2724 -10.1534 -10.1534 -10.0563 -10.0563 -9.9862 -9.9862 -9.9691 -9.9691 -9.9501 -9.9501 -9.8701 -9.8701 -9.8328 -9.8328 -9.7791 -9.7791 -9.7062 -9.7062 -8.7635 -8.7635 -8.6509 -8.6509 -8.2368 -8.2368 -4.1612 -4.1612 -3.7504 -3.7504 -3.0172 -3.0172 -2.4262 -2.4262 5.7380 5.7380 6.4164 6.4164 7.2797 7.2797 7.9501 7.9501 8.6546 8.6546 9.3320 9.3320 10.8975 10.8975 10.9645 10.9645 11.1465 11.1465 11.1914 11.1914 11.3126 11.3126 11.9561 11.9561 17.2954 17.2954 18.1498 18.1498 19.5301 19.5301 20.0522 20.0522 20.9379 20.9379 21.7419 21.7419 21.8729 21.8729 22.3702 22.3702 22.4564 22.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2550 ( 5836 PWs) bands (ev): -38.3867 -38.3867 -38.0131 -38.0131 -38.0061 -38.0061 -37.9270 -37.9270 -37.8935 -37.8935 -36.5562 -36.5562 -10.8981 -10.8981 -10.7571 -10.7571 -10.6117 -10.6117 -10.4895 -10.4895 -10.4357 -10.4357 -10.2952 -10.2952 -10.1658 -10.1658 -10.0884 -10.0884 -10.0533 -10.0533 -10.0177 -10.0177 -9.9688 -9.9688 -9.9135 -9.9135 -9.8782 -9.8782 -9.7727 -9.7727 -9.7024 -9.7024 -8.7508 -8.7508 -8.6376 -8.6376 -8.2658 -8.2658 -3.9935 -3.9935 -3.5890 -3.5890 -2.9458 -2.9458 -2.3028 -2.3028 5.9073 5.9073 6.5461 6.5461 7.3590 7.3590 7.9946 7.9946 8.7782 8.7782 9.4173 9.4173 9.9402 9.9402 10.1977 10.1977 10.3752 10.3752 10.9343 10.9343 11.0645 11.0645 11.2871 11.2871 17.4957 17.4957 18.3730 18.3730 20.6879 20.6879 21.0056 21.0056 21.5927 21.5927 22.2256 22.2256 22.4844 22.4844 22.7521 22.7521 22.9346 22.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5100 ( 5836 PWs) bands (ev): -38.3759 -38.3759 -37.9994 -37.9994 -37.9940 -37.9940 -37.9138 -37.9138 -37.8833 -37.8833 -36.5512 -36.5512 -10.8089 -10.8089 -10.7004 -10.7004 -10.5908 -10.5908 -10.5345 -10.5345 -10.4410 -10.4410 -10.3262 -10.3262 -10.3078 -10.3078 -10.2071 -10.2071 -10.1367 -10.1367 -10.0875 -10.0875 -10.0275 -10.0275 -9.9453 -9.9453 -9.9098 -9.9098 -9.7545 -9.7545 -9.6892 -9.6892 -8.7368 -8.7368 -8.6198 -8.6198 -8.3295 -8.3295 -3.5663 -3.5663 -3.1831 -3.1831 -2.7560 -2.7560 -1.9716 -1.9716 6.3319 6.3319 6.8541 6.8541 7.5507 7.5507 8.0435 8.0435 8.1123 8.1123 8.3536 8.3536 8.6876 8.6876 9.0884 9.0884 9.2522 9.2522 9.7256 9.7256 11.1932 11.1932 11.4815 11.4815 17.8399 17.8399 18.9246 18.9246 20.5822 20.5822 21.0830 21.0830 21.5718 21.5718 21.7219 21.7219 22.0359 22.0359 22.3979 22.3979 22.6728 22.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7650 ( 5850 PWs) bands (ev): -38.3651 -38.3651 -37.9857 -37.9857 -37.9819 -37.9819 -37.9004 -37.9004 -37.8731 -37.8731 -36.5462 -36.5462 -10.7916 -10.7916 -10.6973 -10.6973 -10.6286 -10.6286 -10.5269 -10.5269 -10.4847 -10.4847 -10.4404 -10.4404 -10.3811 -10.3811 -10.2648 -10.2648 -10.1791 -10.1791 -10.1398 -10.1398 -10.0781 -10.0781 -9.9227 -9.9227 -9.8851 -9.8851 -9.7335 -9.7335 -9.6737 -9.6737 -8.7391 -8.7391 -8.6166 -8.6166 -8.3854 -8.3854 -3.0966 -3.0966 -2.7555 -2.7555 -2.5145 -2.5145 -1.5748 -1.5748 6.4621 6.4621 6.7666 6.7666 6.8360 6.8360 7.1347 7.1347 7.3635 7.3635 7.7059 7.7059 7.8750 7.8750 8.2916 8.2916 9.5188 9.5188 9.9724 9.9724 11.4215 11.4215 11.7188 11.7188 17.7454 17.7454 18.9461 18.9461 19.5326 19.5326 20.2138 20.2138 20.4143 20.4143 20.8724 20.8724 21.3780 21.3780 21.9369 21.9369 22.6465 22.6465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-1.0200 ( 5840 PWs) bands (ev): -38.3606 -38.3606 -37.9800 -37.9800 -37.9769 -37.9769 -37.8949 -37.8949 -37.8688 -37.8688 -36.5441 -36.5441 -10.8507 -10.8507 -10.6702 -10.6702 -10.6266 -10.6266 -10.5745 -10.5745 -10.5399 -10.5399 -10.4261 -10.4261 -10.3811 -10.3811 -10.3059 -10.3059 -10.1858 -10.1858 -10.1550 -10.1550 -10.0740 -10.0740 -9.9109 -9.9109 -9.8701 -9.8701 -9.7238 -9.7238 -9.6666 -9.6666 -8.7436 -8.7436 -8.6186 -8.6186 -8.4063 -8.4063 -2.8896 -2.8896 -2.5800 -2.5800 -2.3760 -2.3760 -1.3823 -1.3823 5.8650 5.8650 6.2360 6.2360 6.8413 6.8413 6.9832 6.9832 7.1285 7.1285 7.2633 7.2633 8.0095 8.0095 8.3615 8.3615 9.6923 9.6923 10.0898 10.0898 11.5307 11.5307 11.8289 11.8289 17.4635 17.4635 18.3459 18.3459 19.8288 19.8288 19.8531 19.8531 20.0127 20.0127 20.4602 20.4602 21.3376 21.3376 21.4617 21.4617 23.0780 23.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5856 PWs) bands (ev): -38.3906 -38.3906 -38.0128 -38.0128 -38.0127 -38.0127 -37.9432 -37.9432 -37.8921 -37.8921 -36.5581 -36.5581 -10.8386 -10.8386 -10.7914 -10.7914 -10.6078 -10.6078 -10.5717 -10.5717 -10.5181 -10.5181 -10.2690 -10.2690 -10.2052 -10.2052 -9.9960 -9.9960 -9.9716 -9.9716 -9.9619 -9.9619 -9.9317 -9.9317 -9.8698 -9.8698 -9.8219 -9.8219 -9.7934 -9.7934 -9.7049 -9.7049 -8.7722 -8.7722 -8.6618 -8.6618 -8.2368 -8.2368 -3.6652 -3.6652 -3.6157 -3.6157 -3.6130 -3.6130 -2.5381 -2.5381 6.6162 6.6162 6.7296 6.7296 7.0098 7.0098 7.0465 7.0465 8.9968 8.9968 9.0415 9.0415 10.6575 10.6575 11.0050 11.0050 11.1567 11.1567 11.1718 11.1718 11.3796 11.3796 12.0557 12.0557 17.4962 17.4962 17.5895 17.5895 19.8804 19.8804 19.8820 19.8820 20.3618 20.3618 21.8166 21.8166 21.8747 21.8747 21.8778 21.8778 24.4465 24.4465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2550 ( 5796 PWs) bands (ev): -38.3861 -38.3861 -38.0076 -38.0076 -38.0076 -38.0076 -37.9370 -37.9370 -37.8879 -37.8879 -36.5560 -36.5560 -10.8130 -10.8130 -10.7619 -10.7619 -10.5865 -10.5865 -10.5496 -10.5496 -10.4956 -10.4956 -10.3141 -10.3141 -10.2125 -10.2125 -10.0743 -10.0743 -10.0666 -10.0666 -10.0066 -10.0066 -9.9233 -9.9233 -9.8876 -9.8876 -9.8598 -9.8598 -9.7942 -9.7942 -9.7015 -9.7015 -8.7576 -8.7576 -8.6456 -8.6456 -8.2644 -8.2644 -3.5596 -3.5596 -3.4786 -3.4786 -3.4762 -3.4762 -2.3832 -2.3832 6.7925 6.7925 6.8804 6.8804 7.0565 7.0565 7.0969 7.0969 9.0903 9.0903 9.1387 9.1387 10.0539 10.0539 10.1976 10.1976 10.1994 10.1994 10.7142 10.7142 11.1064 11.1064 11.4716 11.4716 17.6538 17.6538 17.8266 17.8266 20.7061 20.7061 20.7098 20.7098 21.6047 21.6047 22.4831 22.4831 22.4837 22.4837 22.5978 22.5978 23.6000 23.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5100 ( 5828 PWs) bands (ev): -38.3754 -38.3754 -37.9955 -37.9955 -37.9955 -37.9955 -37.9221 -37.9221 -37.8779 -37.8779 -36.5511 -36.5511 -10.7590 -10.7590 -10.6934 -10.6934 -10.5839 -10.5839 -10.5229 -10.5229 -10.4461 -10.4461 -10.3600 -10.3600 -10.3251 -10.3251 -10.2686 -10.2686 -10.1575 -10.1575 -10.1315 -10.1315 -10.0045 -10.0045 -9.8758 -9.8758 -9.8618 -9.8618 -9.7895 -9.7895 -9.6893 -9.6893 -8.7405 -8.7405 -8.6236 -8.6236 -8.3265 -8.3265 -3.2897 -3.2897 -3.1261 -3.1261 -3.1243 -3.1243 -1.9737 -1.9737 7.1599 7.1599 7.2089 7.2089 7.2407 7.2407 7.2584 7.2584 8.3087 8.3087 8.3774 8.3774 8.3792 8.3792 9.2100 9.2100 9.3812 9.3812 9.4341 9.4341 10.9395 10.9395 11.7029 11.7029 17.9103 17.9103 18.4341 18.4341 21.2872 21.2872 21.4723 21.4723 21.4735 21.4735 21.5548 21.5548 21.6904 21.6904 21.6950 21.6950 22.8512 22.8598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7650 ( 5856 PWs) bands (ev): -38.3647 -38.3647 -37.9833 -37.9833 -37.9833 -37.9833 -37.9071 -37.9071 -37.8679 -37.8679 -36.5462 -36.5462 -10.7559 -10.7559 -10.6437 -10.6437 -10.6400 -10.6400 -10.5464 -10.5464 -10.5175 -10.5175 -10.4217 -10.4217 -10.3765 -10.3765 -10.2605 -10.2605 -10.2576 -10.2576 -10.1661 -10.1661 -10.1124 -10.1124 -9.8451 -9.8451 -9.8307 -9.8307 -9.7824 -9.7824 -9.6749 -9.6749 -8.7405 -8.7405 -8.6179 -8.6179 -8.3814 -8.3814 -2.9901 -2.9901 -2.7305 -2.7305 -2.7293 -2.7293 -1.4931 -1.4931 6.8453 6.8453 6.8737 6.8737 6.8752 6.8752 7.2939 7.2939 7.3561 7.3561 7.6560 7.6560 7.7307 7.7307 7.7510 7.7510 9.6830 9.6830 9.7433 9.7433 11.1701 11.1701 11.9543 11.9543 17.7252 17.7252 19.1042 19.1042 19.6524 19.6524 20.3742 20.3742 20.3902 20.3902 21.1157 21.1157 21.1840 21.1840 21.1875 21.1875 22.5049 22.5068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-1.0200 ( 5872 PWs) bands (ev): -38.3602 -38.3602 -37.9782 -37.9782 -37.9782 -37.9782 -37.9009 -37.9009 -37.8637 -37.8637 -36.5442 -36.5442 -10.7932 -10.7932 -10.6514 -10.6514 -10.6484 -10.6484 -10.5996 -10.5996 -10.5535 -10.5535 -10.4097 -10.4097 -10.3742 -10.3742 -10.2950 -10.2950 -10.2221 -10.2221 -10.1693 -10.1693 -10.1573 -10.1573 -9.8302 -9.8302 -9.8162 -9.8162 -9.7789 -9.7789 -9.6686 -9.6686 -8.7441 -8.7441 -8.6191 -8.6191 -8.4021 -8.4021 -2.8539 -2.8539 -2.5487 -2.5487 -2.5477 -2.5477 -1.2634 -1.2634 6.3228 6.3228 6.3267 6.3267 6.3269 6.3269 7.0289 7.0289 7.3313 7.3313 7.3860 7.3860 7.9377 7.9377 7.9464 7.9464 9.8256 9.8256 9.8892 9.8892 11.2866 11.2866 12.0663 12.0663 17.4413 17.4413 19.0237 19.0237 19.4116 19.4116 19.9228 19.9228 19.9401 19.9401 20.7177 20.7177 20.7208 20.7208 21.6932 21.6932 21.9107 21.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.9686 ev ! total energy = -721.24516734 Ry Harris-Foulkes estimate = -721.24516735 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -296.84702134 Ry hartree contribution = 202.51430370 Ry xc contribution = -135.60539310 Ry ewald contribution = -491.30692655 Ry smearing contrib. (-TS) = -0.00013005 Ry convergence has been achieved in 10 iterations Writing output data file Na3Cl2.save init_run : 7.28s CPU 19.21s WALL ( 1 calls) electrons : 253.54s CPU 256.86s WALL ( 1 calls) Called by init_run: wfcinit : 5.36s CPU 6.29s WALL ( 1 calls) potinit : 0.12s CPU 1.30s WALL ( 1 calls) Called by electrons: c_bands : 223.47s CPU 225.00s WALL ( 11 calls) sum_band : 26.66s CPU 26.93s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.83s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.42s WALL ( 11 calls) newd : 3.09s CPU 3.27s WALL ( 11 calls) mix_rho : 0.48s CPU 1.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.36s WALL ( 690 calls) cegterg : 217.51s CPU 218.82s WALL ( 330 calls) Called by sum_band: sum_band:bec : 3.23s CPU 3.25s WALL ( 330 calls) addusdens : 0.82s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 102.13s CPU 103.73s WALL ( 1378 calls) s_psi : 13.05s CPU 13.07s WALL ( 1378 calls) g_psi : 0.15s CPU 0.18s WALL ( 1018 calls) cdiaghg : 66.45s CPU 66.55s WALL ( 1318 calls) cegterg:over : 16.16s CPU 16.06s WALL ( 1018 calls) cegterg:upda : 4.28s CPU 4.44s WALL ( 1018 calls) cegterg:last : 2.49s CPU 2.54s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 76.06s CPU 76.89s WALL ( 1378 calls) h_psi:vnl : 25.87s CPU 26.59s WALL ( 1378 calls) add_vuspsi : 10.18s CPU 10.48s WALL ( 1378 calls) General routines calbec : 21.89s CPU 22.26s WALL ( 1708 calls) fft : 0.38s CPU 1.16s WALL ( 335 calls) ffts : 0.05s CPU 0.10s WALL ( 88 calls) fftw : 87.22s CPU 87.84s WALL ( 381664 calls) interpolate : 0.10s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 53.39s CPU 54.42s WALL ( 382087 calls) PWSCF : 4m32.15s CPU 5m16.14s WALL This run was terminated on: 0:14:31 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=