Program PWSCF v.5.1.1 starts on 31Oct2015 at 19: 3:14 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 61 51 14 2499 1875 284 Max 62 52 16 2506 1893 287 Sum 2973 2475 697 120125 90437 13657 bravais-lattice index = 14 lattice parameter (alat) = 10.8323 a.u. unit-cell volume = 1220.2393 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 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)= 10.832338 celldm(2)= 1.000000 celldm(3)= 0.975188 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.175712 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.175712 0.984442 0.000000 ) a(3) = ( 0.000000 0.000000 0.975188 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.178489 -0.000000 ) b(2) = ( 0.000000 1.015804 -0.000000 ) b(3) = ( 0.000000 0.000000 1.025443 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 PseudoPot. # 3 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4875941 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2563608), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5127215), wk = 0.0156250 k( 4) = ( 0.0000000 0.2539511 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2539511 0.2563608), wk = 0.0625000 k( 6) = ( 0.0000000 0.2539511 -0.5127215), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5079022 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5079022 0.2563608), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5079022 -0.5127215), wk = 0.0156250 k( 10) = ( 0.2500000 0.0446223 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0446223 0.2563608), wk = 0.0625000 k( 12) = ( 0.2500000 0.0446223 -0.5127215), wk = 0.0312500 k( 13) = ( 0.2500000 0.2985734 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2985734 0.2563608), wk = 0.0625000 k( 15) = ( 0.2500000 0.2985734 -0.5127215), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4632799 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4632799 0.2563608), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4632799 -0.5127215), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2093288 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2093288 0.2563608), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2093288 -0.5127215), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0892446 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0892446 0.2563608), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0892446 -0.5127215), wk = 0.0156250 k( 25) = ( -0.5000000 0.1647065 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1647065 0.2563608), wk = 0.0625000 k( 27) = ( -0.5000000 0.1647065 -0.5127215), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5971467 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5971467 0.2563608), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5971467 -0.5127215), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 120125 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 90437 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 492, 82) NL pseudopotentials 0.57 Mb ( 246, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2504) G-vector shells 0.01 Mb ( 1256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 492, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.38 Mb ( 152, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 67.97358, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 50.7 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 4.0 total cpu time spent up to now is 105.3 secs total energy = -599.01654012 Ry Harris-Foulkes estimate = -599.09379128 Ry estimated scf accuracy < 0.21530498 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.17E-04, avg # of iterations = 2.3 total cpu time spent up to now is 127.4 secs total energy = -599.02856810 Ry Harris-Foulkes estimate = -599.03761672 Ry estimated scf accuracy < 0.03177637 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 155.8 secs total energy = -599.03042159 Ry Harris-Foulkes estimate = -599.03129806 Ry estimated scf accuracy < 0.00635251 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 1.9 total cpu time spent up to now is 178.8 secs total energy = -599.03035164 Ry Harris-Foulkes estimate = -599.03054635 Ry estimated scf accuracy < 0.00155783 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 3.5 total cpu time spent up to now is 205.7 secs total energy = -599.03043271 Ry Harris-Foulkes estimate = -599.03043886 Ry estimated scf accuracy < 0.00003470 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 3.3 total cpu time spent up to now is 237.5 secs total energy = -599.03044285 Ry Harris-Foulkes estimate = -599.03044262 Ry estimated scf accuracy < 0.00000539 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 265.9 secs total energy = -599.03044393 Ry Harris-Foulkes estimate = -599.03044393 Ry estimated scf accuracy < 0.00000079 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 290.6 secs total energy = -599.03044411 Ry Harris-Foulkes estimate = -599.03044403 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 322.2 secs total energy = -599.03044413 Ry Harris-Foulkes estimate = -599.03044414 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 2.9 total cpu time spent up to now is 352.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11293 PWs) bands (ev): -46.7809 -46.7809 -46.7765 -46.7765 -46.7754 -46.7754 -46.7746 -46.7746 -18.8406 -18.8406 -18.8382 -18.8382 -18.8358 -18.8358 -18.8102 -18.8102 -18.6793 -18.6793 -18.6680 -18.6680 -18.6581 -18.6581 -18.6561 -18.6561 -18.6474 -18.6474 -18.6314 -18.6314 -18.6303 -18.6303 -18.6222 -18.6222 -5.1841 -5.1841 -4.2063 -4.2063 -0.4770 -0.4770 0.0060 0.0060 0.2174 0.2174 0.4560 0.4560 0.5673 0.5673 0.9979 0.9979 1.1696 1.1696 1.5467 1.5467 1.6620 1.6620 1.8535 1.8535 2.4242 2.4242 4.2394 4.2394 4.3216 4.3216 4.4016 4.4016 4.5029 4.5029 4.6515 4.6515 5.8823 5.8823 6.0441 6.0441 6.1975 6.1975 9.5114 9.5114 9.5412 9.5412 10.3804 10.3804 10.9232 10.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2564 ( 11290 PWs) bands (ev): -46.7804 -46.7804 -46.7774 -46.7774 -46.7750 -46.7750 -46.7746 -46.7746 -18.8425 -18.8413 -18.8399 -18.8386 -18.8320 -18.8299 -18.8140 -18.8129 -18.6817 -18.6767 -18.6750 -18.6677 -18.6584 -18.6570 -18.6538 -18.6489 -18.6472 -18.6445 -18.6365 -18.6355 -18.6292 -18.6269 -18.6236 -18.6222 -5.0463 -5.0461 -4.3547 -4.3544 -0.2013 -0.1904 0.1891 0.2087 0.3416 0.3631 0.5772 0.5887 0.6112 0.6299 1.0341 1.0410 1.1064 1.1200 1.2906 1.3375 1.3872 1.4921 1.6100 1.6554 2.4041 2.4053 3.2606 3.2610 3.8864 3.8951 4.0633 4.0839 4.4726 4.4882 4.6011 4.6055 6.4355 6.4356 7.2208 7.2240 7.2954 7.2961 9.0488 9.0500 9.7748 9.7797 9.9243 9.9248 10.0997 10.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5127 ( 11272 PWs) bands (ev): -46.7790 -46.7790 -46.7790 -46.7790 -46.7747 -46.7747 -46.7747 -46.7747 -18.8430 -18.8430 -18.8397 -18.8397 -18.8226 -18.8226 -18.8208 -18.8208 -18.6817 -18.6817 -18.6720 -18.6720 -18.6523 -18.6523 -18.6495 -18.6495 -18.6449 -18.6449 -18.6423 -18.6423 -18.6262 -18.6262 -18.6233 -18.6233 -4.7059 -4.7059 -4.7056 -4.7056 0.3648 0.3648 0.3783 0.3783 0.5963 0.5963 0.6477 0.6477 0.7956 0.7956 0.8835 0.8835 1.0133 1.0133 1.0727 1.0727 1.2426 1.2426 1.3207 1.3207 2.3957 2.3957 2.3968 2.3968 3.7059 3.7059 3.7156 3.7156 4.6072 4.6072 4.6120 4.6120 7.5108 7.5108 7.5114 7.5114 8.4172 8.4172 8.4197 8.4197 9.7942 9.7942 9.7954 9.9191 9.9206 9.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540-0.0000 ( 11294 PWs) bands (ev): -46.7805 -46.7805 -46.7771 -46.7771 -46.7758 -46.7758 -46.7740 -46.7740 -18.8435 -18.8423 -18.8380 -18.8371 -18.8328 -18.8315 -18.8129 -18.8127 -18.6806 -18.6770 -18.6671 -18.6663 -18.6630 -18.6594 -18.6558 -18.6548 -18.6460 -18.6432 -18.6372 -18.6337 -18.6288 -18.6267 -18.6242 -18.6216 -5.0810 -5.0809 -4.3276 -4.3275 -0.4265 -0.4257 0.0792 0.0803 0.2215 0.2230 0.4956 0.4993 0.5843 0.5862 1.0187 1.0208 1.1795 1.1823 1.5481 1.5495 1.6833 1.6843 1.8531 1.8574 2.3501 2.3523 3.5064 3.5109 3.8736 3.9034 3.9796 4.0092 4.4619 4.4685 4.9137 4.9200 6.1563 6.1568 6.6587 6.6597 7.5865 7.5876 9.3656 9.3712 9.6351 9.6466 9.8651 9.8829 10.1531 10.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540 0.2564 ( 11298 PWs) bands (ev): -46.7801 -46.7801 -46.7777 -46.7777 -46.7754 -46.7754 -46.7742 -46.7742 -18.8431 -18.8420 -18.8389 -18.8369 -18.8313 -18.8287 -18.8163 -18.8153 -18.6805 -18.6770 -18.6725 -18.6677 -18.6603 -18.6567 -18.6541 -18.6508 -18.6452 -18.6432 -18.6403 -18.6360 -18.6290 -18.6263 -18.6234 -18.6218 -4.9624 -4.9622 -4.4252 -4.4250 -0.1573 -0.1490 0.2198 0.2386 0.3343 0.3573 0.5749 0.5780 0.6361 0.6467 1.0352 1.0458 1.1191 1.1262 1.2903 1.3373 1.4049 1.5055 1.6018 1.6524 2.1430 2.1470 3.0340 3.0416 3.7572 3.7597 4.1707 4.1853 4.4657 4.5024 4.6825 4.7055 6.6482 6.6496 7.4347 7.4383 7.6694 7.6733 8.5728 8.5766 9.4336 9.4365 9.6461 9.6539 10.3113 10.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540-0.5127 ( 11302 PWs) bands (ev): -46.7789 -46.7789 -46.7789 -46.7789 -46.7748 -46.7748 -46.7748 -46.7748 -18.8420 -18.8420 -18.8391 -18.8391 -18.8241 -18.8241 -18.8219 -18.8219 -18.6795 -18.6795 -18.6721 -18.6721 -18.6540 -18.6540 -18.6497 -18.6497 -18.6467 -18.6467 -18.6410 -18.6410 -18.6259 -18.6259 -18.6233 -18.6233 -4.6838 -4.6838 -4.6835 -4.6835 0.3584 0.3584 0.3779 0.3779 0.5896 0.5896 0.6455 0.6455 0.7671 0.7671 0.8565 0.8565 1.0104 1.0104 1.0738 1.0738 1.2415 1.2415 1.3209 1.3209 2.1475 2.1475 2.1507 2.1507 4.1496 4.1496 4.1733 4.1733 4.5149 4.5149 4.5458 4.5458 7.1200 7.1200 7.1686 7.1686 8.2234 8.2234 8.2577 8.2577 9.4918 9.4918 9.5141 9.5141 10.8078 10.8110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5079 0.0000 ( 11306 PWs) bands (ev): -46.7800 -46.7800 -46.7778 -46.7778 -46.7759 -46.7759 -46.7737 -46.7737 -18.8441 -18.8441 -18.8376 -18.8376 -18.8278 -18.8278 -18.8164 -18.8164 -18.6786 -18.6786 -18.6654 -18.6654 -18.6635 -18.6635 -18.6542 -18.6542 -18.6430 -18.6430 -18.6379 -18.6379 -18.6273 -18.6273 -18.6231 -18.6231 -4.9277 -4.9277 -4.4981 -4.4981 -0.3894 -0.3894 0.1394 0.1394 0.2472 0.2472 0.5421 0.5421 0.6215 0.6215 1.0701 1.0701 1.1935 1.1935 1.5510 1.5510 1.7121 1.7121 1.8595 1.8595 2.3284 2.3284 2.8482 2.8482 3.6287 3.6287 3.7353 3.7353 4.4735 4.4735 5.0812 5.0812 6.5155 6.5155 7.2564 7.2564 8.8459 8.8459 9.1954 9.1954 9.3786 9.3786 9.7383 9.7383 10.1075 10.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5079 0.2564 ( 11288 PWs) bands (ev): -46.7797 -46.7797 -46.7781 -46.7781 -46.7756 -46.7756 -46.7741 -46.7741 -18.8434 -18.8423 -18.8387 -18.8360 -18.8290 -18.8265 -18.8194 -18.8184 -18.6784 -18.6771 -18.6709 -18.6686 -18.6595 -18.6586 -18.6537 -18.6505 -18.6462 -18.6440 -18.6387 -18.6385 -18.6285 -18.6269 -18.6224 -18.6218 -4.8412 -4.8410 -4.5332 -4.5331 -0.1141 -0.1095 0.2759 0.2783 0.3356 0.3500 0.5663 0.5763 0.6406 0.6555 1.0464 1.0517 1.1215 1.1247 1.2914 1.3303 1.4405 1.5270 1.5942 1.6429 1.9445 1.9455 2.6865 2.6982 3.9250 3.9346 4.2381 4.2651 4.4778 4.4914 4.5941 4.6107 6.8034 6.8044 7.4980 7.4988 7.9167 7.9180 8.6272 8.6309 8.9407 8.9411 10.0222 10.0222 10.4533 10.4564 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 0.0000 0.0000 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 = 0.0000-0.5079-0.5127 ( 11316 PWs) bands (ev): -46.7788 -46.7788 -46.7788 -46.7788 -46.7749 -46.7749 -46.7749 -46.7749 -18.8408 -18.8408 -18.8384 -18.8384 -18.8255 -18.8255 -18.8233 -18.8233 -18.6758 -18.6758 -18.6739 -18.6739 -18.6542 -18.6542 -18.6527 -18.6527 -18.6456 -18.6456 -18.6413 -18.6413 -18.6248 -18.6248 -18.6237 -18.6237 -4.6613 -4.6613 -4.6610 -4.6610 0.3578 0.3578 0.3724 0.3724 0.5826 0.5826 0.6342 0.6342 0.7423 0.7423 0.8258 0.8258 1.0060 1.0060 1.0713 1.0713 1.2419 1.2419 1.3216 1.3216 1.9755 1.9755 1.9766 1.9766 4.3363 4.3363 4.3569 4.3569 4.8278 4.8278 4.8436 4.8436 6.4825 6.4825 6.4826 6.4826 7.9354 7.9354 7.9364 7.9364 10.6242 10.6242 10.6262 10.6262 11.0764 11.0768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0446-0.0000 ( 11294 PWs) bands (ev): -46.7805 -46.7805 -46.7771 -46.7771 -46.7758 -46.7758 -46.7740 -46.7740 -18.8435 -18.8423 -18.8380 -18.8371 -18.8328 -18.8315 -18.8129 -18.8127 -18.6806 -18.6770 -18.6671 -18.6663 -18.6630 -18.6594 -18.6558 -18.6548 -18.6460 -18.6432 -18.6372 -18.6337 -18.6288 -18.6267 -18.6242 -18.6216 -5.0810 -5.0809 -4.3276 -4.3275 -0.4265 -0.4257 0.0792 0.0803 0.2215 0.2230 0.4956 0.4993 0.5843 0.5862 1.0187 1.0208 1.1795 1.1823 1.5481 1.5495 1.6833 1.6843 1.8531 1.8574 2.3501 2.3523 3.5064 3.5109 3.8736 3.9034 3.9796 4.0092 4.4619 4.4685 4.9137 4.9200 6.1563 6.1568 6.6587 6.6597 7.5865 7.5876 9.3656 9.3712 9.6351 9.6466 9.8651 9.8829 10.1531 10.1631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0446 0.2564 ( 11298 PWs) bands (ev): -46.7801 -46.7801 -46.7777 -46.7777 -46.7754 -46.7754 -46.7742 -46.7742 -18.8431 -18.8420 -18.8389 -18.8369 -18.8313 -18.8287 -18.8163 -18.8153 -18.6805 -18.6770 -18.6725 -18.6677 -18.6603 -18.6567 -18.6541 -18.6508 -18.6452 -18.6432 -18.6403 -18.6360 -18.6290 -18.6263 -18.6234 -18.6218 -4.9624 -4.9622 -4.4252 -4.4250 -0.1573 -0.1490 0.2198 0.2386 0.3343 0.3573 0.5749 0.5780 0.6361 0.6467 1.0352 1.0458 1.1191 1.1262 1.2903 1.3373 1.4049 1.5055 1.6018 1.6524 2.1430 2.1470 3.0340 3.0416 3.7572 3.7597 4.1707 4.1853 4.4657 4.5024 4.6825 4.7055 6.6482 6.6496 7.4347 7.4383 7.6694 7.6733 8.5728 8.5766 9.4336 9.4365 9.6461 9.6539 10.3113 10.3121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0446-0.5127 ( 11302 PWs) bands (ev): -46.7789 -46.7789 -46.7789 -46.7789 -46.7748 -46.7748 -46.7748 -46.7748 -18.8420 -18.8420 -18.8391 -18.8391 -18.8241 -18.8241 -18.8219 -18.8219 -18.6795 -18.6795 -18.6721 -18.6721 -18.6540 -18.6540 -18.6497 -18.6497 -18.6467 -18.6467 -18.6410 -18.6410 -18.6259 -18.6259 -18.6233 -18.6233 -4.6838 -4.6838 -4.6835 -4.6835 0.3584 0.3584 0.3779 0.3779 0.5896 0.5896 0.6455 0.6455 0.7671 0.7671 0.8565 0.8565 1.0104 1.0104 1.0738 1.0738 1.2415 1.2415 1.3209 1.3209 2.1475 2.1475 2.1507 2.1507 4.1496 4.1496 4.1733 4.1733 4.5149 4.5149 4.5458 4.5458 7.1200 7.1200 7.1686 7.1686 8.2234 8.2234 8.2577 8.2577 9.4918 9.4918 9.5141 9.5141 10.8114 10.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2986-0.0000 ( 11308 PWs) bands (ev): -46.7801 -46.7801 -46.7770 -46.7770 -46.7767 -46.7767 -46.7736 -46.7736 -18.8450 -18.8445 -18.8355 -18.8349 -18.8311 -18.8302 -18.8157 -18.8152 -18.6800 -18.6773 -18.6674 -18.6663 -18.6627 -18.6598 -18.6568 -18.6547 -18.6436 -18.6403 -18.6374 -18.6342 -18.6328 -18.6294 -18.6236 -18.6193 -4.9359 -4.9359 -4.4886 -4.4886 -0.3893 -0.3891 0.1501 0.1507 0.2459 0.2467 0.5496 0.5534 0.6120 0.6127 1.0555 1.0566 1.1919 1.1928 1.5490 1.5520 1.7069 1.7079 1.8576 1.8597 2.3680 2.3746 3.0656 3.0818 3.1418 3.1503 3.6933 3.7090 4.7711 4.7843 5.1317 5.1401 6.3690 6.3708 7.7707 7.7721 8.3423 8.3468 8.5858 8.5976 9.3582 9.3586 9.7279 9.7347 10.0468 10.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2986 0.2564 ( 11306 PWs) bands (ev): -46.7798 -46.7798 -46.7778 -46.7778 -46.7759 -46.7759 -46.7740 -46.7740 -18.8438 -18.8429 -18.8371 -18.8347 -18.8311 -18.8281 -18.8184 -18.8178 -18.6791 -18.6770 -18.6708 -18.6678 -18.6600 -18.6588 -18.6554 -18.6512 -18.6441 -18.6415 -18.6400 -18.6385 -18.6312 -18.6266 -18.6223 -18.6204 -4.8475 -4.8474 -4.5269 -4.5268 -0.1139 -0.1093 0.2800 0.2877 0.3338 0.3505 0.5703 0.5727 0.6432 0.6532 1.0270 1.0443 1.1247 1.1340 1.2905 1.3306 1.4296 1.5214 1.5906 1.6458 2.0254 2.0271 2.8217 2.8306 3.3986 3.4035 4.2834 4.3130 4.5041 4.5542 4.6379 4.6613 7.5951 7.6086 7.7593 7.7651 7.8804 7.8952 8.2076 8.2157 8.3986 8.4020 9.7754 9.7784 10.4808 10.4823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2986-0.5127 ( 11312 PWs) bands (ev): -46.7788 -46.7788 -46.7788 -46.7788 -46.7749 -46.7749 -46.7749 -46.7749 -18.8411 -18.8411 -18.8382 -18.8382 -18.8258 -18.8258 -18.8230 -18.8230 -18.6772 -18.6772 -18.6718 -18.6718 -18.6566 -18.6566 -18.6514 -18.6514 -18.6462 -18.6462 -18.6399 -18.6399 -18.6262 -18.6262 -18.6225 -18.6225 -4.6620 -4.6620 -4.6617 -4.6617 0.3583 0.3583 0.3732 0.3732 0.5801 0.5801 0.6323 0.6323 0.7441 0.7441 0.8296 0.8296 1.0059 1.0059 1.0701 1.0701 1.2378 1.2378 1.3179 1.3179 2.0607 2.0607 2.0626 2.0626 4.0252 4.0252 4.0397 4.0397 4.7800 4.7800 4.7900 4.7900 7.2090 7.2090 7.2113 7.2113 7.8725 7.8725 7.8758 7.8758 9.7728 9.7728 9.7757 9.7757 11.4621 11.4775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4633 0.0000 ( 11302 PWs) bands (ev): -46.7796 -46.7796 -46.7778 -46.7778 -46.7766 -46.7766 -46.7734 -46.7734 -18.8460 -18.8453 -18.8345 -18.8340 -18.8279 -18.8276 -18.8191 -18.8188 -18.6804 -18.6760 -18.6674 -18.6640 -18.6627 -18.6612 -18.6551 -18.6529 -18.6471 -18.6458 -18.6368 -18.6354 -18.6313 -18.6283 -18.6219 -18.6193 -4.9833 -4.9832 -4.3778 -4.3776 -0.4329 -0.4319 0.1147 0.1155 0.2231 0.2259 0.5104 0.5161 0.6379 0.6400 1.0946 1.0956 1.1981 1.2006 1.5445 1.5498 1.7245 1.7261 1.8545 1.8624 2.0669 2.0771 2.6886 2.6917 3.7277 3.7335 3.9071 3.9204 4.8091 4.8475 4.9743 5.0057 6.3145 6.3164 7.8196 7.8229 7.9911 7.9938 8.3703 8.3758 8.9511 8.9552 9.6300 9.6336 10.0917 10.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4633 0.2564 ( 11309 PWs) bands (ev): -46.7793 -46.7793 -46.7781 -46.7781 -46.7761 -46.7761 -46.7738 -46.7738 -18.8440 -18.8431 -18.8364 -18.8338 -18.8294 -18.8266 -18.8215 -18.8207 -18.6791 -18.6755 -18.6690 -18.6676 -18.6608 -18.6587 -18.6550 -18.6512 -18.6472 -18.6458 -18.6395 -18.6352 -18.6298 -18.6270 -18.6219 -18.6208 -4.8811 -4.8809 -4.4484 -4.4482 -0.1547 -0.1483 0.2468 0.2728 0.3300 0.3574 0.5838 0.5868 0.6584 0.6737 1.0779 1.0861 1.1362 1.1399 1.2899 1.3171 1.4455 1.5362 1.5826 1.6452 2.0263 2.0312 2.8396 2.8490 3.3021 3.3038 3.7860 3.7948 4.4832 4.4987 4.7536 4.7629 7.1807 7.1829 7.5573 7.5585 8.1000 8.1012 8.3465 8.3501 9.6255 9.6284 10.0082 10.0117 10.7308 10.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4633-0.5127 ( 11308 PWs) bands (ev): -46.7788 -46.7788 -46.7788 -46.7788 -46.7750 -46.7750 -46.7750 -46.7750 -18.8401 -18.8401 -18.8379 -18.8379 -18.8268 -18.8268 -18.8243 -18.8243 -18.6761 -18.6761 -18.6712 -18.6712 -18.6566 -18.6566 -18.6534 -18.6534 -18.6454 -18.6454 -18.6403 -18.6403 -18.6253 -18.6253 -18.6230 -18.6230 -4.6494 -4.6494 -4.6490 -4.6490 0.3786 0.3786 0.3943 0.3943 0.5860 0.5860 0.6414 0.6414 0.7780 0.7780 0.8612 0.8612 1.0025 1.0025 1.0681 1.0681 1.2390 1.2390 1.3182 1.3182 2.1615 2.1615 2.1753 2.1753 3.7921 3.7921 3.8118 3.8118 4.1808 4.1808 4.1923 4.1923 7.5324 7.5324 7.5819 7.5819 8.3957 8.3957 8.4369 8.4369 10.3808 10.3808 10.3845 10.3845 11.3275 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2093-0.0000 ( 11284 PWs) bands (ev): -46.7802 -46.7802 -46.7774 -46.7774 -46.7761 -46.7761 -46.7737 -46.7737 -18.8454 -18.8437 -18.8351 -18.8348 -18.8321 -18.8305 -18.8152 -18.8150 -18.6818 -18.6742 -18.6670 -18.6646 -18.6645 -18.6588 -18.6537 -18.6533 -18.6511 -18.6455 -18.6386 -18.6342 -18.6280 -18.6260 -18.6220 -18.6219 -5.1042 -5.1042 -4.2389 -4.2389 -0.4814 -0.4814 0.0386 0.0396 0.2153 0.2171 0.4668 0.4723 0.6116 0.6119 1.0412 1.0427 1.1865 1.1896 1.5456 1.5474 1.6980 1.7003 1.8552 1.8565 2.0973 2.1004 3.2311 3.2331 4.2369 4.2423 4.3808 4.3874 4.4873 4.4906 4.6538 4.6678 6.3330 6.3356 6.7996 6.7997 7.2794 7.2796 8.7458 8.7463 9.0729 9.0751 9.6939 9.6968 9.7408 9.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2093 0.2564 ( 11305 PWs) bands (ev): -46.7798 -46.7798 -46.7779 -46.7779 -46.7757 -46.7757 -46.7741 -46.7741 -18.8438 -18.8423 -18.8378 -18.8353 -18.8312 -18.8282 -18.8183 -18.8174 -18.6805 -18.6762 -18.6699 -18.6673 -18.6618 -18.6564 -18.6529 -18.6511 -18.6479 -18.6464 -18.6404 -18.6339 -18.6274 -18.6262 -18.6235 -18.6224 -4.9780 -4.9778 -4.3646 -4.3643 -0.1974 -0.1881 0.2097 0.2352 0.3339 0.3611 0.5797 0.5865 0.6416 0.6597 1.0673 1.0703 1.1253 1.1371 1.2962 1.3308 1.4207 1.5191 1.5969 1.6544 2.1531 2.1562 3.2834 3.2894 3.3773 3.3929 3.8785 3.9014 4.0450 4.0695 4.8439 4.8473 7.1664 7.1748 7.3816 7.3915 8.0315 8.0326 8.1460 8.1463 9.1818 9.1845 9.5394 9.5401 11.0080 11.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2093-0.5127 ( 11298 PWs) bands (ev): -46.7788 -46.7788 -46.7788 -46.7788 -46.7749 -46.7749 -46.7749 -46.7749 -18.8413 -18.8413 -18.8386 -18.8386 -18.8252 -18.8252 -18.8230 -18.8230 -18.6787 -18.6787 -18.6713 -18.6713 -18.6536 -18.6536 -18.6519 -18.6519 -18.6466 -18.6466 -18.6406 -18.6406 -18.6252 -18.6252 -18.6237 -18.6237 -4.6714 -4.6714 -4.6709 -4.6709 0.3745 0.3745 0.3960 0.3960 0.5985 0.5985 0.6506 0.6506 0.8009 0.8009 0.8928 0.8928 1.0054 1.0054 1.0736 1.0736 1.2421 1.2421 1.3212 1.3212 2.3576 2.3576 2.3631 2.3631 3.4324 3.4324 3.4393 3.4393 4.3982 4.3982 4.4231 4.4231 7.4521 7.4521 7.4979 7.4979 8.7559 8.7559 8.7710 8.7710 9.6458 9.6458 9.6694 9.6694 11.2795 11.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0892 0.0000 ( 11306 PWs) bands (ev): -46.7800 -46.7800 -46.7778 -46.7778 -46.7759 -46.7759 -46.7737 -46.7737 -18.8441 -18.8441 -18.8376 -18.8376 -18.8278 -18.8278 -18.8164 -18.8164 -18.6786 -18.6786 -18.6654 -18.6654 -18.6635 -18.6635 -18.6542 -18.6542 -18.6430 -18.6430 -18.6379 -18.6379 -18.6273 -18.6273 -18.6231 -18.6231 -4.9277 -4.9277 -4.4981 -4.4981 -0.3894 -0.3894 0.1394 0.1394 0.2472 0.2472 0.5421 0.5421 0.6215 0.6215 1.0701 1.0701 1.1935 1.1935 1.5510 1.5510 1.7121 1.7121 1.8595 1.8595 2.3284 2.3284 2.8482 2.8482 3.6287 3.6287 3.7353 3.7353 4.4735 4.4735 5.0812 5.0812 6.5155 6.5155 7.2564 7.2564 8.8459 8.8459 9.1954 9.1954 9.3786 9.3786 9.7383 9.7383 10.1076 10.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0892 0.2564 ( 11288 PWs) bands (ev): -46.7797 -46.7797 -46.7781 -46.7781 -46.7756 -46.7756 -46.7741 -46.7741 -18.8434 -18.8423 -18.8387 -18.8360 -18.8290 -18.8265 -18.8194 -18.8184 -18.6784 -18.6771 -18.6709 -18.6686 -18.6595 -18.6586 -18.6537 -18.6505 -18.6462 -18.6440 -18.6387 -18.6385 -18.6285 -18.6269 -18.6224 -18.6218 -4.8412 -4.8410 -4.5332 -4.5331 -0.1141 -0.1095 0.2759 0.2783 0.3356 0.3500 0.5663 0.5763 0.6406 0.6555 1.0464 1.0517 1.1215 1.1247 1.2914 1.3303 1.4405 1.5270 1.5942 1.6429 1.9445 1.9455 2.6865 2.6982 3.9250 3.9346 4.2381 4.2651 4.4778 4.4914 4.5941 4.6107 6.8034 6.8044 7.4980 7.4988 7.9167 7.9180 8.6272 8.6309 8.9407 8.9411 10.0222 10.0222 10.4533 10.4564 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 0.0000 0.0000 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 =-0.5000-0.0892-0.5127 ( 11316 PWs) bands (ev): -46.7788 -46.7788 -46.7788 -46.7788 -46.7749 -46.7749 -46.7749 -46.7749 -18.8408 -18.8408 -18.8384 -18.8384 -18.8255 -18.8255 -18.8233 -18.8233 -18.6758 -18.6758 -18.6739 -18.6739 -18.6542 -18.6542 -18.6527 -18.6527 -18.6456 -18.6456 -18.6413 -18.6413 -18.6248 -18.6248 -18.6237 -18.6237 -4.6613 -4.6613 -4.6610 -4.6610 0.3578 0.3578 0.3724 0.3724 0.5826 0.5826 0.6342 0.6342 0.7423 0.7423 0.8258 0.8258 1.0060 1.0060 1.0713 1.0713 1.2419 1.2419 1.3216 1.3216 1.9755 1.9755 1.9766 1.9766 4.3363 4.3363 4.3569 4.3569 4.8278 4.8278 4.8436 4.8436 6.4825 6.4825 6.4826 6.4826 7.9354 7.9354 7.9364 7.9364 10.6242 10.6242 10.6262 10.6262 11.0764 11.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1647 0.0000 ( 11302 PWs) bands (ev): -46.7796 -46.7796 -46.7778 -46.7778 -46.7766 -46.7766 -46.7734 -46.7734 -18.8460 -18.8453 -18.8345 -18.8340 -18.8279 -18.8276 -18.8191 -18.8188 -18.6804 -18.6760 -18.6674 -18.6640 -18.6627 -18.6612 -18.6551 -18.6529 -18.6471 -18.6458 -18.6368 -18.6354 -18.6313 -18.6283 -18.6219 -18.6193 -4.9833 -4.9832 -4.3778 -4.3776 -0.4329 -0.4319 0.1147 0.1155 0.2231 0.2259 0.5104 0.5161 0.6379 0.6400 1.0946 1.0956 1.1981 1.2006 1.5445 1.5498 1.7245 1.7261 1.8545 1.8624 2.0669 2.0771 2.6886 2.6917 3.7277 3.7335 3.9071 3.9204 4.8091 4.8475 4.9743 5.0057 6.3145 6.3164 7.8196 7.8229 7.9911 7.9938 8.3703 8.3758 8.9511 8.9552 9.6300 9.6336 10.0917 10.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1647 0.2564 ( 11309 PWs) bands (ev): -46.7793 -46.7793 -46.7781 -46.7781 -46.7761 -46.7761 -46.7738 -46.7738 -18.8440 -18.8431 -18.8364 -18.8338 -18.8294 -18.8266 -18.8215 -18.8207 -18.6791 -18.6755 -18.6690 -18.6676 -18.6608 -18.6587 -18.6550 -18.6512 -18.6472 -18.6458 -18.6395 -18.6352 -18.6298 -18.6270 -18.6219 -18.6208 -4.8811 -4.8809 -4.4484 -4.4482 -0.1547 -0.1483 0.2468 0.2728 0.3300 0.3574 0.5838 0.5868 0.6584 0.6737 1.0779 1.0861 1.1362 1.1399 1.2899 1.3171 1.4455 1.5362 1.5826 1.6452 2.0263 2.0312 2.8396 2.8490 3.3021 3.3038 3.7860 3.7948 4.4832 4.4987 4.7536 4.7629 7.1807 7.1829 7.5573 7.5585 8.1000 8.1012 8.3465 8.3501 9.6255 9.6284 10.0082 10.0117 10.7308 10.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1647-0.5127 ( 11308 PWs) bands (ev): -46.7788 -46.7788 -46.7788 -46.7788 -46.7750 -46.7750 -46.7750 -46.7750 -18.8401 -18.8401 -18.8379 -18.8379 -18.8268 -18.8268 -18.8243 -18.8243 -18.6761 -18.6761 -18.6712 -18.6712 -18.6566 -18.6566 -18.6534 -18.6534 -18.6454 -18.6454 -18.6403 -18.6403 -18.6253 -18.6253 -18.6230 -18.6230 -4.6494 -4.6494 -4.6490 -4.6490 0.3786 0.3786 0.3943 0.3943 0.5860 0.5860 0.6414 0.6414 0.7780 0.7780 0.8612 0.8612 1.0025 1.0025 1.0681 1.0681 1.2390 1.2390 1.3182 1.3182 2.1615 2.1615 2.1753 2.1753 3.7921 3.7921 3.8118 3.8118 4.1808 4.1808 4.1923 4.1923 7.5324 7.5324 7.5819 7.5819 8.3957 8.3957 8.4369 8.4369 10.3808 10.3808 10.3845 10.3845 11.3271 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5971 0.0000 ( 11280 PWs) bands (ev): -46.7788 -46.7788 -46.7779 -46.7779 -46.7775 -46.7775 -46.7732 -46.7732 -18.8467 -18.8467 -18.8310 -18.8310 -18.8257 -18.8257 -18.8237 -18.8237 -18.6784 -18.6784 -18.6647 -18.6647 -18.6611 -18.6611 -18.6532 -18.6532 -18.6496 -18.6496 -18.6345 -18.6345 -18.6321 -18.6321 -18.6187 -18.6187 -5.0216 -5.0216 -4.2712 -4.2712 -0.4892 -0.4892 0.0765 0.0765 0.2142 0.2142 0.4812 0.4812 0.6734 0.6734 1.1406 1.1406 1.2062 1.2062 1.5447 1.5447 1.7391 1.7391 1.8552 1.8552 2.0047 2.0047 2.2352 2.2352 4.1579 4.1579 4.2616 4.2616 4.7333 4.7333 5.1889 5.1889 5.8742 5.8742 7.0804 7.0804 7.8919 7.8919 8.4187 8.4187 8.9378 8.9378 10.2691 10.2691 10.6622 10.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5971 0.2564 ( 11300 PWs) bands (ev): -46.7788 -46.7788 -46.7784 -46.7784 -46.7765 -46.7765 -46.7737 -46.7737 -18.8443 -18.8439 -18.8340 -18.8309 -18.8290 -18.8255 -18.8252 -18.8242 -18.6791 -18.6738 -18.6698 -18.6641 -18.6607 -18.6600 -18.6556 -18.6541 -18.6474 -18.6472 -18.6380 -18.6341 -18.6303 -18.6279 -18.6209 -18.6202 -4.9082 -4.9080 -4.3753 -4.3749 -0.1964 -0.1888 0.2319 0.2677 0.3299 0.3623 0.5834 0.5853 0.6849 0.6982 1.1159 1.1226 1.1504 1.1615 1.2924 1.3024 1.4479 1.5412 1.5648 1.6416 2.1119 2.1130 2.6942 2.7025 3.5317 3.5348 3.6748 3.6767 3.8034 3.8060 4.6002 4.6005 7.3014 7.3045 8.1380 8.1519 8.1715 8.1871 8.8787 8.8889 9.0743 9.0898 10.5571 10.5606 10.6662 10.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5971-0.5127 ( 11348 PWs) bands (ev): -46.7787 -46.7787 -46.7787 -46.7787 -46.7750 -46.7750 -46.7750 -46.7750 -18.8390 -18.8390 -18.8376 -18.8376 -18.8281 -18.8281 -18.8255 -18.8255 -18.6758 -18.6758 -18.6686 -18.6686 -18.6573 -18.6573 -18.6569 -18.6569 -18.6440 -18.6440 -18.6406 -18.6406 -18.6252 -18.6252 -18.6229 -18.6229 -4.6373 -4.6373 -4.6369 -4.6369 0.4025 0.4025 0.4079 0.4079 0.5955 0.5955 0.6406 0.6406 0.8260 0.8260 0.8930 0.8930 1.0036 1.0036 1.0677 1.0677 1.2352 1.2352 1.3122 1.3122 2.5087 2.5087 2.5093 2.5093 3.3498 3.3498 3.3608 3.3608 3.5790 3.5790 3.5861 3.5861 8.5858 8.5858 8.5978 8.5978 8.9029 8.9029 8.9150 8.9150 10.4373 10.4373 10.4376 10.4376 10.9017 10.9022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5823 ev ! total energy = -599.03044414 Ry Harris-Foulkes estimate = -599.03044414 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -374.78527429 Ry hartree contribution = 219.35582307 Ry xc contribution = -126.98775003 Ry ewald contribution = -316.61324289 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na2AgAs.save init_run : 13.78s CPU 25.49s WALL ( 1 calls) electrons : 295.54s CPU 301.93s WALL ( 1 calls) Called by init_run: wfcinit : 10.69s CPU 11.58s WALL ( 1 calls) potinit : 0.55s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 255.36s CPU 259.68s WALL ( 11 calls) sum_band : 36.96s CPU 37.58s WALL ( 11 calls) v_of_rho : 0.28s CPU 1.12s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.26s CPU 0.83s WALL ( 11 calls) newd : 2.75s CPU 3.03s WALL ( 11 calls) mix_rho : 0.40s CPU 1.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.59s WALL ( 690 calls) cegterg : 247.51s CPU 251.59s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.75s WALL ( 330 calls) addusdens : 1.19s CPU 1.21s WALL ( 11 calls) Called by *egterg: h_psi : 155.85s CPU 157.92s WALL ( 1390 calls) s_psi : 10.21s CPU 10.28s WALL ( 1390 calls) g_psi : 0.30s CPU 0.29s WALL ( 1030 calls) cdiaghg : 49.37s CPU 49.23s WALL ( 1330 calls) cegterg:over : 16.48s CPU 16.27s WALL ( 1030 calls) cegterg:upda : 5.88s CPU 6.14s WALL ( 1030 calls) cegterg:last : 3.38s CPU 3.47s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 133.46s CPU 134.52s WALL ( 1390 calls) h_psi:vnl : 21.97s CPU 22.93s WALL ( 1390 calls) add_vuspsi : 8.43s CPU 8.93s WALL ( 1390 calls) General routines calbec : 18.76s CPU 19.10s WALL ( 1720 calls) fft : 0.89s CPU 1.87s WALL ( 335 calls) ffts : 0.09s CPU 0.14s WALL ( 88 calls) fftw : 152.52s CPU 152.79s WALL ( 314736 calls) interpolate : 0.31s CPU 0.37s WALL ( 88 calls) Parallel routines fft_scatter : 90.62s CPU 89.38s WALL ( 315159 calls) PWSCF : 5m25.08s CPU 6m13.05s WALL This run was terminated on: 19: 9:26 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=