Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 59 16 3643 2737 398 Max 72 60 17 3650 2760 403 Sum 2587 2135 589 131315 98891 14381 bravais-lattice index = 14 lattice parameter (alat) = 9.8606 a.u. unit-cell volume = 1333.9400 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.860552 celldm(2)= 1.032415 celldm(3)= 1.347654 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 1.032415 0.000000 ) a(3) = ( 0.000000 0.000000 1.347654 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.968603 -0.000000 ) b(3) = ( 0.000000 0.000000 0.742030 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5162074 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6738268 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5162074 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6738268 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1855076), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3710152), wk = 0.0100000 k( 4) = ( 0.0000000 0.1937206 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1937206 0.1855076), wk = 0.0400000 k( 6) = ( 0.0000000 0.1937206 -0.3710152), wk = 0.0200000 k( 7) = ( 0.0000000 0.3874412 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3874412 0.1855076), wk = 0.0400000 k( 9) = ( 0.0000000 0.3874412 -0.3710152), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1855076), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3710152), wk = 0.0200000 k( 13) = ( 0.2000000 0.1937206 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1937206 0.1855076), wk = 0.0800000 k( 15) = ( 0.2000000 0.1937206 -0.3710152), wk = 0.0400000 k( 16) = ( 0.2000000 0.3874412 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3874412 0.1855076), wk = 0.0800000 k( 18) = ( 0.2000000 0.3874412 -0.3710152), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1855076), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3710152), wk = 0.0200000 k( 22) = ( 0.4000000 0.1937206 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1937206 0.1855076), wk = 0.0800000 k( 24) = ( 0.4000000 0.1937206 -0.3710152), wk = 0.0400000 k( 25) = ( 0.4000000 0.3874412 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3874412 0.1855076), wk = 0.0800000 k( 27) = ( 0.4000000 0.3874412 -0.3710152), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 131315 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 98891 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 704, 116) NL pseudopotentials 1.63 Mb ( 352, 304) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3648) G-vector shells 0.01 Mb ( 1860) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 704, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.08 Mb ( 304, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.96577, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 27.6 secs total energy = -668.35473636 Ry Harris-Foulkes estimate = -671.60420151 Ry estimated scf accuracy < 4.43230668 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 4.0 total cpu time spent up to now is 48.2 secs total energy = -669.56290096 Ry Harris-Foulkes estimate = -672.02606880 Ry estimated scf accuracy < 5.32863301 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-03, avg # of iterations = 2.3 total cpu time spent up to now is 62.2 secs total energy = -669.78620919 Ry Harris-Foulkes estimate = -670.09497912 Ry estimated scf accuracy < 0.56255378 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 4.0 total cpu time spent up to now is 83.6 secs total energy = -670.59847444 Ry Harris-Foulkes estimate = -670.87900243 Ry estimated scf accuracy < 1.02209803 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-04, avg # of iterations = 1.0 total cpu time spent up to now is 97.2 secs total energy = -670.54665594 Ry Harris-Foulkes estimate = -670.62346978 Ry estimated scf accuracy < 0.43761013 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.2 total cpu time spent up to now is 112.7 secs total energy = -670.60131625 Ry Harris-Foulkes estimate = -670.60554554 Ry estimated scf accuracy < 0.06967312 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.8 secs total energy = -670.59126040 Ry Harris-Foulkes estimate = -670.60217199 Ry estimated scf accuracy < 0.05705374 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.2 secs total energy = -670.58701341 Ry Harris-Foulkes estimate = -670.59280930 Ry estimated scf accuracy < 0.02656877 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 3.3 total cpu time spent up to now is 153.9 secs total energy = -670.58848870 Ry Harris-Foulkes estimate = -670.58848566 Ry estimated scf accuracy < 0.00981015 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 4.0 total cpu time spent up to now is 169.7 secs total energy = -670.58676298 Ry Harris-Foulkes estimate = -670.58923891 Ry estimated scf accuracy < 0.00674205 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-06, avg # of iterations = 4.5 total cpu time spent up to now is 186.0 secs total energy = -670.58713904 Ry Harris-Foulkes estimate = -670.58749211 Ry estimated scf accuracy < 0.00096119 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.5 total cpu time spent up to now is 208.6 secs total energy = -670.58802451 Ry Harris-Foulkes estimate = -670.58804878 Ry estimated scf accuracy < 0.00017879 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 222.3 secs total energy = -670.58798768 Ry Harris-Foulkes estimate = -670.58802854 Ry estimated scf accuracy < 0.00012755 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.3 total cpu time spent up to now is 235.9 secs total energy = -670.58798715 Ry Harris-Foulkes estimate = -670.58799647 Ry estimated scf accuracy < 0.00003053 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 3.1 total cpu time spent up to now is 253.7 secs total energy = -670.58799997 Ry Harris-Foulkes estimate = -670.58799999 Ry estimated scf accuracy < 0.00000098 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 3.6 total cpu time spent up to now is 268.7 secs total energy = -670.58799978 Ry Harris-Foulkes estimate = -670.58800008 Ry estimated scf accuracy < 0.00000096 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.9 total cpu time spent up to now is 282.1 secs total energy = -670.58799990 Ry Harris-Foulkes estimate = -670.58799987 Ry estimated scf accuracy < 0.00000017 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.5 total cpu time spent up to now is 300.6 secs total energy = -670.58800016 Ry Harris-Foulkes estimate = -670.58799994 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 323.1 secs total energy = -670.58800050 Ry Harris-Foulkes estimate = -670.58800108 Ry estimated scf accuracy < 0.00000424 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.5 total cpu time spent up to now is 342.0 secs total energy = -670.58800023 Ry Harris-Foulkes estimate = -670.58800060 Ry estimated scf accuracy < 0.00000253 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 4.9 total cpu time spent up to now is 360.7 secs total energy = -670.58799994 Ry Harris-Foulkes estimate = -670.58800029 Ry estimated scf accuracy < 0.00000136 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 379.6 secs total energy = -670.58799988 Ry Harris-Foulkes estimate = -670.58800006 Ry estimated scf accuracy < 0.00000059 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 4.2 total cpu time spent up to now is 396.0 secs total energy = -670.58799984 Ry Harris-Foulkes estimate = -670.58799991 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.9 total cpu time spent up to now is 415.0 secs total energy = -670.58799991 Ry Harris-Foulkes estimate = -670.58799992 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.1 total cpu time spent up to now is 428.5 secs total energy = -670.58799990 Ry Harris-Foulkes estimate = -670.58799991 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 447.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12397 PWs) bands (ev): -45.5950 -45.5950 -45.5901 -45.5901 -45.5901 -45.5901 -45.5852 -45.5852 -17.6910 -17.6910 -17.6790 -17.6790 -17.6686 -17.6686 -17.6439 -17.6439 -17.5248 -17.5248 -17.5115 -17.5115 -17.5041 -17.5041 -17.4937 -17.4937 -17.4736 -17.4736 -17.4702 -17.4702 -17.4614 -17.4614 -17.4553 -17.4553 -13.6394 -13.6394 -13.0023 -13.0023 -12.9838 -12.9838 -12.4631 -12.4631 -12.4368 -12.4368 -12.4358 -12.4358 -12.3997 -12.3997 -12.3652 -12.3652 -1.7540 -1.7540 -0.9232 -0.9232 -0.5879 -0.5879 0.1047 0.1047 0.1686 0.1686 0.1800 0.1800 0.5024 0.5024 0.9162 0.9162 1.2123 1.2123 1.2915 1.2915 1.5824 1.5824 1.8617 1.8617 2.0511 2.0511 2.2054 2.2054 2.2166 2.2166 2.5186 2.5186 2.6548 2.6548 2.6723 2.6723 2.7153 2.7153 2.8489 2.8489 2.9833 2.9833 3.0642 3.0642 3.1778 3.1778 3.3626 3.3626 7.3825 7.3825 10.9956 10.9956 11.0237 11.0237 11.7938 11.7938 12.1467 12.1467 12.5436 12.5436 12.5674 12.5674 12.6308 12.6308 13.2928 13.2928 13.3789 13.3789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1855 ( 12369 PWs) bands (ev): -45.5946 -45.5946 -45.5919 -45.5919 -45.5882 -45.5882 -45.5856 -45.5856 -17.6904 -17.6894 -17.6837 -17.6802 -17.6670 -17.6608 -17.6489 -17.6453 -17.5249 -17.5208 -17.5160 -17.5115 -17.5028 -17.5007 -17.4969 -17.4926 -17.4741 -17.4719 -17.4706 -17.4701 -17.4634 -17.4594 -17.4585 -17.4557 -13.5816 -13.5815 -13.2162 -13.2159 -12.7795 -12.7793 -12.4702 -12.4698 -12.4516 -12.4514 -12.4439 -12.4438 -12.4143 -12.4140 -12.3709 -12.3709 -1.6719 -1.6718 -1.1447 -1.1446 -0.4197 -0.4187 -0.0593 -0.0579 0.2126 0.2138 0.3294 0.3316 0.5753 0.5778 0.7529 0.7568 1.3177 1.3211 1.3976 1.3993 1.5074 1.5076 1.9145 1.9168 2.0214 2.0251 2.2230 2.2278 2.3337 2.3352 2.4137 2.4151 2.4991 2.5008 2.6382 2.6385 2.7105 2.7129 2.9495 2.9528 2.9611 2.9639 3.0073 3.0116 3.0860 3.0957 3.3189 3.3244 7.7924 7.7924 9.9319 9.9328 11.7466 11.7486 11.9555 11.9555 12.0628 12.0648 12.4705 12.4711 12.7515 12.7537 12.7556 12.7582 13.2348 13.2353 13.3766 13.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3710 ( 12366 PWs) bands (ev): -45.5935 -45.5935 -45.5935 -45.5935 -45.5866 -45.5866 -45.5866 -45.5866 -17.6878 -17.6878 -17.6855 -17.6855 -17.6580 -17.6580 -17.6520 -17.6520 -17.5212 -17.5212 -17.5155 -17.5155 -17.5001 -17.5001 -17.4955 -17.4955 -17.4723 -17.4723 -17.4707 -17.4707 -17.4627 -17.4627 -17.4578 -17.4578 -13.4260 -13.4260 -13.4260 -13.4260 -12.5897 -12.5897 -12.5897 -12.5897 -12.4616 -12.4616 -12.4612 -12.4612 -12.3874 -12.3874 -12.3872 -12.3872 -1.4482 -1.4482 -1.4481 -1.4481 -0.2392 -0.2392 -0.2377 -0.2377 0.3677 0.3677 0.3682 0.3682 0.6145 0.6145 0.6151 0.6151 1.4183 1.4183 1.4232 1.4232 1.7143 1.7143 1.7170 1.7170 2.0535 2.0535 2.0563 2.0563 2.4607 2.4607 2.4622 2.4622 2.5661 2.5661 2.5667 2.5667 2.6874 2.6874 2.6912 2.6912 3.0025 3.0025 3.0073 3.0073 3.1830 3.1830 3.1889 3.1889 8.7685 8.7685 8.7687 8.7687 12.0241 12.0241 12.0244 12.0244 12.2471 12.2471 12.2482 12.2482 12.9137 12.9137 12.9145 12.9145 13.3030 13.3030 13.3036 13.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1937-0.0000 ( 12339 PWs) bands (ev): -45.5945 -45.5945 -45.5905 -45.5905 -45.5896 -45.5896 -45.5856 -45.5856 -17.6902 -17.6881 -17.6815 -17.6751 -17.6704 -17.6692 -17.6516 -17.6460 -17.5246 -17.5214 -17.5182 -17.5160 -17.5045 -17.4965 -17.4941 -17.4917 -17.4785 -17.4764 -17.4713 -17.4713 -17.4572 -17.4562 -17.4550 -17.4542 -13.5779 -13.5779 -13.0575 -13.0574 -12.9373 -12.9370 -12.5214 -12.5213 -12.4371 -12.4368 -12.4297 -12.4291 -12.4048 -12.4046 -12.3706 -12.3695 -1.6592 -1.6591 -0.9744 -0.9742 -0.4731 -0.4724 0.0031 0.0038 0.1795 0.1810 0.3423 0.3446 0.4485 0.4487 0.6500 0.6501 1.3134 1.3163 1.5176 1.5219 1.5236 1.5261 1.8399 1.8402 2.0543 2.0570 2.1842 2.1844 2.2063 2.2142 2.3548 2.3587 2.4856 2.4865 2.7086 2.7112 2.7233 2.7259 2.8945 2.8946 2.9653 2.9707 3.0540 3.0565 3.1748 3.1749 3.3336 3.3358 7.8302 7.8303 11.0727 11.0737 11.1249 11.1252 11.3443 11.3461 12.0418 12.0431 12.3219 12.3245 12.3313 12.3341 12.7099 12.7119 13.3185 13.3195 13.3970 13.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1937 0.1855 ( 12373 PWs) bands (ev): -45.5942 -45.5942 -45.5918 -45.5918 -45.5883 -45.5883 -45.5860 -45.5860 -17.6893 -17.6871 -17.6837 -17.6788 -17.6688 -17.6630 -17.6547 -17.6486 -17.5238 -17.5206 -17.5182 -17.5170 -17.5025 -17.4965 -17.4947 -17.4930 -17.4791 -17.4748 -17.4742 -17.4701 -17.4579 -17.4567 -17.4556 -17.4540 -13.5246 -13.5245 -13.2002 -13.1999 -12.8057 -12.8052 -12.5490 -12.5484 -12.4509 -12.4495 -12.4284 -12.4268 -12.4063 -12.4053 -12.3748 -12.3736 -1.5853 -1.5850 -1.1355 -1.1351 -0.3418 -0.3414 0.0245 0.0258 0.0965 0.0968 0.3925 0.3959 0.5287 0.5297 0.6124 0.6141 1.2762 1.2814 1.4862 1.4894 1.5830 1.5865 1.8531 1.8550 1.9833 1.9862 2.1266 2.1323 2.3211 2.3230 2.3616 2.3679 2.5592 2.5612 2.6233 2.6311 2.7095 2.7211 2.8874 2.8895 2.9598 2.9671 3.0168 3.0192 3.1089 3.1154 3.2963 3.3016 8.1778 8.1779 10.1094 10.1106 11.4434 11.4444 11.8092 11.8098 12.0409 12.0420 12.1667 12.1704 12.6402 12.6406 12.7700 12.7728 13.0679 13.0688 13.2042 13.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1937-0.3710 ( 12324 PWs) bands (ev): -45.5932 -45.5932 -45.5932 -45.5932 -45.5869 -45.5869 -45.5869 -45.5869 -17.6868 -17.6868 -17.6838 -17.6838 -17.6618 -17.6618 -17.6550 -17.6550 -17.5214 -17.5214 -17.5179 -17.5179 -17.4979 -17.4979 -17.4953 -17.4953 -17.4777 -17.4777 -17.4717 -17.4717 -17.4579 -17.4579 -17.4547 -17.4547 -13.3835 -13.3835 -13.3834 -13.3834 -12.6501 -12.6501 -12.6493 -12.6493 -12.4510 -12.4510 -12.4493 -12.4493 -12.3865 -12.3865 -12.3850 -12.3850 -1.3888 -1.3888 -1.3883 -1.3883 -0.1658 -0.1658 -0.1646 -0.1646 0.3063 0.3063 0.3073 0.3073 0.5755 0.5755 0.5806 0.5806 1.4216 1.4216 1.4264 1.4264 1.6070 1.6070 1.6102 1.6102 2.0632 2.0632 2.0685 2.0685 2.4648 2.4648 2.4753 2.4753 2.5946 2.5946 2.6085 2.6085 2.7059 2.7059 2.7108 2.7108 2.9437 2.9437 2.9495 2.9495 3.1931 3.1931 3.1976 3.1976 9.0425 9.0425 9.0430 9.0430 11.8103 11.8103 11.8111 11.8111 12.0648 12.0648 12.0681 12.0681 12.8018 12.8018 12.8034 12.8034 13.0536 13.0536 13.0550 13.0550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3874-0.0000 ( 12346 PWs) bands (ev): -45.5933 -45.5933 -45.5918 -45.5918 -45.5884 -45.5884 -45.5869 -45.5869 -17.6869 -17.6834 -17.6817 -17.6743 -17.6709 -17.6680 -17.6635 -17.6567 -17.5220 -17.5215 -17.5198 -17.5181 -17.5071 -17.5004 -17.4964 -17.4904 -17.4770 -17.4762 -17.4728 -17.4711 -17.4543 -17.4539 -17.4525 -17.4521 -13.4153 -13.4153 -13.2139 -13.2138 -12.8133 -12.8129 -12.6555 -12.6553 -12.4347 -12.4340 -12.4229 -12.4217 -12.4077 -12.4074 -12.3879 -12.3869 -1.4228 -1.4227 -1.1537 -1.1535 -0.2604 -0.2592 -0.1351 -0.1340 0.3092 0.3104 0.4046 0.4062 0.4866 0.4874 0.5279 0.5287 1.2328 1.2353 1.5229 1.5238 1.6555 1.6578 1.8491 1.8510 1.8914 1.8973 1.9963 2.0013 2.1186 2.1210 2.2174 2.2188 2.5024 2.5028 2.6358 2.6381 2.8440 2.8517 2.8529 2.8564 3.0506 3.0587 3.1122 3.1139 3.1465 3.1521 3.2544 3.2599 8.8600 8.8603 10.0934 10.0942 11.3264 11.3277 11.4289 11.4294 12.0535 12.0536 12.0929 12.0946 12.2444 12.2487 12.4398 12.4411 13.2356 13.2413 13.2428 13.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3874 0.1855 ( 12346 PWs) bands (ev): -45.5931 -45.5931 -45.5921 -45.5921 -45.5881 -45.5881 -45.5870 -45.5870 -17.6858 -17.6829 -17.6813 -17.6774 -17.6683 -17.6677 -17.6650 -17.6586 -17.5217 -17.5210 -17.5199 -17.5183 -17.5052 -17.5001 -17.4971 -17.4934 -17.4762 -17.4756 -17.4746 -17.4710 -17.4541 -17.4536 -17.4524 -17.4521 -13.3795 -13.3795 -13.2322 -13.2321 -12.8047 -12.8044 -12.6882 -12.6878 -12.4391 -12.4379 -12.4220 -12.4213 -12.3991 -12.3980 -12.3884 -12.3877 -1.3817 -1.3815 -1.1951 -1.1949 -0.1855 -0.1847 -0.0831 -0.0818 0.2694 0.2712 0.3868 0.3896 0.4937 0.4973 0.5306 0.5334 1.1142 1.1163 1.3503 1.3504 1.7053 1.7083 1.8976 1.9026 1.9204 1.9212 2.0679 2.0734 2.2000 2.2083 2.2947 2.3061 2.5101 2.5169 2.6197 2.6282 2.7942 2.7964 2.8253 2.8278 2.9860 2.9943 3.0496 3.0532 3.1637 3.1689 3.2363 3.2422 9.1115 9.1118 10.2393 10.2398 10.7028 10.7040 11.3808 11.3820 12.1479 12.1490 12.1953 12.1988 12.4780 12.4800 12.5424 12.5433 12.8105 12.8132 12.9689 12.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3874-0.3710 ( 12334 PWs) bands (ev): -45.5926 -45.5926 -45.5926 -45.5926 -45.5875 -45.5875 -45.5875 -45.5875 -17.6833 -17.6833 -17.6804 -17.6804 -17.6676 -17.6676 -17.6629 -17.6629 -17.5210 -17.5210 -17.5193 -17.5193 -17.5002 -17.5002 -17.4981 -17.4981 -17.4760 -17.4760 -17.4729 -17.4729 -17.4533 -17.4533 -17.4523 -17.4523 -13.2979 -13.2979 -13.2979 -13.2979 -12.7579 -12.7579 -12.7575 -12.7575 -12.4303 -12.4303 -12.4289 -12.4289 -12.3919 -12.3919 -12.3905 -12.3905 -1.2874 -1.2874 -1.2870 -1.2870 -0.0742 -0.0742 -0.0736 -0.0736 0.3075 0.3075 0.3100 0.3100 0.5203 0.5203 0.5247 0.5247 1.0996 1.0996 1.1007 1.1007 1.8120 1.8120 1.8167 1.8167 2.0397 2.0397 2.0470 2.0470 2.4106 2.4106 2.4250 2.4250 2.5055 2.5055 2.5208 2.5208 2.7612 2.7612 2.7637 2.7637 2.9595 2.9595 2.9633 2.9633 3.1977 3.1977 3.1994 3.1994 9.7546 9.7546 9.7553 9.7553 10.8664 10.8664 10.8671 10.8671 12.1599 12.1599 12.1628 12.1628 12.6404 12.6404 12.6429 12.6429 12.8975 12.8975 12.8983 12.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12380 PWs) bands (ev): -45.5945 -45.5945 -45.5905 -45.5905 -45.5896 -45.5896 -45.5857 -45.5857 -17.6907 -17.6907 -17.6812 -17.6812 -17.6682 -17.6682 -17.6483 -17.6483 -17.5264 -17.5264 -17.5206 -17.5206 -17.4970 -17.4970 -17.4940 -17.4940 -17.4764 -17.4764 -17.4706 -17.4706 -17.4578 -17.4578 -17.4548 -17.4548 -13.5712 -13.5712 -13.0303 -13.0303 -12.9465 -12.9465 -12.4546 -12.4546 -12.4508 -12.4508 -12.4490 -12.4490 -12.4137 -12.4137 -12.4079 -12.4079 -1.6997 -1.6997 -0.7782 -0.7782 -0.7516 -0.7516 0.0850 0.0850 0.2353 0.2353 0.2516 0.2516 0.5536 0.5536 0.8568 0.8568 1.0901 1.0901 1.3267 1.3267 1.5519 1.5519 1.8944 1.8944 1.9695 1.9695 2.2149 2.2149 2.3852 2.3852 2.4528 2.4528 2.4982 2.4982 2.6816 2.6816 2.7837 2.7837 2.8193 2.8193 2.9284 2.9284 2.9884 2.9884 3.1384 3.1384 3.3542 3.3542 7.8534 7.8534 11.0308 11.0308 11.1286 11.1286 11.5973 11.5973 11.6754 11.6754 11.7844 11.7844 12.4250 12.4250 12.6957 12.6957 13.5178 13.5178 13.6006 13.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1855 ( 12362 PWs) bands (ev): -45.5942 -45.5942 -45.5918 -45.5918 -45.5883 -45.5883 -45.5860 -45.5860 -17.6901 -17.6893 -17.6844 -17.6818 -17.6673 -17.6626 -17.6525 -17.6497 -17.5265 -17.5238 -17.5218 -17.5190 -17.4995 -17.4971 -17.4959 -17.4929 -17.4762 -17.4739 -17.4723 -17.4691 -17.4591 -17.4573 -17.4565 -17.4548 -13.5176 -13.5175 -13.1885 -13.1883 -12.7973 -12.7973 -12.4996 -12.4987 -12.4692 -12.4688 -12.4399 -12.4395 -12.4213 -12.4208 -12.3933 -12.3930 -1.6243 -1.6242 -1.1132 -1.1129 -0.4387 -0.4378 -0.0374 -0.0363 0.2671 0.2680 0.3727 0.3746 0.6194 0.6214 0.7352 0.7377 1.1544 1.1563 1.4054 1.4060 1.5580 1.5593 1.8903 1.8908 1.9050 1.9072 2.0766 2.0771 2.4069 2.4141 2.4640 2.4646 2.5499 2.5530 2.6413 2.6422 2.6574 2.6575 2.8483 2.8536 2.9134 2.9140 3.0095 3.0153 3.0995 3.1017 3.3642 3.3672 8.1964 8.1967 10.1013 10.1018 11.5688 11.5701 11.7095 11.7101 11.8131 11.8132 12.1175 12.1182 12.3318 12.3326 12.6626 12.6631 13.4323 13.4325 13.4703 13.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3710 ( 12350 PWs) bands (ev): -45.5932 -45.5932 -45.5932 -45.5932 -45.5869 -45.5869 -45.5869 -45.5869 -17.6881 -17.6874 -17.6865 -17.6854 -17.6606 -17.6599 -17.6559 -17.6551 -17.5256 -17.5223 -17.5209 -17.5194 -17.5005 -17.4993 -17.4956 -17.4937 -17.4747 -17.4733 -17.4708 -17.4704 -17.4596 -17.4581 -17.4576 -17.4549 -13.3753 -13.3753 -13.3752 -13.3750 -12.6294 -12.6294 -12.6291 -12.6286 -12.4609 -12.4606 -12.4597 -12.4597 -12.3998 -12.3990 -12.3983 -12.3981 -1.4152 -1.4151 -1.4150 -1.4147 -0.2096 -0.2093 -0.2083 -0.2082 0.3841 0.3855 0.3856 0.3872 0.6628 0.6643 0.6644 0.6685 1.3353 1.3383 1.3406 1.3419 1.6442 1.6463 1.6490 1.6548 1.9669 1.9690 1.9691 1.9712 2.4809 2.4842 2.4876 2.4917 2.5997 2.6045 2.6056 2.6087 2.6505 2.6525 2.6556 2.6570 2.9206 2.9231 2.9259 2.9293 3.2780 3.2809 3.2819 3.2831 9.0487 9.0487 9.0489 9.0489 11.8303 11.8309 11.8310 11.8317 12.0133 12.0146 12.0170 12.0175 12.4923 12.4941 12.4942 12.4947 13.3892 13.3896 13.3920 13.3943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1937-0.0000 ( 12357 PWs) bands (ev): -45.5940 -45.5940 -45.5901 -45.5901 -45.5900 -45.5900 -45.5861 -45.5861 -17.6902 -17.6879 -17.6829 -17.6778 -17.6711 -17.6684 -17.6555 -17.6497 -17.5270 -17.5238 -17.5231 -17.5198 -17.5035 -17.4987 -17.4961 -17.4913 -17.4775 -17.4767 -17.4692 -17.4674 -17.4574 -17.4559 -17.4540 -17.4528 -13.5113 -13.5111 -13.0010 -13.0009 -12.9822 -12.9818 -12.5372 -12.5371 -12.4441 -12.4435 -12.4391 -12.4391 -12.4118 -12.4117 -12.4072 -12.4063 -1.6040 -1.6039 -0.8301 -0.8298 -0.6768 -0.6761 -0.0978 -0.0972 0.3338 0.3355 0.4076 0.4096 0.5319 0.5332 0.6540 0.6540 1.3244 1.3268 1.3819 1.3835 1.4457 1.4505 1.9309 1.9316 2.0634 2.0658 2.1028 2.1032 2.1781 2.1784 2.4247 2.4344 2.4469 2.4488 2.5757 2.5777 2.7900 2.7958 2.8883 2.8884 2.9584 2.9648 2.9824 2.9881 3.1441 3.1442 3.3329 3.3348 8.2434 8.2437 11.0811 11.0815 11.1714 11.1720 11.2656 11.2671 11.6352 11.6368 11.9359 11.9362 12.3119 12.3128 12.4078 12.4089 13.4203 13.4208 13.4576 13.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1937 0.1855 ( 12347 PWs) bands (ev): -45.5937 -45.5937 -45.5916 -45.5916 -45.5885 -45.5885 -45.5864 -45.5864 -17.6893 -17.6870 -17.6844 -17.6801 -17.6695 -17.6642 -17.6581 -17.6521 -17.5268 -17.5249 -17.5214 -17.5203 -17.5027 -17.4985 -17.4954 -17.4920 -17.4784 -17.4751 -17.4721 -17.4678 -17.4571 -17.4556 -17.4540 -17.4527 -13.4618 -13.4616 -13.1632 -13.1631 -12.8265 -12.8260 -12.5708 -12.5703 -12.4614 -12.4603 -12.4396 -12.4381 -12.4151 -12.4140 -12.3992 -12.3979 -1.5346 -1.5343 -1.0791 -1.0785 -0.4336 -0.4333 -0.0832 -0.0824 0.2537 0.2546 0.4708 0.4745 0.6026 0.6042 0.6276 0.6296 1.2083 1.2118 1.4066 1.4102 1.5512 1.5576 1.7971 1.7991 1.9407 1.9423 2.0711 2.0741 2.3068 2.3081 2.4591 2.4695 2.5342 2.5469 2.5895 2.6018 2.7127 2.7165 2.8604 2.8631 2.8979 2.9050 3.0078 3.0125 3.1032 3.1064 3.3362 3.3399 8.5409 8.5412 10.2556 10.2562 11.3354 11.3360 11.6238 11.6253 11.8248 11.8268 12.0421 12.0438 12.3337 12.3361 12.3843 12.3860 13.1045 13.1056 13.4189 13.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1937-0.3710 ( 12356 PWs) bands (ev): -45.5929 -45.5929 -45.5929 -45.5929 -45.5873 -45.5873 -45.5873 -45.5873 -17.6874 -17.6870 -17.6847 -17.6837 -17.6645 -17.6636 -17.6581 -17.6575 -17.5267 -17.5244 -17.5217 -17.5205 -17.5010 -17.4977 -17.4945 -17.4944 -17.4768 -17.4765 -17.4720 -17.4706 -17.4562 -17.4558 -17.4541 -17.4527 -13.3324 -13.3321 -13.3309 -13.3308 -12.6806 -12.6803 -12.6705 -12.6699 -12.4651 -12.4646 -12.4573 -12.4565 -12.4017 -12.4005 -12.3999 -12.3990 -1.3626 -1.3622 -1.3275 -1.3271 -0.2712 -0.2708 -0.1153 -0.1152 0.2848 0.2857 0.4347 0.4368 0.6304 0.6312 0.6673 0.6711 1.2566 1.2572 1.3134 1.3149 1.5834 1.5851 1.6139 1.6153 1.9687 1.9720 2.0488 2.0513 2.4431 2.4484 2.5251 2.5326 2.5386 2.5434 2.6096 2.6154 2.6933 2.6949 2.7412 2.7437 2.8874 2.8911 2.8947 2.8982 3.2266 3.2274 3.2778 3.2798 9.2921 9.2921 9.3073 9.3075 11.5753 11.5756 11.7608 11.7614 11.9164 11.9203 11.9990 12.0001 12.3210 12.3213 12.3966 12.3977 12.9829 12.9831 13.3199 13.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3874-0.0000 ( 12374 PWs) bands (ev): -45.5928 -45.5928 -45.5913 -45.5913 -45.5888 -45.5888 -45.5873 -45.5873 -17.6870 -17.6834 -17.6818 -17.6745 -17.6732 -17.6696 -17.6666 -17.6594 -17.5278 -17.5218 -17.5205 -17.5178 -17.5118 -17.5032 -17.5027 -17.4953 -17.4744 -17.4720 -17.4662 -17.4661 -17.4558 -17.4557 -17.4524 -17.4503 -13.3526 -13.3524 -13.1551 -13.1550 -12.8528 -12.8522 -12.6856 -12.6851 -12.4377 -12.4369 -12.4336 -12.4326 -12.4191 -12.4190 -12.4122 -12.4116 -1.3601 -1.3600 -1.0621 -1.0619 -0.4730 -0.4719 -0.2969 -0.2958 0.4762 0.4783 0.4913 0.4918 0.6017 0.6023 0.6612 0.6617 1.2922 1.2962 1.4064 1.4102 1.4791 1.4797 1.6429 1.6467 1.9871 1.9889 2.0879 2.0881 2.1660 2.1687 2.3203 2.3239 2.4208 2.4215 2.5035 2.5036 2.7826 2.7874 2.7994 2.8013 3.0578 3.0630 3.1280 3.1314 3.1510 3.1585 3.2669 3.2713 9.1624 9.1625 10.2510 10.2513 11.3261 11.3262 11.3302 11.3305 11.6418 11.6423 11.7944 11.7944 12.1888 12.1912 12.3056 12.3057 13.2697 13.2710 13.3615 13.3615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3874 0.1855 ( 12334 PWs) bands (ev): -45.5927 -45.5927 -45.5916 -45.5916 -45.5885 -45.5885 -45.5875 -45.5875 -17.6862 -17.6834 -17.6816 -17.6779 -17.6710 -17.6683 -17.6675 -17.6609 -17.5278 -17.5237 -17.5212 -17.5201 -17.5084 -17.5011 -17.5000 -17.4948 -17.4762 -17.4725 -17.4702 -17.4669 -17.4548 -17.4533 -17.4519 -17.4501 -13.3189 -13.3187 -13.1756 -13.1755 -12.8338 -12.8332 -12.7114 -12.7111 -12.4516 -12.4502 -12.4285 -12.4272 -12.4181 -12.4172 -12.4138 -12.4126 -1.3207 -1.3203 -1.1087 -1.1082 -0.4116 -0.4106 -0.2184 -0.2175 0.4168 0.4181 0.5037 0.5063 0.5677 0.5703 0.6753 0.6763 1.1355 1.1386 1.2999 1.3015 1.5342 1.5368 1.7489 1.7534 1.9023 1.9043 2.0792 2.0844 2.2588 2.2607 2.3751 2.3788 2.4735 2.4786 2.5644 2.5685 2.7390 2.7423 2.7963 2.7993 3.0168 3.0219 3.0603 3.0640 3.1405 3.1460 3.2508 3.2567 9.3844 9.3846 10.3853 10.3856 10.7724 10.7732 11.3443 11.3455 11.7437 11.7457 12.0012 12.0033 12.1909 12.1922 12.3048 12.3077 13.0242 13.0257 13.1868 13.1896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3874-0.3710 ( 12324 PWs) bands (ev): -45.5922 -45.5922 -45.5922 -45.5922 -45.5879 -45.5879 -45.5879 -45.5879 -17.6844 -17.6843 -17.6810 -17.6803 -17.6700 -17.6693 -17.6647 -17.6643 -17.5267 -17.5257 -17.5230 -17.5216 -17.5036 -17.5006 -17.4964 -17.4960 -17.4754 -17.4753 -17.4714 -17.4705 -17.4526 -17.4522 -17.4513 -17.4506 -13.2431 -13.2430 -13.2397 -13.2396 -12.7822 -12.7820 -12.7693 -12.7691 -12.4465 -12.4455 -12.4421 -12.4410 -12.4180 -12.4166 -12.4126 -12.4114 -1.2577 -1.2574 -1.1730 -1.1726 -0.3590 -0.3586 -0.1163 -0.1159 0.3828 0.3846 0.4482 0.4492 0.5779 0.5811 0.6855 0.6857 1.0557 1.0560 1.1252 1.1258 1.6530 1.6549 1.7591 1.7601 1.9439 1.9469 1.9683 1.9722 2.3758 2.3794 2.4065 2.4134 2.5449 2.5545 2.6285 2.6295 2.7272 2.7299 2.7423 2.7430 2.9537 2.9588 3.0110 3.0159 3.1484 3.1502 3.2113 3.2141 9.9425 9.9425 9.9637 9.9640 10.8971 10.8972 10.9744 10.9750 11.9042 11.9053 11.9697 11.9729 12.1871 12.1879 12.3746 12.3749 12.9978 12.9982 13.0470 13.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 12358 PWs) bands (ev): -45.5933 -45.5933 -45.5918 -45.5918 -45.5884 -45.5884 -45.5868 -45.5868 -17.6890 -17.6890 -17.6854 -17.6854 -17.6656 -17.6656 -17.6580 -17.6580 -17.5288 -17.5288 -17.5272 -17.5272 -17.4981 -17.4981 -17.4944 -17.4944 -17.4750 -17.4750 -17.4705 -17.4705 -17.4548 -17.4548 -17.4534 -17.4534 -13.3933 -13.3933 -13.1809 -13.1809 -12.7963 -12.7963 -12.6025 -12.6025 -12.4530 -12.4530 -12.4374 -12.4374 -12.4304 -12.4304 -12.4264 -12.4264 -1.5046 -1.5046 -1.1625 -1.1625 -0.3815 -0.3815 -0.1062 -0.1062 0.4352 0.4352 0.4963 0.4963 0.5934 0.5934 0.6881 0.6881 1.0726 1.0726 1.4478 1.4478 1.4990 1.4990 1.5475 1.5475 1.9004 1.9004 1.9586 1.9586 2.4569 2.4569 2.5168 2.5168 2.5487 2.5487 2.6057 2.6057 2.7764 2.7764 2.8240 2.8240 3.0061 3.0061 3.0366 3.0366 3.0481 3.0481 3.2573 3.2573 8.9276 8.9276 10.2284 10.2284 11.1110 11.1110 11.3640 11.3640 11.5030 11.5030 11.8422 11.8422 12.0140 12.0140 12.3401 12.3401 13.5383 13.5383 13.5811 13.5811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1855 ( 12369 PWs) bands (ev): -45.5931 -45.5931 -45.5921 -45.5921 -45.5881 -45.5881 -45.5870 -45.5870 -17.6885 -17.6883 -17.6859 -17.6850 -17.6662 -17.6643 -17.6601 -17.6594 -17.5291 -17.5284 -17.5259 -17.5250 -17.5020 -17.4994 -17.4959 -17.4956 -17.4738 -17.4734 -17.4706 -17.4679 -17.4556 -17.4555 -17.4537 -17.4531 -13.3566 -13.3563 -13.2013 -13.2011 -12.7847 -12.7847 -12.6446 -12.6439 -12.4609 -12.4608 -12.4436 -12.4435 -12.4196 -12.4193 -12.4114 -12.4112 -1.4686 -1.4684 -1.2378 -1.2378 -0.2760 -0.2760 -0.0993 -0.0986 0.4283 0.4288 0.5337 0.5338 0.6318 0.6321 0.6425 0.6436 1.0605 1.0616 1.3629 1.3633 1.5703 1.5726 1.5788 1.5800 1.9341 1.9351 1.9424 1.9436 2.3354 2.3390 2.4381 2.4394 2.5832 2.5839 2.6040 2.6043 2.6947 2.6970 2.7825 2.7847 2.9066 2.9093 2.9229 2.9233 3.2623 3.2633 3.3714 3.3719 9.1611 9.1617 10.2906 10.2906 10.7197 10.7212 11.2802 11.2813 11.5740 11.5757 11.8412 11.8438 12.2790 12.2794 12.5868 12.5881 13.2916 13.2947 13.3739 13.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3710 ( 12338 PWs) bands (ev): -45.5926 -45.5926 -45.5926 -45.5926 -45.5875 -45.5875 -45.5875 -45.5875 -17.6877 -17.6872 -17.6863 -17.6855 -17.6642 -17.6637 -17.6624 -17.6620 -17.5284 -17.5269 -17.5252 -17.5243 -17.5030 -17.5007 -17.4990 -17.4973 -17.4722 -17.4710 -17.4695 -17.4679 -17.4562 -17.4555 -17.4541 -17.4533 -13.2717 -13.2717 -13.2716 -13.2713 -12.7287 -12.7282 -12.7282 -12.7276 -12.4550 -12.4550 -12.4532 -12.4531 -12.4092 -12.4088 -12.4068 -12.4067 -1.3694 -1.3692 -1.3690 -1.3688 -0.1330 -0.1325 -0.1324 -0.1321 0.4612 0.4631 0.4643 0.4657 0.6785 0.6800 0.6817 0.6859 1.1344 1.1348 1.1358 1.1360 1.6596 1.6614 1.6617 1.6639 1.9203 1.9224 1.9231 1.9238 2.3251 2.3303 2.3316 2.3318 2.5292 2.5301 2.5352 2.5364 2.6901 2.6909 2.6979 2.6983 2.9183 2.9191 2.9249 2.9260 3.3940 3.3953 3.3963 3.3967 9.7553 9.7553 9.7559 9.7561 10.9010 10.9017 10.9019 10.9025 11.7949 11.7963 11.7964 11.7976 12.5985 12.5990 12.6001 12.6010 13.1898 13.1906 13.1950 13.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1937-0.0000 ( 12350 PWs) bands (ev): -45.5928 -45.5928 -45.5913 -45.5913 -45.5888 -45.5888 -45.5873 -45.5873 -17.6888 -17.6862 -17.6858 -17.6823 -17.6705 -17.6656 -17.6642 -17.6585 -17.5305 -17.5288 -17.5254 -17.5238 -17.5052 -17.5015 -17.5012 -17.4974 -17.4713 -17.4711 -17.4678 -17.4658 -17.4556 -17.4539 -17.4527 -17.4526 -13.3373 -13.3370 -13.1292 -13.1287 -12.8501 -12.8499 -12.6609 -12.6605 -12.4502 -12.4499 -12.4411 -12.4410 -12.4311 -12.4311 -12.4300 -12.4295 -1.4091 -1.4088 -1.0684 -1.0679 -0.5297 -0.5295 -0.2889 -0.2887 0.5689 0.5717 0.5748 0.5763 0.6522 0.6557 0.6971 0.6972 1.2433 1.2454 1.2989 1.3041 1.4494 1.4559 1.5546 1.5550 2.0137 2.0171 2.0581 2.0608 2.2632 2.2635 2.3425 2.3450 2.3928 2.3949 2.5581 2.5606 2.7414 2.7425 2.8835 2.8837 3.0328 3.0362 3.0849 3.0856 3.0884 3.0893 3.2632 3.2639 9.2182 9.2190 10.4118 10.4132 11.0848 11.0851 11.1923 11.1931 11.4847 11.4853 11.8601 11.8603 11.9103 11.9106 12.1057 12.1065 13.6084 13.6090 13.7200 13.7207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1937 0.1855 ( 12357 PWs) bands (ev): -45.5926 -45.5926 -45.5916 -45.5916 -45.5885 -45.5885 -45.5875 -45.5875 -17.6883 -17.6865 -17.6855 -17.6829 -17.6701 -17.6656 -17.6648 -17.6599 -17.5307 -17.5297 -17.5244 -17.5243 -17.5053 -17.5034 -17.4981 -17.4963 -17.4739 -17.4720 -17.4681 -17.4654 -17.4555 -17.4542 -17.4520 -17.4516 -13.3029 -13.3025 -13.1524 -13.1520 -12.8269 -12.8265 -12.6893 -12.6887 -12.4680 -12.4676 -12.4530 -12.4523 -12.4228 -12.4221 -12.4175 -12.4170 -1.3728 -1.3723 -1.1475 -1.1469 -0.4124 -0.4121 -0.2503 -0.2497 0.4884 0.4902 0.6180 0.6203 0.6581 0.6592 0.7138 0.7180 1.1190 1.1199 1.2593 1.2632 1.5353 1.5366 1.5998 1.6035 1.9146 1.9180 2.0491 2.0535 2.2460 2.2516 2.3312 2.3348 2.4993 2.5036 2.5156 2.5226 2.7861 2.7880 2.8380 2.8404 2.8881 2.8952 2.9402 2.9436 3.2528 3.2541 3.3497 3.3517 9.4241 9.4250 10.4570 10.4583 10.7919 10.7935 11.1976 11.1978 11.5439 11.5443 11.6886 11.6902 12.1814 12.1828 12.2650 12.2670 13.2725 13.2739 13.4924 13.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1937-0.3710 ( 12366 PWs) bands (ev): -45.5922 -45.5922 -45.5922 -45.5922 -45.5879 -45.5879 -45.5879 -45.5879 -17.6874 -17.6872 -17.6847 -17.6840 -17.6686 -17.6678 -17.6630 -17.6627 -17.5303 -17.5296 -17.5259 -17.5250 -17.5032 -17.5023 -17.4976 -17.4976 -17.4736 -17.4734 -17.4680 -17.4679 -17.4542 -17.4540 -17.4516 -17.4512 -13.2236 -13.2232 -13.2218 -13.2217 -12.7637 -12.7635 -12.7571 -12.7569 -12.4712 -12.4709 -12.4650 -12.4645 -12.4168 -12.4167 -12.4144 -12.4142 -1.2874 -1.2871 -1.2628 -1.2624 -0.2945 -0.2942 -0.2100 -0.2099 0.4400 0.4418 0.5459 0.5460 0.7235 0.7248 0.7820 0.7880 1.0819 1.0836 1.0914 1.0920 1.5906 1.5916 1.6945 1.6957 1.8427 1.8451 2.0032 2.0073 2.2688 2.2765 2.3275 2.3313 2.5072 2.5097 2.5646 2.5653 2.7188 2.7226 2.7405 2.7437 2.8979 2.8999 2.9102 2.9119 3.3488 3.3500 3.3685 3.3705 9.9368 9.9375 9.9687 9.9690 10.9601 10.9605 10.9799 10.9802 11.6503 11.6505 11.7041 11.7060 12.2745 12.2753 12.2897 12.2912 13.1561 13.1568 13.4031 13.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3874-0.0000 ( 12373 PWs) bands (ev): -45.5916 -45.5916 -45.5901 -45.5901 -45.5901 -45.5901 -45.5886 -45.5886 -17.6856 -17.6828 -17.6803 -17.6772 -17.6760 -17.6735 -17.6708 -17.6656 -17.5304 -17.5259 -17.5218 -17.5181 -17.5149 -17.5103 -17.5100 -17.5051 -17.4666 -17.4645 -17.4609 -17.4607 -17.4565 -17.4556 -17.4527 -17.4514 -13.1880 -13.1874 -12.9998 -12.9994 -12.9902 -12.9894 -12.8113 -12.8106 -12.4449 -12.4445 -12.4431 -12.4428 -12.4337 -12.4335 -12.4331 -12.4328 -1.1640 -1.1637 -0.8453 -0.8445 -0.8438 -0.8437 -0.5782 -0.5776 0.7155 0.7177 0.7354 0.7397 0.7925 0.7998 0.8111 0.8128 1.2160 1.2271 1.3688 1.3791 1.3990 1.4051 1.4693 1.4765 1.9399 1.9432 2.0156 2.0178 2.1047 2.1058 2.1360 2.1373 2.3971 2.3981 2.5942 2.5951 2.5978 2.5986 2.7525 2.7529 3.1554 3.1556 3.1575 3.1578 3.1711 3.1751 3.2498 3.2519 9.9064 9.9074 10.6458 10.6465 10.7898 10.7916 11.0551 11.0557 11.5247 11.5258 11.6534 11.6539 11.7648 11.7655 11.8709 11.8731 13.6764 13.6765 13.6858 13.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3874 0.1855 ( 12362 PWs) bands (ev): -45.5915 -45.5915 -45.5906 -45.5906 -45.5895 -45.5895 -45.5887 -45.5887 -17.6855 -17.6837 -17.6810 -17.6795 -17.6744 -17.6733 -17.6699 -17.6664 -17.5317 -17.5294 -17.5239 -17.5230 -17.5114 -17.5081 -17.5028 -17.5005 -17.4709 -17.4690 -17.4638 -17.4624 -17.4544 -17.4534 -17.4505 -17.4496 -13.1627 -13.1622 -13.0480 -13.0479 -12.9299 -12.9294 -12.8212 -12.8206 -12.4652 -12.4647 -12.4507 -12.4497 -12.4380 -12.4375 -12.4314 -12.4308 -1.1353 -1.1347 -0.9529 -0.9521 -0.6935 -0.6929 -0.5224 -0.5215 0.6301 0.6309 0.6843 0.6857 0.7973 0.8001 0.8066 0.8101 1.1910 1.1953 1.2261 1.2332 1.4287 1.4330 1.6196 1.6201 1.8146 1.8174 2.0196 2.0246 2.1244 2.1295 2.1935 2.1987 2.4327 2.4371 2.5395 2.5430 2.6964 2.7000 2.7632 2.7659 3.0703 3.0744 3.1065 3.1102 3.2085 3.2108 3.2703 3.2748 10.0654 10.0663 10.7413 10.7420 10.8515 10.8534 11.0231 11.0247 11.3437 11.3451 11.6011 11.6023 11.7865 11.7882 11.9136 11.9161 13.3881 13.3894 13.5797 13.5806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3874-0.3710 ( 12368 PWs) bands (ev): -45.5911 -45.5911 -45.5911 -45.5911 -45.5890 -45.5890 -45.5890 -45.5890 -17.6849 -17.6849 -17.6816 -17.6810 -17.6736 -17.6730 -17.6683 -17.6681 -17.5310 -17.5307 -17.5283 -17.5275 -17.5044 -17.5028 -17.5005 -17.4999 -17.4711 -17.4711 -17.4683 -17.4680 -17.4511 -17.4508 -17.4498 -17.4495 -13.1082 -13.1078 -13.1020 -13.1018 -12.8682 -12.8682 -12.8556 -12.8555 -12.4745 -12.4741 -12.4651 -12.4643 -12.4394 -12.4387 -12.4360 -12.4356 -1.0988 -1.0984 -0.9963 -0.9957 -0.6159 -0.6153 -0.4509 -0.4507 0.5516 0.5530 0.5996 0.5999 0.8097 0.8097 0.8140 0.8165 1.1253 1.1253 1.1728 1.1740 1.4872 1.4872 1.6698 1.6701 1.8041 1.8062 1.9196 1.9220 2.1826 2.1848 2.2157 2.2185 2.5122 2.5122 2.5237 2.5243 2.7402 2.7407 2.7546 2.7550 3.0291 3.0342 3.0689 3.0736 3.2334 3.2365 3.2601 3.2637 10.4372 10.4380 10.4823 10.4827 11.0005 11.0007 11.0881 11.0885 11.3453 11.3463 11.3941 11.3949 11.7823 11.7837 11.8818 11.8832 13.3311 13.3320 13.4198 13.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3266 ev ! total energy = -670.58799991 Ry Harris-Foulkes estimate = -670.58799991 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -393.14848422 Ry hartree contribution = 243.76332079 Ry xc contribution = -131.06270786 Ry ewald contribution = -390.14012861 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file NaAlO2.save init_run : 14.00s CPU 7.36s WALL ( 1 calls) electrons : 715.21s CPU 437.99s WALL ( 1 calls) Called by init_run: wfcinit : 12.70s CPU 6.58s WALL ( 1 calls) potinit : 0.25s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 580.25s CPU 367.01s WALL ( 26 calls) sum_band : 125.24s CPU 65.39s WALL ( 26 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 27 calls) v_h : 0.02s CPU 0.02s WALL ( 27 calls) v_xc : 0.39s CPU 0.20s WALL ( 27 calls) newd : 8.72s CPU 5.03s WALL ( 27 calls) mix_rho : 0.50s CPU 0.27s WALL ( 26 calls) Called by c_bands: init_us_2 : 3.10s CPU 1.59s WALL ( 1431 calls) cegterg : 548.92s CPU 350.78s WALL ( 702 calls) Called by sum_band: sum_band:bec : 14.63s CPU 7.43s WALL ( 702 calls) addusdens : 3.54s CPU 2.36s WALL ( 26 calls) Called by *egterg: h_psi : 365.65s CPU 209.45s WALL ( 2941 calls) s_psi : 41.29s CPU 25.71s WALL ( 2941 calls) g_psi : 0.86s CPU 0.55s WALL ( 2212 calls) cdiaghg : 70.20s CPU 62.97s WALL ( 2914 calls) cegterg:over : 19.74s CPU 17.18s WALL ( 2212 calls) cegterg:upda : 24.35s CPU 16.89s WALL ( 2212 calls) cegterg:last : 5.58s CPU 5.43s WALL ( 702 calls) cdiaghg:chol : 3.94s CPU 3.77s WALL ( 2914 calls) cdiaghg:inve : 3.14s CPU 2.70s WALL ( 2914 calls) cdiaghg:para : 5.16s CPU 4.85s WALL ( 5828 calls) Called by h_psi: h_psi:vloc : 278.22s CPU 156.57s WALL ( 2941 calls) h_psi:vnl : 85.14s CPU 51.68s WALL ( 2941 calls) add_vuspsi : 44.11s CPU 26.59s WALL ( 2941 calls) General routines calbec : 62.65s CPU 36.15s WALL ( 3643 calls) fft : 0.94s CPU 0.54s WALL ( 821 calls) ffts : 0.24s CPU 0.11s WALL ( 212 calls) fftw : 333.50s CPU 184.18s WALL ( 987556 calls) interpolate : 0.42s CPU 0.22s WALL ( 212 calls) Parallel routines fft_scatter : 138.16s CPU 79.80s WALL ( 988589 calls) PWSCF : 12m16.80s CPU 7m35.26s WALL This run was terminated on: 6:18:15 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=