Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:41:51 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 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 64 53 15 2856 2139 320 Max 65 54 17 2861 2166 324 Sum 3117 2577 735 137243 103273 15437 bravais-lattice index = 14 lattice parameter (alat) = 11.0182 a.u. unit-cell volume = 1393.1816 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 11.018216 celldm(2)= 1.000000 celldm(3)= 1.047424 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.105894 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.105894 0.994377 0.000000 ) a(3) = ( 0.000000 0.000000 1.047424 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.106493 -0.000000 ) b(2) = ( 0.000000 1.005654 -0.000000 ) b(3) = ( 0.000000 0.000000 0.954723 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) ( -0.5237121 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5237121 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 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 0.2386808), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4773616), wk = 0.0156250 k( 4) = ( 0.0000000 0.2514136 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2514136 0.2386808), wk = 0.0625000 k( 6) = ( 0.0000000 0.2514136 -0.4773616), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5028272 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5028272 0.2386808), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5028272 -0.4773616), wk = 0.0156250 k( 10) = ( 0.2500000 0.0266232 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0266232 0.2386808), wk = 0.0625000 k( 12) = ( 0.2500000 0.0266232 -0.4773616), wk = 0.0312500 k( 13) = ( 0.2500000 0.2780368 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2780368 0.2386808), wk = 0.0625000 k( 15) = ( 0.2500000 0.2780368 -0.4773616), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4762040 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4762040 0.2386808), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4762040 -0.4773616), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2247904 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2247904 0.2386808), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2247904 -0.4773616), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0532464 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0532464 0.2386808), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0532464 -0.4773616), wk = 0.0156250 k( 25) = ( -0.5000000 0.1981672 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1981672 0.2386808), wk = 0.0625000 k( 27) = ( -0.5000000 0.1981672 -0.4773616), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5560736 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5560736 0.2386808), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5560736 -0.4773616), 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: 137243 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 103273 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 548, 106) NL pseudopotentials 0.80 Mb ( 274, 192) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2859) G-vector shells 0.01 Mb ( 1462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 548, 424) Each subspace H/S matrix 2.74 Mb ( 424, 424) Each matrix 0.62 Mb ( 192, 2, 106) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 87.96690, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 46.8 secs per-process dynamical memory: 67.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 7.1 total cpu time spent up to now is 152.4 secs total energy = -855.26101001 Ry Harris-Foulkes estimate = -855.27740820 Ry estimated scf accuracy < 0.04999027 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 181.0 secs total energy = -855.25907088 Ry Harris-Foulkes estimate = -855.26516340 Ry estimated scf accuracy < 0.02563054 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 3.2 total cpu time spent up to now is 215.6 secs total energy = -855.22600501 Ry Harris-Foulkes estimate = -855.29497375 Ry estimated scf accuracy < 3.48784756 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 3.0 total cpu time spent up to now is 249.4 secs total energy = -855.26261238 Ry Harris-Foulkes estimate = -855.26290915 Ry estimated scf accuracy < 0.00283543 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-06, avg # of iterations = 1.4 total cpu time spent up to now is 275.6 secs total energy = -855.26271093 Ry Harris-Foulkes estimate = -855.26273221 Ry estimated scf accuracy < 0.00057008 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 304.5 secs total energy = -855.26273209 Ry Harris-Foulkes estimate = -855.26274148 Ry estimated scf accuracy < 0.00011957 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.0 total cpu time spent up to now is 333.1 secs total energy = -855.26272239 Ry Harris-Foulkes estimate = -855.26275848 Ry estimated scf accuracy < 0.00151336 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.0 total cpu time spent up to now is 361.6 secs total energy = -855.26274196 Ry Harris-Foulkes estimate = -855.26274263 Ry estimated scf accuracy < 0.00000214 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.9 total cpu time spent up to now is 398.1 secs total energy = -855.26274265 Ry Harris-Foulkes estimate = -855.26274247 Ry estimated scf accuracy < 0.00000068 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 426.7 secs total energy = -855.26274273 Ry Harris-Foulkes estimate = -855.26274271 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 454.3 secs total energy = -855.26274275 Ry Harris-Foulkes estimate = -855.26274274 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 485.7 secs total energy = -855.26274276 Ry Harris-Foulkes estimate = -855.26274276 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 513.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12929 PWs) bands (ev): -45.0192 -45.0192 -45.0168 -45.0168 -45.0166 -45.0166 -45.0145 -45.0145 -17.0899 -17.0899 -17.0798 -17.0798 -17.0795 -17.0795 -17.0636 -17.0636 -16.9227 -16.9227 -16.9132 -16.9132 -16.9101 -16.9101 -16.8984 -16.8984 -16.8904 -16.8904 -16.8875 -16.8875 -16.8814 -16.8814 -16.8793 -16.8793 -5.4028 -5.4028 -5.2808 -5.2808 -5.2345 -5.2345 -5.2067 -5.2067 -5.2055 -5.2055 -5.1764 -5.1764 -5.1614 -5.1614 -5.1460 -5.1460 -3.2958 -3.2958 -3.2715 -3.2715 -3.1469 -3.1469 -3.1076 -3.1076 -3.0763 -3.0763 -3.0307 -3.0307 -2.9891 -2.9891 -2.9582 -2.9582 -2.9451 -2.9451 -2.8729 -2.8729 -2.7390 -2.7390 -2.7301 -2.7301 -1.1312 -1.1312 1.6568 1.6568 1.8475 1.8475 3.2179 3.2179 5.6948 5.6948 6.3754 6.3754 6.9578 6.9578 7.2262 7.2262 7.8819 7.8819 7.9299 7.9299 8.6005 8.6005 9.0341 9.0341 9.9096 9.9096 10.5670 10.5670 11.8310 11.8310 11.9301 11.9301 12.1499 12.1499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2387 ( 12924 PWs) bands (ev): -45.0188 -45.0188 -45.0169 -45.0169 -45.0165 -45.0165 -45.0148 -45.0148 -17.0884 -17.0884 -17.0814 -17.0814 -17.0770 -17.0770 -17.0659 -17.0659 -16.9213 -16.9213 -16.9142 -16.9142 -16.9069 -16.9069 -16.8967 -16.8967 -16.8921 -16.8921 -16.8875 -16.8875 -16.8824 -16.8824 -16.8821 -16.8821 -5.3385 -5.3385 -5.2693 -5.2693 -5.2303 -5.2303 -5.2062 -5.2062 -5.2013 -5.2013 -5.1799 -5.1799 -5.1600 -5.1600 -5.1480 -5.1480 -3.2764 -3.2764 -3.2250 -3.2250 -3.1335 -3.1335 -3.1107 -3.1107 -3.0790 -3.0790 -3.0216 -3.0216 -3.0020 -3.0020 -2.9925 -2.9925 -2.9210 -2.9210 -2.8796 -2.8796 -2.8166 -2.8166 -2.7912 -2.7912 -0.9033 -0.9033 0.9440 0.9440 2.0386 2.0386 2.9390 2.9390 5.7854 5.7854 6.6133 6.6133 6.9049 6.9049 7.3789 7.3789 7.6087 7.6087 8.1984 8.1984 8.9449 8.9449 9.5264 9.5264 10.5545 10.5545 10.7716 10.7716 11.2727 11.2727 11.9973 11.9973 12.0627 12.0627 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 0.7815 0.7815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4774 ( 12890 PWs) bands (ev): -45.0179 -45.0179 -45.0179 -45.0179 -45.0156 -45.0156 -45.0156 -45.0156 -17.0848 -17.0848 -17.0848 -17.0848 -17.0715 -17.0715 -17.0715 -17.0715 -16.9175 -16.9175 -16.9175 -16.9175 -16.8993 -16.8993 -16.8993 -16.8993 -16.8905 -16.8905 -16.8905 -16.8905 -16.8841 -16.8841 -16.8841 -16.8841 -5.2606 -5.2606 -5.2606 -5.2606 -5.2168 -5.2168 -5.2168 -5.2168 -5.1939 -5.1939 -5.1939 -5.1939 -5.1539 -5.1539 -5.1539 -5.1539 -3.1957 -3.1957 -3.1957 -3.1957 -3.1161 -3.1161 -3.1161 -3.1161 -3.0587 -3.0587 -3.0587 -3.0587 -3.0079 -3.0079 -3.0079 -3.0079 -2.9306 -2.9306 -2.9306 -2.9306 -2.8592 -2.8592 -2.8592 -2.8592 -0.1885 -0.1885 -0.1885 -0.1885 2.5155 2.5155 2.5155 2.5155 5.8012 5.8012 5.8012 5.8012 7.4054 7.4054 7.4054 7.4054 8.2736 8.2736 8.2736 8.2736 9.9753 9.9753 9.9753 9.9753 10.9558 10.9558 10.9558 10.9558 11.2943 11.2943 11.2943 11.2943 11.8099 11.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3381 0.3381 0.3381 0.3381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2514-0.0000 ( 12905 PWs) bands (ev): -45.0189 -45.0189 -45.0176 -45.0176 -45.0159 -45.0159 -45.0147 -45.0147 -17.0891 -17.0891 -17.0835 -17.0835 -17.0753 -17.0753 -17.0655 -17.0655 -16.9218 -16.9218 -16.9162 -16.9162 -16.9065 -16.9065 -16.8988 -16.8988 -16.8915 -16.8915 -16.8888 -16.8888 -16.8806 -16.8806 -16.8793 -16.8793 -5.4028 -5.4028 -5.2799 -5.2799 -5.2301 -5.2301 -5.2084 -5.2084 -5.2034 -5.2034 -5.1770 -5.1770 -5.1647 -5.1647 -5.1447 -5.1447 -3.2982 -3.2982 -3.2730 -3.2730 -3.1344 -3.1344 -3.0980 -3.0980 -3.0672 -3.0672 -3.0394 -3.0394 -3.0003 -3.0003 -2.9809 -2.9809 -2.9460 -2.9460 -2.8682 -2.8682 -2.7449 -2.7449 -2.7083 -2.7083 -0.9290 -0.9290 0.8665 0.8665 2.5512 2.5512 3.3378 3.3378 5.5933 5.5933 6.1128 6.1128 6.3602 6.3602 6.8590 6.8590 7.3081 7.3081 8.5941 8.5941 9.1957 9.1957 9.3505 9.3505 9.9857 9.9857 10.6971 10.6971 11.5676 11.5676 12.2957 12.2957 12.4191 12.4191 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 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 0.2514 0.2387 ( 12900 PWs) bands (ev): -45.0186 -45.0186 -45.0174 -45.0174 -45.0160 -45.0160 -45.0150 -45.0150 -17.0876 -17.0876 -17.0829 -17.0829 -17.0752 -17.0752 -17.0676 -17.0676 -16.9206 -16.9206 -16.9150 -16.9150 -16.9057 -16.9057 -16.8966 -16.8966 -16.8930 -16.8930 -16.8888 -16.8888 -16.8825 -16.8825 -16.8812 -16.8812 -5.3385 -5.3385 -5.2695 -5.2695 -5.2296 -5.2296 -5.2049 -5.2049 -5.2007 -5.2007 -5.1805 -5.1805 -5.1609 -5.1609 -5.1465 -5.1465 -3.2766 -3.2766 -3.2269 -3.2269 -3.1318 -3.1318 -3.1028 -3.1028 -3.0875 -3.0875 -3.0291 -3.0291 -3.0012 -3.0012 -2.9744 -2.9744 -2.9303 -2.9303 -2.8926 -2.8926 -2.8141 -2.8141 -2.7788 -2.7788 -0.7028 -0.7028 0.8022 0.8022 1.9179 1.9179 2.8733 2.8733 5.7729 5.7729 6.3330 6.3330 7.0666 7.0666 7.3843 7.3843 7.9378 7.9378 8.0315 8.0315 8.5630 8.5630 9.2781 9.2781 10.2438 10.2438 11.0523 11.0523 11.5047 11.5047 11.7860 11.7860 12.1642 12.1642 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 0.7067 0.7067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2514-0.4774 ( 12914 PWs) bands (ev): -45.0178 -45.0178 -45.0178 -45.0178 -45.0157 -45.0157 -45.0157 -45.0157 -17.0845 -17.0845 -17.0844 -17.0844 -17.0725 -17.0725 -17.0720 -17.0720 -16.9173 -16.9173 -16.9170 -16.9170 -16.8999 -16.8999 -16.8999 -16.8999 -16.8920 -16.8920 -16.8892 -16.8892 -16.8853 -16.8853 -16.8832 -16.8832 -5.2627 -5.2627 -5.2613 -5.2613 -5.2182 -5.2182 -5.2179 -5.2179 -5.1917 -5.1917 -5.1909 -5.1909 -5.1537 -5.1537 -5.1523 -5.1523 -3.1923 -3.1923 -3.1916 -3.1916 -3.1304 -3.1304 -3.1276 -3.1276 -3.0591 -3.0591 -3.0571 -3.0571 -2.9966 -2.9966 -2.9960 -2.9960 -2.9275 -2.9275 -2.9266 -2.9266 -2.8683 -2.8683 -2.8622 -2.8622 -0.0134 -0.0134 -0.0133 -0.0133 2.1224 2.1224 2.1240 2.1240 6.2181 6.2181 6.2202 6.2202 7.1532 7.1532 7.1679 7.1679 8.3524 8.3524 8.4021 8.4021 9.3771 9.3771 9.4269 9.4269 10.5222 10.5222 10.5656 10.5656 11.0781 11.0781 11.0836 11.0836 12.7857 12.7857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5028 0.0000 ( 12912 PWs) bands (ev): -45.0184 -45.0184 -45.0183 -45.0183 -45.0152 -45.0152 -45.0151 -45.0151 -17.0873 -17.0873 -17.0863 -17.0863 -17.0709 -17.0709 -17.0696 -17.0696 -16.9196 -16.9196 -16.9194 -16.9194 -16.9026 -16.9026 -16.9008 -16.9008 -16.8924 -16.8924 -16.8901 -16.8901 -16.8802 -16.8802 -16.8792 -16.8792 -5.4028 -5.4028 -5.2792 -5.2792 -5.2244 -5.2244 -5.2080 -5.2080 -5.2037 -5.2037 -5.1784 -5.1784 -5.1680 -5.1680 -5.1437 -5.1437 -3.3009 -3.3009 -3.2741 -3.2741 -3.1156 -3.1156 -3.0766 -3.0766 -3.0627 -3.0627 -3.0593 -3.0593 -3.0365 -3.0365 -2.9653 -2.9653 -2.9564 -2.9564 -2.8677 -2.8677 -2.7519 -2.7519 -2.6881 -2.6881 -0.5867 -0.5867 0.2698 0.2698 2.9910 2.9910 3.4825 3.4825 5.2297 5.2297 6.0024 6.0024 6.1883 6.1883 6.6081 6.6081 6.7154 6.7154 8.8771 8.8771 9.4989 9.4989 9.6096 9.6096 10.6001 10.6001 11.1963 11.1963 11.4115 11.4115 11.8391 11.8391 12.1305 12.1309 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5028 0.2387 ( 12910 PWs) bands (ev): -45.0181 -45.0181 -45.0181 -45.0181 -45.0155 -45.0155 -45.0154 -45.0154 -17.0860 -17.0860 -17.0851 -17.0851 -17.0721 -17.0721 -17.0709 -17.0709 -16.9197 -16.9197 -16.9160 -16.9160 -16.9046 -16.9046 -16.8965 -16.8965 -16.8942 -16.8942 -16.8901 -16.8901 -16.8825 -16.8825 -16.8807 -16.8807 -5.3385 -5.3385 -5.2697 -5.2697 -5.2290 -5.2290 -5.2036 -5.2036 -5.2000 -5.2000 -5.1813 -5.1813 -5.1619 -5.1619 -5.1449 -5.1449 -3.2768 -3.2768 -3.2285 -3.2285 -3.1240 -3.1240 -3.1115 -3.1115 -3.0878 -3.0878 -3.0324 -3.0324 -2.9814 -2.9814 -2.9661 -2.9661 -2.9569 -2.9569 -2.8962 -2.8962 -2.8167 -2.8167 -2.7655 -2.7655 -0.3702 -0.3702 0.4153 0.4153 2.1997 2.1997 2.4564 2.4564 6.2672 6.2672 6.3451 6.3451 6.6943 6.6943 7.0075 7.0075 7.4711 7.4711 8.5538 8.5538 8.9729 8.9729 9.0121 9.0121 9.3580 9.3580 10.7837 10.7837 12.0224 12.0224 12.7695 12.7695 13.1169 13.1169 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5028-0.4774 ( 12908 PWs) bands (ev): -45.0178 -45.0178 -45.0178 -45.0178 -45.0157 -45.0157 -45.0157 -45.0157 -17.0840 -17.0840 -17.0840 -17.0840 -17.0731 -17.0731 -17.0731 -17.0731 -16.9167 -16.9167 -16.9167 -16.9167 -16.9006 -16.9006 -16.9006 -16.9006 -16.8910 -16.8910 -16.8910 -16.8910 -16.8839 -16.8839 -16.8839 -16.8839 -5.2634 -5.2634 -5.2634 -5.2634 -5.2191 -5.2191 -5.2191 -5.2191 -5.1891 -5.1891 -5.1891 -5.1891 -5.1521 -5.1521 -5.1521 -5.1521 -3.1875 -3.1875 -3.1875 -3.1875 -3.1400 -3.1400 -3.1400 -3.1400 -3.0566 -3.0566 -3.0566 -3.0566 -2.9923 -2.9923 -2.9923 -2.9923 -2.9149 -2.9149 -2.9149 -2.9149 -2.8756 -2.8756 -2.8756 -2.8756 0.2294 0.2294 0.2294 0.2294 1.6914 1.6914 1.6914 1.6914 6.7219 6.7219 6.7219 6.7219 7.3151 7.3151 7.3151 7.3151 8.0667 8.0667 8.0667 8.0667 8.3241 8.3241 8.3241 8.3241 10.6071 10.6071 10.6071 10.6071 12.5165 12.5166 12.5166 12.5167 12.8720 12.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0266-0.0000 ( 12905 PWs) bands (ev): -45.0189 -45.0189 -45.0176 -45.0176 -45.0159 -45.0159 -45.0147 -45.0147 -17.0891 -17.0891 -17.0835 -17.0835 -17.0753 -17.0753 -17.0655 -17.0655 -16.9218 -16.9218 -16.9162 -16.9162 -16.9065 -16.9065 -16.8988 -16.8988 -16.8915 -16.8915 -16.8888 -16.8888 -16.8806 -16.8806 -16.8793 -16.8793 -5.4028 -5.4028 -5.2799 -5.2799 -5.2301 -5.2301 -5.2084 -5.2084 -5.2034 -5.2034 -5.1770 -5.1770 -5.1647 -5.1647 -5.1447 -5.1447 -3.2982 -3.2982 -3.2730 -3.2730 -3.1344 -3.1344 -3.0980 -3.0980 -3.0672 -3.0672 -3.0394 -3.0394 -3.0003 -3.0003 -2.9809 -2.9809 -2.9460 -2.9460 -2.8682 -2.8682 -2.7449 -2.7449 -2.7083 -2.7083 -0.9290 -0.9290 0.8665 0.8665 2.5512 2.5512 3.3378 3.3378 5.5933 5.5933 6.1128 6.1128 6.3602 6.3602 6.8590 6.8590 7.3081 7.3081 8.5941 8.5941 9.1957 9.1957 9.3505 9.3505 9.9857 9.9857 10.6971 10.6971 11.5676 11.5676 12.2957 12.2957 12.4191 12.4191 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 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 0.0266 0.2387 ( 12900 PWs) bands (ev): -45.0186 -45.0186 -45.0174 -45.0174 -45.0160 -45.0160 -45.0150 -45.0150 -17.0876 -17.0876 -17.0829 -17.0829 -17.0752 -17.0752 -17.0676 -17.0676 -16.9206 -16.9206 -16.9150 -16.9150 -16.9057 -16.9057 -16.8966 -16.8966 -16.8930 -16.8930 -16.8888 -16.8888 -16.8825 -16.8825 -16.8812 -16.8812 -5.3385 -5.3385 -5.2695 -5.2695 -5.2296 -5.2296 -5.2049 -5.2049 -5.2007 -5.2007 -5.1805 -5.1805 -5.1609 -5.1609 -5.1465 -5.1465 -3.2766 -3.2766 -3.2269 -3.2269 -3.1318 -3.1318 -3.1028 -3.1028 -3.0875 -3.0875 -3.0291 -3.0291 -3.0012 -3.0012 -2.9744 -2.9744 -2.9303 -2.9303 -2.8926 -2.8926 -2.8141 -2.8141 -2.7788 -2.7788 -0.7028 -0.7028 0.8022 0.8022 1.9179 1.9179 2.8733 2.8733 5.7729 5.7729 6.3330 6.3330 7.0666 7.0666 7.3843 7.3843 7.9378 7.9378 8.0315 8.0315 8.5630 8.5630 9.2781 9.2781 10.2438 10.2438 11.0523 11.0523 11.5047 11.5047 11.7860 11.7860 12.1642 12.1642 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 0.7067 0.7067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0266-0.4774 ( 12914 PWs) bands (ev): -45.0178 -45.0178 -45.0178 -45.0178 -45.0157 -45.0157 -45.0157 -45.0157 -17.0845 -17.0845 -17.0844 -17.0844 -17.0725 -17.0725 -17.0720 -17.0720 -16.9173 -16.9173 -16.9170 -16.9170 -16.8999 -16.8999 -16.8999 -16.8999 -16.8920 -16.8920 -16.8892 -16.8892 -16.8853 -16.8853 -16.8832 -16.8832 -5.2627 -5.2627 -5.2613 -5.2613 -5.2182 -5.2182 -5.2179 -5.2179 -5.1917 -5.1917 -5.1909 -5.1909 -5.1537 -5.1537 -5.1523 -5.1523 -3.1923 -3.1923 -3.1916 -3.1916 -3.1304 -3.1304 -3.1276 -3.1276 -3.0591 -3.0591 -3.0571 -3.0571 -2.9966 -2.9966 -2.9960 -2.9960 -2.9275 -2.9275 -2.9266 -2.9266 -2.8683 -2.8683 -2.8622 -2.8622 -0.0134 -0.0134 -0.0133 -0.0133 2.1224 2.1224 2.1240 2.1240 6.2181 6.2181 6.2202 6.2202 7.1532 7.1532 7.1679 7.1679 8.3524 8.3524 8.4021 8.4021 9.3771 9.3771 9.4269 9.4269 10.5222 10.5222 10.5656 10.5656 11.0781 11.0781 11.0836 11.0836 12.7857 12.7857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2780-0.0000 ( 12865 PWs) bands (ev): -45.0190 -45.0190 -45.0170 -45.0170 -45.0165 -45.0165 -45.0145 -45.0145 -17.0897 -17.0897 -17.0800 -17.0800 -17.0783 -17.0783 -17.0659 -17.0659 -16.9233 -16.9233 -16.9119 -16.9119 -16.9094 -16.9094 -16.8977 -16.8977 -16.8933 -16.8933 -16.8882 -16.8882 -16.8816 -16.8816 -16.8783 -16.8783 -5.4027 -5.4027 -5.2792 -5.2792 -5.2243 -5.2243 -5.2089 -5.2089 -5.2028 -5.2028 -5.1784 -5.1784 -5.1678 -5.1678 -5.1436 -5.1436 -3.3007 -3.3007 -3.2739 -3.2739 -3.1154 -3.1154 -3.0765 -3.0765 -3.0627 -3.0627 -3.0597 -3.0597 -3.0365 -3.0365 -2.9654 -2.9654 -2.9560 -2.9560 -2.8680 -2.8680 -2.7520 -2.7520 -2.6886 -2.6886 -0.6672 -0.6672 0.4285 0.4285 2.9836 2.9836 3.4635 3.4635 5.0095 5.0095 5.3920 5.3920 6.1397 6.1397 6.7549 6.7549 8.2501 8.2501 8.9415 8.9415 8.9993 8.9993 9.2929 9.2929 10.5699 10.5699 10.9052 10.9052 11.3070 11.3070 11.6556 11.6556 12.1046 12.1046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2780 0.2387 ( 12931 PWs) bands (ev): -45.0186 -45.0186 -45.0169 -45.0169 -45.0166 -45.0166 -45.0149 -45.0149 -17.0881 -17.0881 -17.0805 -17.0805 -17.0775 -17.0775 -17.0681 -17.0681 -16.9213 -16.9213 -16.9130 -16.9130 -16.9069 -16.9069 -16.8970 -16.8970 -16.8927 -16.8927 -16.8901 -16.8901 -16.8828 -16.8828 -16.8805 -16.8805 -5.3386 -5.3386 -5.2698 -5.2698 -5.2291 -5.2291 -5.2041 -5.2041 -5.1993 -5.1993 -5.1812 -5.1812 -5.1619 -5.1619 -5.1450 -5.1450 -3.2768 -3.2768 -3.2282 -3.2282 -3.1237 -3.1237 -3.1115 -3.1115 -3.0880 -3.0880 -3.0325 -3.0325 -2.9828 -2.9828 -2.9646 -2.9646 -2.9568 -2.9568 -2.8968 -2.8968 -2.8169 -2.8169 -2.7660 -2.7660 -0.4434 -0.4434 0.5342 0.5342 2.1401 2.1401 2.6031 2.6031 5.2916 5.2916 6.3901 6.3901 6.8396 6.8396 7.3946 7.3946 7.5714 7.5714 8.4066 8.4066 9.3026 9.3026 9.5649 9.5649 9.9068 9.9068 10.7805 10.7805 11.5384 11.5384 12.4782 12.4782 12.8168 12.8169 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 0.5295 0.5295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2780-0.4774 ( 12938 PWs) bands (ev): -45.0178 -45.0178 -45.0178 -45.0178 -45.0158 -45.0158 -45.0158 -45.0158 -17.0842 -17.0842 -17.0842 -17.0842 -17.0730 -17.0730 -17.0730 -17.0730 -16.9168 -16.9168 -16.9168 -16.9168 -16.9005 -16.9005 -16.9005 -16.9005 -16.8911 -16.8911 -16.8911 -16.8911 -16.8838 -16.8838 -16.8838 -16.8838 -5.2635 -5.2635 -5.2635 -5.2635 -5.2192 -5.2192 -5.2192 -5.2192 -5.1890 -5.1890 -5.1890 -5.1890 -5.1521 -5.1521 -5.1521 -5.1521 -3.1875 -3.1875 -3.1875 -3.1875 -3.1397 -3.1397 -3.1397 -3.1397 -3.0566 -3.0566 -3.0566 -3.0566 -2.9921 -2.9921 -2.9921 -2.9921 -2.9159 -2.9159 -2.9159 -2.9159 -2.8755 -2.8755 -2.8755 -2.8755 0.1905 0.1905 0.1905 0.1905 1.8059 1.8059 1.8059 1.8059 6.0725 6.0725 6.0725 6.0725 7.2849 7.2849 7.2849 7.2849 8.0559 8.0559 8.0559 8.0559 9.7604 9.7604 9.7604 9.7604 10.7380 10.7380 10.7380 10.7380 11.9602 11.9602 11.9602 11.9602 12.4292 12.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4762 0.0000 ( 12879 PWs) bands (ev): -45.0187 -45.0187 -45.0177 -45.0177 -45.0159 -45.0159 -45.0147 -45.0147 -17.0889 -17.0889 -17.0834 -17.0834 -17.0737 -17.0737 -17.0687 -17.0687 -16.9228 -16.9228 -16.9146 -16.9146 -16.9052 -16.9052 -16.8992 -16.8992 -16.8941 -16.8941 -16.8893 -16.8893 -16.8818 -16.8818 -16.8772 -16.8772 -5.4025 -5.4025 -5.2791 -5.2791 -5.2298 -5.2298 -5.2061 -5.2061 -5.2043 -5.2043 -5.1796 -5.1796 -5.1610 -5.1610 -5.1435 -5.1435 -3.2992 -3.2992 -3.2759 -3.2759 -3.1321 -3.1321 -3.0913 -3.0913 -3.0664 -3.0664 -3.0416 -3.0416 -3.0012 -3.0012 -2.9787 -2.9787 -2.9471 -2.9471 -2.8723 -2.8723 -2.7496 -2.7496 -2.7071 -2.7071 -0.5292 -0.5292 0.5759 0.5759 2.4404 2.4404 3.5092 3.5092 4.8510 4.8510 5.6060 5.6060 6.1359 6.1359 6.6040 6.6040 8.1643 8.1643 8.7553 8.7553 9.0673 9.0673 9.3550 9.3550 9.4806 9.4806 10.7219 10.7219 12.0711 12.0711 12.9225 12.9225 13.2707 13.2707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4762 0.2387 ( 12899 PWs) bands (ev): -45.0184 -45.0184 -45.0175 -45.0175 -45.0160 -45.0160 -45.0151 -45.0151 -17.0872 -17.0872 -17.0828 -17.0828 -17.0745 -17.0745 -17.0704 -17.0704 -16.9209 -16.9209 -16.9138 -16.9138 -16.9057 -16.9057 -16.8972 -16.8972 -16.8937 -16.8937 -16.8911 -16.8911 -16.8826 -16.8826 -16.8796 -16.8796 -5.3384 -5.3384 -5.2686 -5.2686 -5.2283 -5.2283 -5.2058 -5.2058 -5.1995 -5.1995 -5.1823 -5.1823 -5.1577 -5.1577 -5.1448 -5.1448 -3.2755 -3.2755 -3.2296 -3.2296 -3.1296 -3.1296 -3.0985 -3.0985 -3.0842 -3.0842 -3.0300 -3.0300 -2.9983 -2.9983 -2.9714 -2.9714 -2.9383 -2.9383 -2.8986 -2.8986 -2.8173 -2.8173 -2.7821 -2.7821 -0.3197 -0.3197 0.6845 0.6845 1.9920 1.9920 2.5632 2.5632 5.1226 5.1226 5.5311 5.5311 6.9019 6.9019 7.2056 7.2056 7.7259 7.7259 8.2371 8.2371 9.0242 9.0242 10.1006 10.1006 10.5483 10.5483 11.5825 11.5825 11.9933 11.9933 12.5280 12.5280 12.6992 12.6992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4762-0.4774 ( 12900 PWs) bands (ev): -45.0177 -45.0177 -45.0177 -45.0177 -45.0158 -45.0158 -45.0158 -45.0158 -17.0840 -17.0840 -17.0835 -17.0835 -17.0741 -17.0741 -17.0733 -17.0733 -16.9172 -16.9172 -16.9157 -16.9157 -16.9029 -16.9029 -16.8991 -16.8991 -16.8927 -16.8927 -16.8905 -16.8905 -16.8833 -16.8833 -16.8833 -16.8833 -5.2626 -5.2626 -5.2612 -5.2612 -5.2169 -5.2169 -5.2163 -5.2163 -5.1926 -5.1926 -5.1918 -5.1918 -5.1514 -5.1514 -5.1499 -5.1499 -3.1874 -3.1874 -3.1871 -3.1871 -3.1296 -3.1296 -3.1268 -3.1268 -3.0553 -3.0553 -3.0552 -3.0552 -2.9994 -2.9994 -2.9974 -2.9974 -2.9293 -2.9293 -2.9291 -2.9291 -2.8776 -2.8776 -2.8713 -2.8713 0.2974 0.2974 0.2974 0.2974 1.8283 1.8283 1.8302 1.8302 5.6632 5.6632 5.6656 5.6656 6.2700 6.2700 6.2742 6.2742 9.1729 9.1729 9.2635 9.2635 9.9465 9.9465 10.0454 10.0454 10.8336 10.8336 10.8472 10.8472 12.7518 12.7518 12.8020 12.8020 12.9542 12.9542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2248-0.0000 ( 12871 PWs) bands (ev): -45.0185 -45.0185 -45.0182 -45.0182 -45.0152 -45.0152 -45.0151 -45.0151 -17.0869 -17.0869 -17.0867 -17.0867 -17.0720 -17.0720 -17.0684 -17.0684 -16.9207 -16.9207 -16.9181 -16.9181 -16.9032 -16.9032 -16.9006 -16.9006 -16.8916 -16.8916 -16.8907 -16.8907 -16.8811 -16.8811 -16.8777 -16.8777 -5.4024 -5.4024 -5.2799 -5.2799 -5.2343 -5.2343 -5.2064 -5.2064 -5.2046 -5.2046 -5.1779 -5.1779 -5.1585 -5.1585 -5.1446 -5.1446 -3.2966 -3.2966 -3.2751 -3.2751 -3.1448 -3.1448 -3.1016 -3.1016 -3.0746 -3.0746 -3.0327 -3.0327 -2.9889 -2.9889 -2.9549 -2.9549 -2.9465 -2.9465 -2.8777 -2.8777 -2.7426 -2.7426 -2.7294 -2.7294 -0.8330 -0.8330 1.5305 1.5305 1.5769 1.5769 3.3767 3.3767 5.5504 5.5504 5.7046 5.7046 6.4519 6.4519 7.1617 7.1617 7.8083 7.8083 8.1262 8.1262 8.5347 8.5347 9.0090 9.0090 9.8503 9.8503 11.5034 11.5034 12.0162 12.0162 12.3509 12.3509 12.5916 12.5916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2248 0.2387 ( 12904 PWs) bands (ev): -45.0182 -45.0182 -45.0180 -45.0180 -45.0154 -45.0154 -45.0154 -45.0154 -17.0859 -17.0859 -17.0853 -17.0853 -17.0730 -17.0730 -17.0700 -17.0700 -16.9201 -16.9201 -16.9158 -16.9158 -16.9050 -16.9050 -16.8966 -16.8966 -16.8934 -16.8934 -16.8908 -16.8908 -16.8822 -16.8822 -16.8802 -16.8802 -5.3384 -5.3384 -5.2682 -5.2682 -5.2294 -5.2294 -5.2066 -5.2066 -5.2002 -5.2002 -5.1817 -5.1817 -5.1572 -5.1572 -5.1461 -5.1461 -3.2753 -3.2753 -3.2282 -3.2282 -3.1317 -3.1317 -3.1056 -3.1056 -3.0754 -3.0754 -3.0250 -3.0250 -3.0001 -3.0001 -2.9887 -2.9887 -2.9243 -2.9243 -2.8875 -2.8875 -2.8165 -2.8165 -2.7969 -2.7969 -0.6146 -0.6146 1.0904 1.0904 1.7275 1.7275 2.7445 2.7445 5.4260 5.4260 5.7922 5.7922 6.6623 6.6623 7.3139 7.3139 7.8953 7.8953 8.2022 8.2022 8.9796 8.9796 9.6663 9.6663 10.4494 10.4494 11.3131 11.3131 12.0054 12.0054 12.2802 12.2802 12.7300 12.7300 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2248-0.4774 ( 12914 PWs) bands (ev): -45.0178 -45.0178 -45.0178 -45.0178 -45.0157 -45.0157 -45.0157 -45.0157 -17.0844 -17.0844 -17.0839 -17.0839 -17.0736 -17.0736 -17.0724 -17.0724 -16.9177 -16.9177 -16.9160 -16.9160 -16.9025 -16.9025 -16.8986 -16.8986 -16.8912 -16.8912 -16.8912 -16.8912 -16.8844 -16.8844 -16.8828 -16.8828 -5.2619 -5.2619 -5.2591 -5.2591 -5.2153 -5.2153 -5.2145 -5.2145 -5.1960 -5.1960 -5.1944 -5.1944 -5.1531 -5.1531 -5.1501 -5.1501 -3.1922 -3.1922 -3.1912 -3.1912 -3.1184 -3.1184 -3.1123 -3.1123 -3.0577 -3.0577 -3.0541 -3.0541 -3.0087 -3.0087 -3.0068 -3.0068 -2.9364 -2.9364 -2.9346 -2.9346 -2.8733 -2.8733 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0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0532 0.0000 ( 12912 PWs) bands (ev): -45.0184 -45.0184 -45.0183 -45.0183 -45.0152 -45.0152 -45.0151 -45.0151 -17.0873 -17.0873 -17.0863 -17.0863 -17.0709 -17.0709 -17.0696 -17.0696 -16.9196 -16.9196 -16.9194 -16.9194 -16.9026 -16.9026 -16.9008 -16.9008 -16.8924 -16.8924 -16.8901 -16.8901 -16.8802 -16.8802 -16.8792 -16.8792 -5.4028 -5.4028 -5.2792 -5.2792 -5.2244 -5.2244 -5.2080 -5.2080 -5.2037 -5.2037 -5.1784 -5.1784 -5.1680 -5.1680 -5.1437 -5.1437 -3.3009 -3.3009 -3.2741 -3.2741 -3.1156 -3.1156 -3.0766 -3.0766 -3.0627 -3.0627 -3.0593 -3.0593 -3.0365 -3.0365 -2.9653 -2.9653 -2.9564 -2.9564 -2.8677 -2.8677 -2.7519 -2.7519 -2.6881 -2.6881 -0.5867 -0.5867 0.2698 0.2698 2.9910 2.9910 3.4825 3.4825 5.2297 5.2297 6.0024 6.0024 6.1883 6.1883 6.6081 6.6081 6.7154 6.7154 8.8771 8.8771 9.4989 9.4989 9.6096 9.6096 10.6001 10.6001 11.1963 11.1963 11.4115 11.4115 11.8391 11.8391 12.1307 12.1310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.5561 0.2387 ( 12876 PWs) bands (ev): -45.0185 -45.0185 -45.0168 -45.0168 -45.0167 -45.0167 -45.0149 -45.0149 -17.0877 -17.0877 -17.0798 -17.0798 -17.0777 -17.0777 -17.0704 -17.0704 -16.9215 -16.9215 -16.9118 -16.9118 -16.9069 -16.9069 -16.8978 -16.8978 -16.8947 -16.8947 -16.8906 -16.8906 -16.8830 -16.8830 -16.8786 -16.8786 -5.3383 -5.3383 -5.2671 -5.2671 -5.2286 -5.2286 -5.2066 -5.2066 -5.1991 -5.1991 -5.1835 -5.1835 -5.1541 -5.1541 -5.1446 -5.1446 -3.2741 -3.2741 -3.2306 -3.2306 -3.1299 -3.1299 -3.1006 -3.1006 -3.0708 -3.0708 -3.0261 -3.0261 -3.0019 -3.0019 -2.9850 -2.9850 -2.9285 -2.9285 -2.8959 -2.8959 -2.8169 -2.8169 -2.8023 -2.8023 -0.2619 -0.2619 1.2193 1.2193 1.5140 1.5140 2.6215 2.6215 4.6233 4.6233 5.3573 5.3573 6.2274 6.2274 6.7678 6.7678 7.6708 7.6708 9.0171 9.0171 10.0532 10.0532 10.2901 10.2901 10.5691 10.5691 12.6451 12.6451 12.7260 12.7260 13.0571 13.0571 13.1243 13.1244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5561-0.4774 ( 12948 PWs) bands (ev): -45.0177 -45.0177 -45.0177 -45.0177 -45.0159 -45.0159 -45.0159 -45.0159 -17.0835 -17.0835 -17.0835 -17.0835 -17.0745 -17.0745 -17.0745 -17.0745 -16.9164 -16.9164 -16.9164 -16.9164 -16.9019 -16.9019 -16.9019 -16.9019 -16.8917 -16.8917 -16.8917 -16.8917 -16.8828 -16.8828 -16.8828 -16.8828 -5.2604 -5.2604 -5.2604 -5.2604 -5.2131 -5.2131 -5.2131 -5.2131 -5.1964 -5.1964 -5.1964 -5.1964 -5.1493 -5.1493 -5.1493 -5.1493 -3.1871 -3.1871 -3.1871 -3.1871 -3.1149 -3.1149 -3.1149 -3.1149 -3.0510 -3.0510 -3.0510 -3.0510 -3.0106 -3.0106 -3.0106 -3.0106 -2.9409 -2.9409 -2.9409 -2.9409 -2.8743 -2.8743 -2.8743 -2.8743 0.3719 0.3719 0.3719 0.3719 1.9836 1.9836 1.9836 1.9836 5.2042 5.2042 5.2042 5.2042 5.5183 5.5183 5.5183 5.5183 10.1663 10.1663 10.1663 10.1663 11.0351 11.0351 11.0351 11.0351 11.5629 11.5629 11.5629 11.5629 12.4611 12.4611 12.4611 12.4611 13.4738 13.4738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.3962 ev ! total energy = -855.26274277 Ry Harris-Foulkes estimate = -855.26274276 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -421.24350996 Ry hartree contribution = 258.42456714 Ry xc contribution = -188.15674750 Ry ewald contribution = -504.28673260 Ry smearing contrib. (-TS) = -0.00031986 Ry convergence has been achieved in 13 iterations Writing output data file NaTl.save init_run : 13.12s CPU 24.68s WALL ( 1 calls) electrons : 455.67s CPU 466.94s WALL ( 1 calls) Called by init_run: wfcinit : 9.13s CPU 10.26s WALL ( 1 calls) potinit : 0.42s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 396.73s CPU 405.97s WALL ( 14 calls) sum_band : 52.68s CPU 53.27s WALL ( 14 calls) v_of_rho : 0.39s CPU 1.16s WALL ( 14 calls) v_h : 0.07s CPU 0.07s WALL ( 14 calls) v_xc : 0.32s CPU 0.85s WALL ( 14 calls) newd : 5.80s CPU 6.11s WALL ( 14 calls) mix_rho : 0.41s CPU 1.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.82s WALL ( 870 calls) cegterg : 382.46s CPU 391.50s WALL ( 420 calls) Called by sum_band: sum_band:bec : 4.10s CPU 4.14s WALL ( 420 calls) addusdens : 2.17s CPU 2.17s WALL ( 14 calls) Called by *egterg: h_psi : 193.95s CPU 196.18s WALL ( 1594 calls) s_psi : 21.52s CPU 21.60s WALL ( 1594 calls) g_psi : 0.47s CPU 0.46s WALL ( 1144 calls) cdiaghg : 96.81s CPU 96.75s WALL ( 1534 calls) cegterg:over : 31.66s CPU 31.55s WALL ( 1144 calls) cegterg:upda : 11.29s CPU 11.46s WALL ( 1144 calls) cegterg:last : 6.79s CPU 6.86s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 150.07s CPU 151.34s WALL ( 1594 calls) h_psi:vnl : 43.16s CPU 44.05s WALL ( 1594 calls) add_vuspsi : 17.78s CPU 18.17s WALL ( 1594 calls) General routines calbec : 35.95s CPU 36.46s WALL ( 2014 calls) fft : 0.85s CPU 2.20s WALL ( 428 calls) ffts : 0.08s CPU 0.12s WALL ( 112 calls) fftw : 170.97s CPU 171.56s WALL ( 506600 calls) interpolate : 0.24s CPU 0.30s WALL ( 112 calls) Parallel routines fft_scatter : 79.81s CPU 80.61s WALL ( 507140 calls) PWSCF : 8m 4.42s CPU 8m58.87s WALL This run was terminated on: 16:50:49 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=