Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:22: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 59 16 6141 2924 400 Max 99 60 17 6145 2951 406 Sum 7065 4319 1157 442327 211513 29059 bravais-lattice index = 14 lattice parameter (alat) = 15.2264 a.u. unit-cell volume = 3454.4255 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 15.226397 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.124182 celldm(5)= 0.124182 celldm(6)= 0.124182 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.124182 0.992259 0.000000 ) a(3) = ( 0.124182 0.109610 0.986187 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.125151 -0.112012 ) b(2) = ( 0.000000 1.007801 -0.112012 ) b(3) = ( 0.000000 0.000000 1.014007 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3380022), wk = 0.0740741 k( 3) = ( 0.0000000 0.3359337 -0.0373373), wk = 0.0740741 k( 4) = ( 0.0000000 0.3359337 0.3006649), wk = 0.0740741 k( 5) = ( 0.0000000 0.3359337 -0.3753395), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0417170 -0.0373373), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0417170 0.3006649), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0417170 -0.3753395), wk = 0.0740741 k( 9) = ( 0.3333333 0.2942166 -0.0746746), wk = 0.0740741 k( 10) = ( 0.3333333 0.2942166 0.2633276), wk = 0.0740741 k( 11) = ( 0.3333333 0.2942166 -0.4126768), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3776507 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3776507 0.3380022), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3776507 -0.3380022), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 442327 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 211513 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.60 Mb ( 748, 228) NL pseudopotentials 1.76 Mb ( 374, 308) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6143) G-vector shells 0.04 Mb ( 5433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.41 Mb ( 748, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 2.14 Mb ( 308, 2, 228) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000018 0.000000 Initial potential from superposition of free atoms starting charge 189.95023, renormalised to 190.00000 Starting wfc are 190 randomized atomic wfcs + 38 random wfc total cpu time spent up to now is 13.2 secs per-process dynamical memory: 98.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.3 total cpu time spent up to now is 74.4 secs total energy = -2279.62725686 Ry Harris-Foulkes estimate = -2279.84802120 Ry estimated scf accuracy < 0.31821774 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 4.8 total cpu time spent up to now is 106.3 secs total energy = -2279.52652308 Ry Harris-Foulkes estimate = -2280.06502744 Ry estimated scf accuracy < 1.69916386 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 4.2 total cpu time spent up to now is 134.8 secs total energy = -2279.77230169 Ry Harris-Foulkes estimate = -2279.79755086 Ry estimated scf accuracy < 0.06335410 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 3.4 total cpu time spent up to now is 161.0 secs total energy = -2279.78394265 Ry Harris-Foulkes estimate = -2279.78583698 Ry estimated scf accuracy < 0.00473045 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 5.6 total cpu time spent up to now is 191.3 secs total energy = -2279.78475703 Ry Harris-Foulkes estimate = -2279.78526614 Ry estimated scf accuracy < 0.00113019 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.1 total cpu time spent up to now is 214.3 secs total energy = -2279.78498287 Ry Harris-Foulkes estimate = -2279.78498948 Ry estimated scf accuracy < 0.00001904 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 3.3 total cpu time spent up to now is 243.0 secs total energy = -2279.78498967 Ry Harris-Foulkes estimate = -2279.78499102 Ry estimated scf accuracy < 0.00000492 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 267.9 secs total energy = -2279.78499030 Ry Harris-Foulkes estimate = -2279.78499071 Ry estimated scf accuracy < 0.00000223 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 290.6 secs total energy = -2279.78499048 Ry Harris-Foulkes estimate = -2279.78499056 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 315.5 secs total energy = -2279.78499050 Ry Harris-Foulkes estimate = -2279.78499058 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 337.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26455 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4711 -70.4711 -70.4707 -70.4707 -70.4706 -70.4706 -70.4679 -70.4679 -70.4679 -70.4679 -70.4679 -70.4679 -70.4670 -70.4670 -70.4670 -70.4670 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5766 -37.5766 -37.5758 -37.5758 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1.1848 1.1929 1.1929 1.2811 1.2811 1.3101 1.3101 2.2395 2.2395 2.2448 2.2448 3.0082 3.0082 3.0155 3.0155 3.1436 3.1436 3.1824 3.1824 3.4524 3.4524 3.8980 3.8980 3.9001 3.9001 4.2777 4.2777 4.3374 4.3374 4.5882 4.5882 4.7142 4.7142 4.9261 4.9261 4.9669 4.9669 5.7756 5.7756 6.1907 6.1907 6.2267 6.2267 6.3010 6.3010 6.3284 6.3284 7.2688 7.2688 7.2838 7.2838 7.4250 7.4250 7.5589 7.5589 7.8739 7.8739 7.8988 7.8988 8.2278 8.2278 8.2850 8.2850 8.2908 8.2908 8.7311 8.7311 8.9200 8.9200 8.9200 8.9200 9.0149 9.0149 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3380 ( 26437 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4707 -70.4707 -70.4707 -70.4707 -70.4681 -70.4681 -70.4678 -70.4678 -70.4677 -70.4677 -70.4671 -70.4671 -70.4671 -70.4671 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5765 -37.5765 -37.5762 -37.5762 -37.5761 -37.5761 -37.5755 -37.5755 -37.5754 -37.5754 -37.5751 -37.5751 -37.5115 -37.5115 -37.5026 -37.5026 -37.4919 -37.4919 -37.4904 -37.4904 -37.4127 -37.4127 -37.4120 -37.4120 -37.4113 -37.4113 -37.4104 -37.4104 -37.4082 -37.4082 -37.4076 -37.4076 -37.4045 -37.4045 -37.4037 -37.4037 -37.4019 -37.4019 -37.2949 -37.2949 -37.2943 -37.2943 -37.2941 -37.2941 -37.2932 -37.2932 -37.2928 -37.2928 -37.2922 -37.2922 -37.2814 -37.2814 -37.2813 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8.2490 8.2490 8.4801 8.4801 8.7647 8.7647 8.9337 8.9337 9.1328 9.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9257 0.9257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3359-0.0373 ( 26437 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4708 -70.4708 -70.4707 -70.4707 -70.4681 -70.4681 -70.4678 -70.4678 -70.4676 -70.4676 -70.4671 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-9.2504 -9.2504 -9.2421 -9.2421 -7.2879 -7.2879 -7.2813 -7.2813 -7.2411 -7.2411 -7.2150 -7.2150 -0.5577 -0.5577 0.2406 0.2406 1.1914 1.1914 1.6156 1.6156 1.7425 1.7425 2.2393 2.2393 2.2623 2.2623 2.4684 2.4684 2.8035 2.8035 3.0332 3.0332 3.4380 3.4380 3.5345 3.5345 3.7577 3.7577 4.3280 4.3280 4.4562 4.4562 4.6195 4.6195 4.7589 4.7589 4.9098 4.9098 5.2853 5.2853 5.3305 5.3305 5.5193 5.5193 5.7629 5.7629 5.8893 5.8893 6.4208 6.4208 6.6840 6.6840 6.9388 6.9388 7.2186 7.2186 7.3805 7.3805 7.4530 7.4530 7.5240 7.5240 7.7267 7.7267 7.9362 7.9362 8.0501 8.0501 8.2490 8.2490 8.4801 8.4801 8.7647 8.7647 8.9337 8.9337 9.1327 9.1328 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3359 0.3007 ( 26450 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4708 -70.4708 -70.4706 -70.4706 -70.4681 -70.4681 -70.4679 -70.4679 -70.4676 -70.4676 -70.4671 -70.4671 -70.4670 -70.4670 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5766 -37.5766 -37.5762 -37.5762 -37.5761 -37.5761 -37.5755 -37.5755 -37.5753 -37.5753 -37.5750 -37.5750 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4126 -37.4126 -37.4122 -37.4122 -37.4113 -37.4113 -37.4103 -37.4103 -37.4083 -37.4083 -37.4074 -37.4074 -37.4044 -37.4044 -37.4037 -37.4037 -37.4019 -37.4019 -37.2949 -37.2949 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6.6097 6.6217 6.6217 6.8101 6.8101 6.8428 6.8428 7.1573 7.1573 7.1869 7.1869 7.4632 7.4632 7.7120 7.7120 7.8066 7.8066 8.1492 8.1492 8.3604 8.3604 8.3731 8.3731 8.6318 8.6318 8.6626 8.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-37.1136 -37.1120 -37.1120 -37.1109 -37.1109 -37.1091 -37.1091 -37.1078 -37.1078 -22.5448 -22.5448 -22.5439 -22.5439 -9.2490 -9.2490 -9.2438 -9.2438 -7.2881 -7.2881 -7.2821 -7.2821 -7.2405 -7.2405 -7.2161 -7.2161 -0.2370 -0.2370 0.3472 0.3472 0.3931 0.3931 1.4815 1.4815 1.9344 1.9344 2.0044 2.0044 2.2117 2.2117 2.4042 2.4042 3.1805 3.1805 3.4469 3.4469 3.6068 3.6068 3.7799 3.7799 3.9751 3.9751 4.0160 4.0160 4.2109 4.2109 4.4386 4.4386 4.7875 4.7875 5.0451 5.0451 5.3937 5.3937 5.4063 5.4063 5.7826 5.7826 5.9240 5.9240 6.3114 6.3114 6.3816 6.3816 6.5867 6.5867 6.8777 6.8777 7.0168 7.0168 7.2145 7.2145 7.2797 7.2797 7.3591 7.3591 7.5706 7.5706 7.8386 7.8386 8.0148 8.0148 8.2156 8.2156 8.3733 8.3733 8.3800 8.3800 8.4686 8.4686 8.6495 8.6495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1069 0.1069 0.0451 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0417-0.0373 ( 26437 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4708 -70.4708 -70.4707 -70.4707 -70.4681 -70.4681 -70.4679 -70.4679 -70.4676 -70.4676 -70.4671 -70.4671 -70.4670 -70.4670 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5765 -37.5765 -37.5762 -37.5762 -37.5761 -37.5761 -37.5755 -37.5755 -37.5754 -37.5754 -37.5751 -37.5751 -37.5115 -37.5115 -37.5026 -37.5026 -37.4919 -37.4919 -37.4904 -37.4904 -37.4127 -37.4127 -37.4121 -37.4121 -37.4113 -37.4113 -37.4104 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4.7589 4.7589 4.9098 4.9098 5.2853 5.2853 5.3305 5.3305 5.5193 5.5193 5.7629 5.7629 5.8893 5.8893 6.4208 6.4208 6.6840 6.6840 6.9388 6.9388 7.2186 7.2186 7.3805 7.3805 7.4530 7.4530 7.5240 7.5240 7.7267 7.7267 7.9362 7.9362 8.0501 8.0501 8.2490 8.2490 8.4801 8.4801 8.7647 8.7647 8.9337 8.9337 9.1327 9.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9257 0.9257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0417 0.3007 ( 26450 PWs) bands (ev): -70.8485 -70.8485 -70.8475 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-37.1202 -37.1202 -37.1195 -37.1195 -37.1187 -37.1187 -37.1176 -37.1176 -37.1168 -37.1168 -37.1154 -37.1154 -37.1141 -37.1141 -37.1117 -37.1117 -37.1116 -37.1116 -37.1090 -37.1090 -37.1074 -37.1074 -22.5448 -22.5448 -22.5439 -22.5439 -9.2494 -9.2494 -9.2434 -9.2434 -7.2912 -7.2912 -7.2788 -7.2788 -7.2404 -7.2404 -7.2165 -7.2165 -0.3530 -0.3530 0.4595 0.4595 0.7139 0.7139 1.0081 1.0081 1.8148 1.8148 2.2893 2.2893 2.3460 2.3460 2.6261 2.6261 2.7878 2.7878 3.1512 3.1512 3.3349 3.3349 3.6618 3.6618 4.1856 4.1856 4.2595 4.2595 4.3633 4.3633 4.7784 4.7784 5.0092 5.0092 5.0360 5.0360 5.2176 5.2176 5.4772 5.4772 5.8711 5.8711 6.2167 6.2167 6.2696 6.2696 6.4388 6.4388 6.6097 6.6097 6.6217 6.6217 6.8101 6.8101 6.8428 6.8428 7.1573 7.1573 7.1869 7.1869 7.4632 7.4632 7.7120 7.7120 7.8066 7.8066 8.1492 8.1492 8.3604 8.3604 8.3731 8.3731 8.6318 8.6318 8.6626 8.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0417-0.3753 ( 26416 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6360 -70.6360 -70.4709 -70.4709 -70.4708 -70.4708 -70.4707 -70.4707 -70.4682 -70.4682 -70.4677 -70.4677 -70.4677 -70.4677 -70.4671 -70.4671 -70.4671 -70.4671 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5764 -37.5764 -37.5764 -37.5764 -37.5762 -37.5762 -37.5753 -37.5753 -37.5752 -37.5752 -37.5752 -37.5752 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4125 -37.4125 -37.4123 -37.4123 -37.4109 -37.4109 -37.4103 -37.4103 -37.4084 -37.4084 -37.4083 -37.4083 -37.4033 -37.4033 -37.4033 -37.4033 -37.4028 -37.4028 -37.2946 -37.2946 -37.2945 -37.2945 -37.2944 -37.2944 -37.2927 -37.2927 -37.2926 -37.2926 -37.2926 -37.2926 -37.2814 -37.2814 -37.2813 -37.2813 -37.2812 -37.2812 -37.2811 -37.2811 -37.2810 -37.2810 -37.2810 -37.2810 -37.1310 -37.1310 -37.1304 -37.1304 -37.1302 -37.1302 -37.1269 -37.1269 -37.1264 -37.1264 -37.1244 -37.1244 -37.1206 -37.1206 -37.1205 -37.1205 -37.1198 -37.1198 -37.1186 -37.1186 -37.1175 -37.1175 -37.1172 -37.1172 -37.1153 -37.1153 -37.1136 -37.1136 -37.1120 -37.1120 -37.1109 -37.1109 -37.1091 -37.1091 -37.1078 -37.1078 -22.5448 -22.5448 -22.5439 -22.5439 -9.2490 -9.2490 -9.2438 -9.2438 -7.2881 -7.2881 -7.2821 -7.2821 -7.2405 -7.2405 -7.2161 -7.2161 -0.2370 -0.2370 0.3472 0.3472 0.3931 0.3931 1.4815 1.4815 1.9344 1.9344 2.0044 2.0044 2.2117 2.2117 2.4042 2.4042 3.1805 3.1805 3.4469 3.4469 3.6068 3.6068 3.7799 3.7799 3.9751 3.9751 4.0160 4.0160 4.2109 4.2109 4.4386 4.4386 4.7875 4.7875 5.0451 5.0451 5.3937 5.3937 5.4064 5.4064 5.7826 5.7826 5.9240 5.9240 6.3114 6.3114 6.3816 6.3816 6.5867 6.5867 6.8777 6.8777 7.0168 7.0168 7.2145 7.2145 7.2797 7.2797 7.3591 7.3591 7.5706 7.5706 7.8386 7.8386 8.0148 8.0148 8.2156 8.2156 8.3733 8.3733 8.3800 8.3800 8.4686 8.4686 8.6496 8.6496 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.0747 ( 26450 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4707 -70.4707 -70.4707 -70.4707 -70.4681 -70.4681 -70.4678 -70.4678 -70.4677 -70.4677 -70.4671 -70.4671 -70.4671 -70.4671 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5766 -37.5766 -37.5762 -37.5762 -37.5761 -37.5761 -37.5755 -37.5755 -37.5753 -37.5753 -37.5750 -37.5750 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4126 -37.4126 -37.4122 -37.4122 -37.4114 -37.4114 -37.4103 -37.4103 -37.4083 -37.4083 -37.4074 -37.4074 -37.4044 -37.4044 -37.4038 -37.4038 -37.4019 -37.4019 -37.2949 -37.2949 -37.2943 -37.2943 -37.2940 -37.2940 -37.2931 -37.2931 -37.2929 -37.2929 -37.2923 -37.2923 -37.2814 -37.2814 -37.2813 -37.2813 -37.2812 -37.2812 -37.2811 -37.2811 -37.2810 -37.2810 -37.2809 -37.2809 -37.1319 -37.1319 -37.1303 -37.1303 -37.1292 -37.1292 -37.1277 -37.1277 -37.1261 -37.1261 -37.1231 -37.1231 -37.1219 -37.1219 -37.1202 -37.1202 -37.1195 -37.1195 -37.1187 -37.1187 -37.1176 -37.1176 -37.1168 -37.1168 -37.1154 -37.1154 -37.1141 -37.1141 -37.1117 -37.1117 -37.1116 -37.1116 -37.1090 -37.1090 -37.1074 -37.1074 -22.5448 -22.5448 -22.5439 -22.5439 -9.2494 -9.2494 -9.2434 -9.2434 -7.2912 -7.2912 -7.2788 -7.2788 -7.2404 -7.2404 -7.2165 -7.2165 -0.3530 -0.3530 0.4594 0.4594 0.7139 0.7139 1.0081 1.0081 1.8148 1.8148 2.2893 2.2893 2.3460 2.3460 2.6261 2.6261 2.7878 2.7878 3.1512 3.1512 3.3349 3.3349 3.6618 3.6618 4.1856 4.1856 4.2595 4.2595 4.3633 4.3633 4.7784 4.7784 5.0092 5.0092 5.0360 5.0360 5.2176 5.2176 5.4772 5.4772 5.8711 5.8711 6.2167 6.2167 6.2696 6.2696 6.4387 6.4387 6.6097 6.6097 6.6217 6.6217 6.8101 6.8101 6.8428 6.8428 7.1573 7.1573 7.1869 7.1869 7.4632 7.4632 7.7120 7.7120 7.8066 7.8066 8.1492 8.1492 8.3604 8.3604 8.3731 8.3731 8.6318 8.6318 8.6626 8.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2942 0.2633 ( 26424 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4711 -70.4711 -70.4707 -70.4707 -70.4706 -70.4706 -70.4679 -70.4679 -70.4679 -70.4679 -70.4679 -70.4679 -70.4670 -70.4670 -70.4670 -70.4670 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5768 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-7.2179 -0.2100 -0.2100 0.7011 0.7011 0.7273 0.7273 1.2619 1.2619 1.2884 1.2884 1.3472 1.3472 1.8633 1.8633 2.8138 2.8138 3.0762 3.0762 3.0984 3.0984 3.9491 3.9491 4.1202 4.1202 4.4148 4.4148 4.4218 4.4218 4.9634 4.9634 4.9792 4.9792 5.3153 5.3153 5.3202 5.3202 5.6024 5.6024 5.6730 5.6730 5.6744 5.6744 6.1033 6.1033 6.1184 6.1184 6.2734 6.2734 6.2780 6.2780 6.3336 6.3336 6.3700 6.3700 6.4786 6.4786 6.4804 6.4804 6.5118 6.5118 7.3606 7.3606 7.4588 7.4588 7.4722 7.4722 7.8577 7.8577 7.8912 7.8912 8.1719 8.1719 8.5925 8.5925 8.9378 8.9378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9744 0.9744 0.9638 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2942-0.4127 ( 26431 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4707 -70.4707 -70.4707 -70.4707 -70.4681 -70.4681 -70.4678 -70.4678 -70.4677 -70.4677 -70.4671 -70.4671 -70.4671 -70.4671 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5766 -37.5766 -37.5762 -37.5762 -37.5761 -37.5761 -37.5755 -37.5755 -37.5754 -37.5754 -37.5749 -37.5749 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4126 -37.4126 -37.4123 -37.4123 -37.4114 -37.4114 -37.4103 -37.4103 -37.4082 -37.4082 -37.4075 -37.4075 -37.4045 -37.4045 -37.4037 -37.4037 -37.4018 -37.4018 -37.2949 -37.2949 -37.2943 -37.2943 -37.2940 -37.2940 -37.2931 -37.2931 -37.2928 -37.2928 -37.2923 -37.2923 -37.2814 -37.2814 -37.2813 -37.2813 -37.2812 -37.2812 -37.2811 -37.2811 -37.2811 -37.2811 -37.2809 -37.2809 -37.1317 -37.1317 -37.1304 -37.1304 -37.1292 -37.1292 -37.1277 -37.1277 -37.1261 -37.1261 -37.1232 -37.1232 -37.1219 -37.1219 -37.1202 -37.1202 -37.1195 -37.1195 -37.1187 -37.1187 -37.1176 -37.1176 -37.1168 -37.1168 -37.1155 -37.1155 -37.1141 -37.1141 -37.1119 -37.1119 -37.1115 -37.1115 -37.1089 -37.1089 -37.1074 -37.1074 -22.5447 -22.5447 -22.5440 -22.5440 -9.2480 -9.2480 -9.2451 -9.2451 -7.2932 -7.2932 -7.2774 -7.2774 -7.2406 -7.2406 -7.2172 -7.2172 0.0094 0.0094 0.4228 0.4228 0.6203 0.6203 0.9266 0.9266 1.3126 1.3126 1.4778 1.4778 2.2827 2.2827 3.1089 3.1089 3.3267 3.3267 3.5207 3.5207 3.7881 3.7881 4.0385 4.0385 4.0813 4.0813 4.1676 4.1676 4.3615 4.3615 4.9023 4.9023 4.9157 4.9157 5.1459 5.1459 5.1635 5.1635 5.3962 5.3962 5.4169 5.4169 5.9854 5.9854 6.2284 6.2284 6.5186 6.5186 6.5395 6.5395 6.8151 6.8151 6.8449 6.8449 7.0661 7.0661 7.1332 7.1332 7.2993 7.2993 7.4595 7.4595 7.5558 7.5558 7.6187 7.6187 7.7207 7.7207 8.0090 8.0090 8.2465 8.2465 8.4110 8.4110 8.5531 8.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0908 0.0908 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3777 0.0000 ( 26416 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6362 -70.6362 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6360 -70.6360 -70.4709 -70.4709 -70.4708 -70.4708 -70.4707 -70.4707 -70.4682 -70.4682 -70.4677 -70.4677 -70.4677 -70.4677 -70.4671 -70.4671 -70.4671 -70.4671 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5764 -37.5764 -37.5763 -37.5763 -37.5762 -37.5762 -37.5753 -37.5753 -37.5752 -37.5752 -37.5752 -37.5752 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4125 -37.4125 -37.4123 -37.4123 -37.4109 -37.4109 -37.4103 -37.4103 -37.4084 -37.4084 -37.4083 -37.4083 -37.4034 -37.4034 -37.4033 -37.4033 -37.4028 -37.4028 -37.2946 -37.2946 -37.2945 -37.2945 -37.2944 -37.2944 -37.2927 -37.2927 -37.2926 -37.2926 -37.2926 -37.2926 -37.2814 -37.2814 -37.2813 -37.2813 -37.2812 -37.2812 -37.2811 -37.2811 -37.2810 -37.2810 -37.2810 -37.2810 -37.1310 -37.1310 -37.1304 -37.1304 -37.1302 -37.1302 -37.1269 -37.1269 -37.1264 -37.1264 -37.1244 -37.1244 -37.1206 -37.1206 -37.1205 -37.1205 -37.1198 -37.1198 -37.1186 -37.1186 -37.1175 -37.1175 -37.1172 -37.1172 -37.1153 -37.1153 -37.1136 -37.1136 -37.1120 -37.1120 -37.1109 -37.1109 -37.1091 -37.1091 -37.1078 -37.1078 -22.5448 -22.5448 -22.5439 -22.5439 -9.2490 -9.2490 -9.2438 -9.2438 -7.2881 -7.2881 -7.2821 -7.2821 -7.2405 -7.2405 -7.2161 -7.2161 -0.2370 -0.2370 0.3472 0.3472 0.3931 0.3931 1.4815 1.4815 1.9344 1.9344 2.0044 2.0044 2.2117 2.2117 2.4042 2.4042 3.1805 3.1805 3.4469 3.4469 3.6068 3.6068 3.7799 3.7799 3.9751 3.9751 4.0160 4.0160 4.2109 4.2109 4.4386 4.4386 4.7875 4.7875 5.0451 5.0451 5.3937 5.3937 5.4064 5.4064 5.7826 5.7826 5.9240 5.9240 6.3114 6.3114 6.3816 6.3816 6.5867 6.5867 6.8777 6.8777 7.0168 7.0168 7.2145 7.2145 7.2796 7.2796 7.3591 7.3591 7.5706 7.5706 7.8386 7.8386 8.0148 8.0148 8.2156 8.2156 8.3733 8.3733 8.3800 8.3800 8.4686 8.4686 8.6496 8.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1070 0.1070 0.0451 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3777 0.3380 ( 26431 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4708 -70.4708 -70.4707 -70.4707 -70.4681 -70.4681 -70.4678 -70.4678 -70.4676 -70.4676 -70.4671 -70.4671 -70.4670 -70.4670 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5766 -37.5766 -37.5762 -37.5762 -37.5760 -37.5760 -37.5755 -37.5755 -37.5754 -37.5754 -37.5749 -37.5749 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4126 -37.4126 -37.4123 -37.4123 -37.4114 -37.4114 -37.4103 -37.4103 -37.4082 -37.4082 -37.4075 -37.4075 -37.4045 -37.4045 -37.4037 -37.4037 -37.4018 -37.4018 -37.2949 -37.2949 -37.2943 -37.2943 -37.2940 -37.2940 -37.2931 -37.2931 -37.2928 -37.2928 -37.2923 -37.2923 -37.2814 -37.2814 -37.2813 -37.2813 -37.2812 -37.2812 -37.2811 -37.2811 -37.2811 -37.2811 -37.2809 -37.2809 -37.1317 -37.1317 -37.1304 -37.1304 -37.1292 -37.1292 -37.1277 -37.1277 -37.1261 -37.1261 -37.1232 -37.1232 -37.1219 -37.1219 -37.1202 -37.1202 -37.1195 -37.1195 -37.1187 -37.1187 -37.1176 -37.1176 -37.1168 -37.1168 -37.1155 -37.1155 -37.1141 -37.1141 -37.1119 -37.1119 -37.1115 -37.1115 -37.1089 -37.1089 -37.1074 -37.1074 -22.5447 -22.5447 -22.5440 -22.5440 -9.2480 -9.2480 -9.2451 -9.2451 -7.2932 -7.2932 -7.2774 -7.2774 -7.2406 -7.2406 -7.2172 -7.2172 0.0094 0.0094 0.4228 0.4228 0.6203 0.6203 0.9266 0.9266 1.3126 1.3126 1.4778 1.4778 2.2827 2.2827 3.1089 3.1089 3.3267 3.3267 3.5207 3.5207 3.7881 3.7881 4.0385 4.0385 4.0813 4.0813 4.1676 4.1676 4.3615 4.3615 4.9023 4.9023 4.9157 4.9157 5.1459 5.1459 5.1635 5.1635 5.3962 5.3962 5.4169 5.4169 5.9854 5.9854 6.2284 6.2284 6.5186 6.5186 6.5395 6.5395 6.8151 6.8151 6.8449 6.8449 7.0661 7.0661 7.1332 7.1332 7.2993 7.2993 7.4595 7.4595 7.5558 7.5558 7.6187 7.6187 7.7207 7.7207 8.0090 8.0090 8.2465 8.2465 8.4110 8.4110 8.5531 8.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0908 0.0908 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3777-0.3380 ( 26431 PWs) bands (ev): -70.8485 -70.8485 -70.8475 -70.8475 -70.6362 -70.6362 -70.6361 -70.6361 -70.6361 -70.6361 -70.6360 -70.6360 -70.6360 -70.6360 -70.6359 -70.6359 -70.4710 -70.4710 -70.4708 -70.4708 -70.4707 -70.4707 -70.4681 -70.4681 -70.4679 -70.4679 -70.4676 -70.4676 -70.4671 -70.4671 -70.4670 -70.4670 -70.4667 -70.4667 -37.7902 -37.7902 -37.7856 -37.7856 -37.5766 -37.5766 -37.5762 -37.5762 -37.5761 -37.5761 -37.5755 -37.5755 -37.5754 -37.5754 -37.5749 -37.5749 -37.5115 -37.5115 -37.5026 -37.5026 -37.4918 -37.4918 -37.4905 -37.4905 -37.4125 -37.4125 -37.4124 -37.4124 -37.4114 -37.4114 -37.4103 -37.4103 -37.4082 -37.4082 -37.4075 -37.4075 -37.4045 -37.4045 -37.4037 -37.4037 -37.4018 -37.4018 -37.2949 -37.2949 -37.2943 -37.2943 -37.2940 -37.2940 -37.2931 -37.2931 -37.2928 -37.2928 -37.2923 -37.2923 -37.2814 -37.2814 -37.2813 -37.2813 -37.2812 -37.2812 -37.2811 -37.2811 -37.2811 -37.2811 -37.2809 -37.2809 -37.1317 -37.1317 -37.1304 -37.1304 -37.1292 -37.1292 -37.1277 -37.1277 -37.1261 -37.1261 -37.1232 -37.1232 -37.1219 -37.1219 -37.1202 -37.1202 -37.1195 -37.1195 -37.1187 -37.1187 -37.1176 -37.1176 -37.1168 -37.1168 -37.1155 -37.1155 -37.1141 -37.1141 -37.1119 -37.1119 -37.1115 -37.1115 -37.1089 -37.1089 -37.1074 -37.1074 -22.5447 -22.5447 -22.5440 -22.5440 -9.2480 -9.2480 -9.2451 -9.2451 -7.2932 -7.2932 -7.2774 -7.2774 -7.2406 -7.2406 -7.2172 -7.2172 0.0094 0.0094 0.4228 0.4228 0.6203 0.6203 0.9266 0.9266 1.3127 1.3127 1.4778 1.4778 2.2827 2.2827 3.1089 3.1089 3.3267 3.3267 3.5207 3.5207 3.7881 3.7881 4.0385 4.0385 4.0813 4.0813 4.1676 4.1676 4.3615 4.3615 4.9024 4.9024 4.9157 4.9157 5.1459 5.1459 5.1635 5.1635 5.3962 5.3962 5.4169 5.4169 5.9854 5.9854 6.2284 6.2284 6.5186 6.5186 6.5395 6.5395 6.8151 6.8151 6.8449 6.8449 7.0661 7.0661 7.1332 7.1332 7.2993 7.2993 7.4595 7.4595 7.5558 7.5558 7.6187 7.6187 7.7207 7.7207 8.0090 8.0090 8.2465 8.2465 8.4110 8.4110 8.5531 8.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0908 0.0908 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3648 ev ! total energy = -2279.78499054 Ry Harris-Foulkes estimate = -2279.78499054 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1925.06510320 Ry hartree contribution = 932.49810483 Ry xc contribution = -338.71139270 Ry ewald contribution = -948.50601714 Ry smearing contrib. (-TS) = -0.00058233 Ry convergence has been achieved in 11 iterations Writing output data file Ba2Mg17.save init_run : 8.03s CPU 8.30s WALL ( 1 calls) electrons : 316.58s CPU 324.51s WALL ( 1 calls) Called by init_run: wfcinit : 7.28s CPU 7.44s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 276.26s CPU 282.35s WALL ( 12 calls) sum_band : 38.42s CPU 39.46s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.24s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.22s WALL ( 12 calls) newd : 1.49s CPU 2.25s WALL ( 12 calls) mix_rho : 0.16s CPU 0.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.39s WALL ( 350 calls) cegterg : 272.00s CPU 277.86s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.03s WALL ( 168 calls) addusdens : 1.17s CPU 1.81s WALL ( 12 calls) Called by *egterg: h_psi : 176.90s CPU 178.89s WALL ( 823 calls) s_psi : 9.76s CPU 9.78s WALL ( 823 calls) g_psi : 0.30s CPU 0.29s WALL ( 641 calls) cdiaghg : 54.62s CPU 54.78s WALL ( 795 calls) cegterg:over : 13.43s CPU 13.47s WALL ( 641 calls) cegterg:upda : 11.23s CPU 11.26s WALL ( 641 calls) cegterg:last : 4.83s CPU 4.82s WALL ( 168 calls) cdiaghg:chol : 2.96s CPU 2.93s WALL ( 795 calls) cdiaghg:inve : 2.34s CPU 2.32s WALL ( 795 calls) cdiaghg:para : 4.58s CPU 4.68s WALL ( 1590 calls) Called by h_psi: h_psi:vloc : 156.10s CPU 157.90s WALL ( 823 calls) h_psi:vnl : 19.83s CPU 20.01s WALL ( 823 calls) add_vuspsi : 9.06s CPU 9.21s WALL ( 823 calls) General routines calbec : 14.91s CPU 14.95s WALL ( 991 calls) fft : 0.66s CPU 0.67s WALL ( 366 calls) ffts : 0.07s CPU 0.09s WALL ( 96 calls) fftw : 176.98s CPU 179.09s WALL ( 456256 calls) interpolate : 0.24s CPU 0.26s WALL ( 96 calls) Parallel routines fft_scatter : 82.75s CPU 84.16s WALL ( 456718 calls) PWSCF : 5m38.64s CPU 5m53.75s WALL This run was terminated on: 22:27:57 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=