Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:28:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 188 105 28 13232 5483 760 Max 190 106 30 13235 5513 762 Sum 6787 3793 1027 476427 198055 27383 bravais-lattice index = 14 lattice parameter (alat) = 15.2539 a.u. unit-cell volume = 3232.1746 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 246.00 number of Kohn-Sham states= 296 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 424.0000 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)= 15.253868 celldm(2)= 1.000000 celldm(3)= 1.051536 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.051536 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.950990 ) PseudoPot. # 1 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 PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.5257681 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5257681 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5257681 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5257681 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5257681 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5257681 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3169965), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3169965), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3169965), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3169965), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.3169965), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 476427 G-vectors FFT dimensions: ( 100, 100, 108) Smooth grid: 198055 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.32 Mb ( 1400, 296) NL pseudopotentials 4.87 Mb ( 700, 456) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.10 Mb ( 13234) G-vector shells 0.04 Mb ( 5857) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.29 Mb ( 1400, 1184) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 4.12 Mb ( 456, 2, 296) Arrays for rho mixing 3.66 Mb ( 30000, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 245.98273, renormalised to 246.00000 Starting wfc are 288 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.84E-04, avg # of iterations = 2.3 total cpu time spent up to now is 78.8 secs total energy = -2791.70947947 Ry Harris-Foulkes estimate = -2792.50941355 Ry estimated scf accuracy < 1.21727925 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 3.6 total cpu time spent up to now is 114.1 secs total energy = -2791.85118226 Ry Harris-Foulkes estimate = -2792.68470376 Ry estimated scf accuracy < 1.65504569 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.1 total cpu time spent up to now is 142.5 secs total energy = -2792.19649516 Ry Harris-Foulkes estimate = -2792.20023765 Ry estimated scf accuracy < 0.01218480 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 6.9 total cpu time spent up to now is 203.7 secs total energy = -2792.20706265 Ry Harris-Foulkes estimate = -2792.20916998 Ry estimated scf accuracy < 0.00438997 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 3.7 total cpu time spent up to now is 237.7 secs total energy = -2792.20760656 Ry Harris-Foulkes estimate = -2792.20833552 Ry estimated scf accuracy < 0.00190243 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 2.1 total cpu time spent up to now is 265.6 secs total energy = -2792.20790983 Ry Harris-Foulkes estimate = -2792.20794655 Ry estimated scf accuracy < 0.00007390 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 304.4 secs total energy = -2792.20794509 Ry Harris-Foulkes estimate = -2792.20794944 Ry estimated scf accuracy < 0.00001221 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 330.9 secs total energy = -2792.20794509 Ry Harris-Foulkes estimate = -2792.20794606 Ry estimated scf accuracy < 0.00000195 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 4.0 total cpu time spent up to now is 367.4 secs total energy = -2792.20794568 Ry Harris-Foulkes estimate = -2792.20794570 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 4.0 total cpu time spent up to now is 403.2 secs total energy = -2792.20794569 Ry Harris-Foulkes estimate = -2792.20794570 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-12, avg # of iterations = 3.1 total cpu time spent up to now is 435.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24693 PWs) bands (ev): -67.6575 -67.6575 -67.6562 -67.6562 -67.6561 -67.6561 -67.6561 -67.6561 -67.6561 -67.6561 -67.6561 -67.6561 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6536 -67.6536 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6038 -34.6038 -34.6008 -34.6008 -34.5993 -34.5993 -34.5990 -34.5990 -34.5990 -34.5990 -34.5988 -34.5988 -34.5949 -34.5949 -34.5948 -34.5948 -34.5947 -34.5947 -34.5946 -34.5946 -34.5936 -34.5936 -34.5932 -34.5932 -34.5886 -34.5886 -34.5856 -34.5856 -34.4890 -34.4890 -34.4886 -34.4886 -34.4884 -34.4884 -34.4878 -34.4878 -34.3253 -34.3253 -34.3247 -34.3247 -34.3242 -34.3242 -34.3231 -34.3231 -34.3230 -34.3230 -34.3217 -34.3217 -34.3188 -34.3188 -34.3186 -34.3186 -34.3185 -34.3185 -34.3180 -34.3180 -34.3175 -34.3175 -34.3126 -34.3126 -34.3117 -34.3117 -34.3108 -34.3108 -34.3050 -34.3050 -34.3028 -34.3028 -34.2995 -34.2995 -34.2971 -34.2971 -34.2967 -34.2967 -34.2961 -34.2961 -34.2941 -34.2941 -34.2933 -34.2933 -34.2909 -34.2909 -34.2906 -34.2906 -34.2898 -34.2898 -34.2865 -34.2865 -34.2786 -34.2786 -34.2781 -34.2781 -34.2131 -34.2131 -34.2129 -34.2129 -34.2126 -34.2126 -34.2125 -34.2125 -34.1813 -34.1813 -34.1812 -34.1812 -34.1810 -34.1810 -34.1810 -34.1810 0.1840 0.1840 1.4472 1.4472 2.1434 2.1434 2.1706 2.1706 2.2335 2.2335 2.2366 2.2366 2.2381 2.2381 2.2436 2.2436 2.2631 2.2631 2.2724 2.2724 2.2862 2.2862 2.2882 2.2882 2.3068 2.3068 2.6059 2.6059 2.7455 2.7455 2.8613 2.8613 2.9525 2.9525 3.0669 3.0669 3.2507 3.2507 3.3356 3.3356 3.4045 3.4045 3.5457 3.5457 3.5741 3.5741 3.5927 3.5927 3.6014 3.6014 3.6098 3.6098 3.6219 3.6219 3.6253 3.6253 3.6334 3.6334 3.6503 3.6503 3.7500 3.7500 3.7676 3.7676 3.8229 3.8229 3.8345 3.8345 3.8501 3.8501 3.9324 3.9324 3.9632 3.9632 4.7485 4.7485 4.9652 4.9652 5.4815 5.4815 5.5268 5.5268 5.5583 5.5583 5.6201 5.6201 6.1451 6.1451 6.3458 6.3458 6.4800 6.4800 6.6398 6.6398 6.6884 6.6884 6.8435 6.8435 7.6231 7.6231 7.9108 7.9108 8.6866 8.6866 9.1437 9.1437 9.6618 9.6618 9.7853 9.7853 10.0092 10.0092 10.3935 10.3935 10.9805 10.9805 11.6958 11.6958 11.6994 11.6994 11.7775 11.7775 11.9337 11.9337 12.1290 12.1290 12.1292 12.1292 12.1997 12.1997 12.2016 12.2016 12.2137 12.2137 12.4341 12.4341 12.4542 12.4542 12.4716 12.4716 12.4731 12.4731 12.5784 12.5784 12.6750 12.6750 12.6945 12.6945 12.7471 12.7471 12.7981 12.7981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3170 ( 24819 PWs) bands (ev): -67.6573 -67.6573 -67.6567 -67.6567 -67.6562 -67.6562 -67.6562 -67.6562 -67.6561 -67.6561 -67.6561 -67.6561 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6549 -67.6545 -67.6545 -67.6539 -67.6539 -67.6458 -67.6458 -67.6458 -67.6458 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6032 -34.6032 -34.6017 -34.6017 -34.5992 -34.5992 -34.5991 -34.5991 -34.5989 -34.5989 -34.5988 -34.5988 -34.5949 -34.5949 -34.5949 -34.5949 -34.5948 -34.5948 -34.5947 -34.5947 -34.5935 -34.5935 -34.5934 -34.5934 -34.5877 -34.5877 -34.5862 -34.5862 -34.4889 -34.4889 -34.4887 -34.4887 -34.4883 -34.4883 -34.4879 -34.4879 -34.3250 -34.3250 -34.3244 -34.3244 -34.3239 -34.3239 -34.3237 -34.3237 -34.3232 -34.3232 -34.3218 -34.3218 -34.3204 -34.3204 -34.3198 -34.3198 -34.3170 -34.3170 -34.3167 -34.3167 -34.3163 -34.3163 -34.3142 -34.3142 -34.3116 -34.3116 -34.3111 -34.3111 -34.3037 -34.3037 -34.3012 -34.3012 -34.3005 -34.3005 -34.2982 -34.2982 -34.2982 -34.2982 -34.2975 -34.2975 -34.2927 -34.2927 -34.2912 -34.2912 -34.2910 -34.2910 -34.2908 -34.2908 -34.2897 -34.2897 -34.2875 -34.2875 -34.2785 -34.2785 -34.2782 -34.2782 -34.2130 -34.2130 -34.2129 -34.2129 -34.2127 -34.2127 -34.2126 -34.2126 -34.1813 -34.1813 -34.1813 -34.1813 -34.1811 -34.1811 -34.1810 -34.1810 0.4094 0.4094 1.0069 1.0069 2.1801 2.1801 2.1929 2.1929 2.2231 2.2231 2.2252 2.2252 2.2307 2.2307 2.2311 2.2311 2.2527 2.2527 2.2609 2.2609 2.2769 2.2769 2.2905 2.2905 2.3018 2.3018 2.3638 2.3638 2.9439 2.9439 2.9446 2.9446 2.9925 2.9925 3.0387 3.0387 3.3095 3.3095 3.3320 3.3320 3.3869 3.3869 3.4376 3.4376 3.5505 3.5505 3.5562 3.5562 3.6085 3.6085 3.6405 3.6405 3.6450 3.6450 3.6806 3.6806 3.7408 3.7408 3.7557 3.7557 3.8049 3.8049 3.8226 3.8226 3.8261 3.8261 3.8326 3.8326 3.8820 3.8820 3.9181 3.9181 4.8046 4.8046 4.9271 4.9271 4.9668 4.9668 5.0036 5.0036 5.0435 5.0435 5.0604 5.0604 5.2203 5.2203 5.6454 5.6454 5.8545 5.8545 6.7836 6.7836 7.4598 7.4598 7.5450 7.5450 7.6032 7.6032 7.6893 7.6893 8.5755 8.5755 8.8632 8.8632 9.3026 9.3026 9.6818 9.6818 9.8478 9.8478 10.1804 10.1804 10.2038 10.2038 10.2741 10.2741 10.3567 10.3567 10.3677 10.3677 10.4076 10.4076 10.6366 10.6366 11.1157 11.1157 11.3219 11.3219 11.5341 11.5341 11.6791 11.6791 11.7228 11.7228 11.7534 11.7534 11.8951 11.8951 12.2629 12.2629 12.9801 12.9801 13.2281 13.2281 13.2363 13.2363 13.4419 13.4419 13.4657 13.4658 13.4659 13.4659 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 24758 PWs) bands (ev): -67.6574 -67.6574 -67.6566 -67.6566 -67.6565 -67.6565 -67.6561 -67.6561 -67.6558 -67.6558 -67.6557 -67.6557 -67.6553 -67.6553 -67.6552 -67.6552 -67.6550 -67.6550 -67.6546 -67.6546 -67.6545 -67.6545 -67.6538 -67.6538 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6034 -34.6034 -34.6007 -34.6007 -34.6003 -34.6003 -34.6002 -34.6002 -34.5978 -34.5978 -34.5973 -34.5973 -34.5966 -34.5966 -34.5963 -34.5963 -34.5941 -34.5941 -34.5939 -34.5939 -34.5935 -34.5935 -34.5924 -34.5924 -34.5886 -34.5886 -34.5859 -34.5859 -34.4889 -34.4889 -34.4886 -34.4886 -34.4884 -34.4884 -34.4878 -34.4878 -34.3257 -34.3257 -34.3248 -34.3248 -34.3242 -34.3242 -34.3234 -34.3234 -34.3224 -34.3224 -34.3209 -34.3209 -34.3200 -34.3200 -34.3189 -34.3189 -34.3187 -34.3187 -34.3173 -34.3173 -34.3168 -34.3168 -34.3137 -34.3137 -34.3119 -34.3119 -34.3101 -34.3101 -34.3045 -34.3045 -34.3030 -34.3030 -34.2990 -34.2990 -34.2984 -34.2984 -34.2962 -34.2962 -34.2954 -34.2954 -34.2942 -34.2942 -34.2935 -34.2935 -34.2919 -34.2919 -34.2908 -34.2908 -34.2887 -34.2887 -34.2868 -34.2868 -34.2784 -34.2784 -34.2783 -34.2783 -34.2131 -34.2131 -34.2129 -34.2129 -34.2126 -34.2126 -34.2125 -34.2125 -34.1814 -34.1814 -34.1812 -34.1812 -34.1810 -34.1810 -34.1810 -34.1810 0.3844 0.3844 1.6301 1.6301 1.7981 1.7981 1.9977 1.9977 2.1833 2.1833 2.2132 2.2132 2.2358 2.2358 2.2450 2.2450 2.2664 2.2664 2.2704 2.2704 2.2844 2.2844 2.2941 2.2941 2.3041 2.3041 2.3806 2.3806 2.5667 2.5667 2.6044 2.6044 2.9006 2.9006 3.0930 3.0930 3.3306 3.3306 3.3883 3.3883 3.5003 3.5003 3.5600 3.5600 3.5904 3.5904 3.6066 3.6066 3.6122 3.6122 3.6364 3.6364 3.6541 3.6541 3.6691 3.6691 3.6877 3.6877 3.7031 3.7031 3.7871 3.7871 3.7988 3.7988 3.8445 3.8445 3.8907 3.8907 3.9212 3.9212 3.9467 3.9467 4.1104 4.1104 4.5509 4.5509 5.1084 5.1084 5.1725 5.1725 5.2087 5.2087 5.5727 5.5727 5.9420 5.9420 6.2200 6.2200 6.4082 6.4082 6.7742 6.7742 7.1011 7.1011 7.5398 7.5398 7.6209 7.6209 7.7977 7.7977 8.1522 8.1522 8.2870 8.2870 8.7440 8.7440 8.8105 8.8105 9.3188 9.3188 9.8491 9.8491 10.0757 10.0757 10.6593 10.6593 10.8152 10.8152 11.0909 11.0909 11.1344 11.1344 11.1594 11.1594 11.1933 11.1933 11.4956 11.4956 11.7811 11.7811 11.9544 11.9544 12.0429 12.0429 12.2839 12.2839 12.3302 12.3302 12.5197 12.5197 12.5636 12.5636 12.6035 12.6035 12.7221 12.7221 12.7883 12.7883 12.8203 12.8203 12.9674 12.9674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.3170 ( 24727 PWs) bands (ev): -67.6572 -67.6572 -67.6566 -67.6566 -67.6564 -67.6564 -67.6563 -67.6563 -67.6561 -67.6561 -67.6561 -67.6561 -67.6550 -67.6550 -67.6550 -67.6550 -67.6547 -67.6547 -67.6546 -67.6546 -67.6546 -67.6546 -67.6540 -67.6540 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 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-34.1811 -34.1811 -34.1810 -34.1810 0.6083 0.6083 1.2011 1.2011 1.9390 1.9390 2.0535 2.0535 2.1516 2.1516 2.1653 2.1653 2.2369 2.2369 2.2395 2.2395 2.2587 2.2587 2.2661 2.2661 2.2787 2.2787 2.2897 2.2897 2.3050 2.3050 2.3624 2.3624 2.4431 2.4431 2.7066 2.7066 2.7352 2.7352 2.9120 2.9120 3.4455 3.4455 3.4723 3.4723 3.5339 3.5339 3.5509 3.5509 3.5690 3.5690 3.5846 3.5846 3.6158 3.6158 3.6469 3.6469 3.6556 3.6556 3.6750 3.6750 3.7115 3.7115 3.7400 3.7400 3.8316 3.8316 3.8559 3.8559 3.8817 3.8817 3.9037 3.9037 3.9277 3.9277 3.9422 3.9422 4.3092 4.3092 4.6413 4.6413 4.8522 4.8522 4.9768 4.9768 5.1457 5.1457 6.0275 6.0275 6.1878 6.1878 6.4234 6.4234 6.7511 6.7511 6.8559 6.8559 6.8862 6.8862 7.1076 7.1076 7.5841 7.5841 7.9909 7.9909 8.0228 8.0228 8.3852 8.3852 8.9202 8.9202 9.1729 9.1729 9.2971 9.2971 9.4016 9.4016 9.7326 9.7326 9.8768 9.8768 10.2689 10.2689 10.7183 10.7183 10.8458 10.8458 11.0552 11.0552 11.1832 11.1832 11.2419 11.2419 11.6949 11.6949 11.8531 11.8531 11.8706 11.8706 11.9125 11.9125 12.0617 12.0617 12.2293 12.2293 12.5833 12.5833 12.6591 12.6591 12.8760 12.8760 12.9623 12.9623 13.0471 13.0471 13.3528 13.3528 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 24778 PWs) bands (ev): -67.6571 -67.6571 -67.6570 -67.6570 -67.6566 -67.6566 -67.6558 -67.6558 -67.6558 -67.6558 -67.6557 -67.6557 -67.6554 -67.6554 -67.6553 -67.6553 -67.6553 -67.6553 -67.6545 -67.6545 -67.6541 -67.6541 -67.6541 -67.6541 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6023 -34.6023 -34.6022 -34.6022 -34.6006 -34.6006 -34.5993 -34.5993 -34.5981 -34.5981 -34.5974 -34.5974 -34.5969 -34.5969 -34.5955 -34.5955 -34.5954 -34.5954 -34.5939 -34.5939 -34.5931 -34.5931 -34.5914 -34.5914 -34.5885 -34.5885 -34.5864 -34.5864 -34.4888 -34.4888 -34.4887 -34.4887 -34.4882 -34.4882 -34.4880 -34.4880 -34.3260 -34.3260 -34.3248 -34.3248 -34.3245 -34.3245 -34.3226 -34.3226 -34.3221 -34.3221 -34.3212 -34.3212 -34.3198 -34.3198 -34.3196 -34.3196 -34.3189 -34.3189 -34.3166 -34.3166 -34.3162 -34.3162 -34.3149 -34.3149 -34.3120 -34.3120 -34.3096 -34.3096 -34.3041 -34.3041 -34.3028 -34.3028 -34.2997 -34.2997 -34.2982 -34.2982 -34.2954 -34.2954 -34.2951 -34.2951 -34.2948 -34.2948 -34.2936 -34.2936 -34.2927 -34.2927 -34.2907 -34.2907 -34.2882 -34.2882 -34.2870 -34.2870 -34.2786 -34.2786 -34.2781 -34.2781 -34.2130 -34.2130 -34.2130 -34.2130 -34.2126 -34.2126 -34.2126 -34.2126 -34.1813 -34.1813 -34.1812 -34.1812 -34.1811 -34.1811 -34.1810 -34.1810 0.9085 0.9085 1.0256 1.0256 1.8564 1.8564 2.0224 2.0224 2.0833 2.0833 2.1231 2.1231 2.2251 2.2251 2.2383 2.2383 2.2609 2.2609 2.2645 2.2645 2.2830 2.2830 2.2983 2.2983 2.3072 2.3072 2.3160 2.3160 2.6007 2.6007 2.6217 2.6217 2.6443 2.6443 2.8129 2.8129 3.3842 3.3842 3.4340 3.4340 3.5118 3.5118 3.5889 3.5889 3.5896 3.5896 3.6090 3.6090 3.6494 3.6494 3.6509 3.6509 3.6689 3.6689 3.6958 3.6958 3.6996 3.6996 3.7260 3.7260 3.7698 3.7698 3.7824 3.7824 3.9088 3.9088 3.9109 3.9109 3.9598 3.9598 3.9992 3.9992 4.3269 4.3269 4.6209 4.6209 4.7196 4.7196 4.8394 4.8394 5.7177 5.7177 6.1012 6.1012 6.1344 6.1344 6.4844 6.4844 6.4912 6.4912 6.6918 6.6918 7.2774 7.2774 7.6580 7.6580 7.7377 7.7377 8.3245 8.3245 8.3368 8.3368 8.6964 8.6964 8.7212 8.7212 8.7860 8.7860 9.2653 9.2653 9.3531 9.3531 9.4143 9.4143 10.1208 10.1208 10.2868 10.2868 10.5173 10.5173 10.6282 10.6282 10.6820 10.6820 10.9191 10.9191 11.1301 11.1301 11.2492 11.2492 11.5598 11.5598 11.6595 11.6595 11.6953 11.6953 11.8712 11.8712 11.9309 11.9309 12.0607 12.0607 12.4333 12.4333 12.9922 12.9922 13.0845 13.0845 13.2730 13.2730 13.3015 13.3015 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 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-34.2129 -34.2129 -34.2127 -34.2127 -34.2126 -34.2126 -34.1812 -34.1812 -34.1812 -34.1812 -34.1811 -34.1811 -34.1811 -34.1811 1.1232 1.1232 1.2388 1.2388 1.6798 1.6798 1.7814 1.7814 1.9400 1.9400 2.0687 2.0687 2.2346 2.2346 2.2427 2.2427 2.2557 2.2557 2.2624 2.2624 2.2750 2.2750 2.2826 2.2826 2.3196 2.3196 2.3269 2.3269 2.3907 2.3907 2.3949 2.3949 2.6814 2.6814 2.8771 2.8771 3.5069 3.5069 3.5183 3.5183 3.5453 3.5453 3.5705 3.5705 3.5885 3.5885 3.6121 3.6121 3.6230 3.6230 3.6520 3.6520 3.6755 3.6755 3.6990 3.6990 3.7131 3.7131 3.7798 3.7798 3.8190 3.8190 3.8333 3.8333 3.9022 3.9022 3.9157 3.9157 3.9338 3.9338 3.9688 3.9688 3.9884 3.9884 4.3597 4.3597 5.3026 5.3026 5.3656 5.3656 6.3143 6.3143 6.3366 6.3366 6.4615 6.4615 6.4729 6.4729 6.6801 6.6801 7.2455 7.2455 7.2899 7.2899 7.3513 7.3513 7.5868 7.5868 7.6765 7.6765 7.7239 7.7239 7.9108 7.9108 7.9437 7.9437 8.2612 8.2612 9.0064 9.0064 9.1449 9.1449 10.1909 10.1909 10.2640 10.2640 10.3742 10.3742 10.3851 10.3851 10.4799 10.4799 10.4934 10.4934 11.2783 11.2783 11.4717 11.4717 11.5522 11.5522 11.6269 11.6269 11.9218 11.9218 12.0279 12.0279 12.2033 12.2033 12.2074 12.2074 12.3160 12.3160 12.3541 12.3541 12.4696 12.4696 12.5254 12.5254 12.6056 12.6056 12.7939 12.7939 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 24745 PWs) bands (ev): -67.6572 -67.6572 -67.6568 -67.6568 -67.6568 -67.6568 -67.6559 -67.6559 -67.6556 -67.6556 -67.6555 -67.6555 -67.6555 -67.6555 -67.6555 -67.6555 -67.6552 -67.6552 -67.6543 -67.6543 -67.6543 -67.6543 -67.6540 -67.6540 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6026 -34.6026 -34.6014 -34.6014 -34.6013 -34.6013 -34.5994 -34.5994 -34.5976 -34.5976 -34.5972 -34.5972 -34.5966 -34.5966 -34.5965 -34.5965 -34.5950 -34.5950 -34.5944 -34.5944 -34.5923 -34.5923 -34.5917 -34.5917 -34.5885 -34.5885 -34.5864 -34.5864 -34.4888 -34.4888 -34.4886 -34.4886 -34.4882 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3.6148 3.6148 3.6366 3.6366 3.6613 3.6613 3.6736 3.6736 3.6916 3.6916 3.7391 3.7391 3.7527 3.7527 3.7737 3.7737 3.7873 3.7873 3.7976 3.7976 3.8992 3.8992 3.9285 3.9285 3.9364 3.9364 4.4710 4.4710 4.8388 4.8388 4.8448 4.8448 5.1475 5.1475 5.2372 5.2372 5.8114 5.8114 5.8266 5.8266 6.2029 6.2029 7.0437 7.0437 7.1400 7.1400 7.3512 7.3512 7.4987 7.4987 7.5186 7.5186 8.0519 8.0519 8.4699 8.4699 8.5916 8.5916 8.6112 8.6112 9.4249 9.4249 9.5191 9.5191 9.6022 9.6022 9.6759 9.6759 9.7598 9.7598 9.9608 9.9608 10.0607 10.0607 10.6989 10.6989 11.0619 11.0619 11.1192 11.1192 11.1674 11.1674 11.2512 11.2512 11.3084 11.3084 11.3885 11.3885 11.5206 11.5206 11.7420 11.7420 11.8047 11.8047 11.9562 11.9562 12.0645 12.0645 12.9345 12.9345 12.9841 12.9841 13.0380 13.0380 13.4881 13.4881 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 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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 0.9560 0.9560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.3170 ( 24707 PWs) bands (ev): -67.6569 -67.6569 -67.6566 -67.6566 -67.6566 -67.6566 -67.6564 -67.6564 -67.6562 -67.6562 -67.6561 -67.6561 -67.6549 -67.6549 -67.6549 -67.6549 -67.6547 -67.6547 -67.6545 -67.6545 -67.6545 -67.6545 -67.6542 -67.6542 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6020 -34.6020 -34.6008 -34.6008 -34.6007 -34.6007 -34.6004 -34.6004 -34.5992 -34.5992 -34.5991 -34.5991 -34.5954 -34.5954 -34.5948 -34.5948 -34.5946 -34.5946 -34.5938 -34.5938 -34.5929 -34.5929 -34.5923 -34.5923 -34.5879 -34.5879 -34.5869 -34.5869 -34.4887 -34.4887 -34.4885 -34.4885 -34.4884 -34.4884 -34.4881 -34.4881 -34.3257 -34.3257 -34.3251 -34.3251 -34.3242 -34.3242 -34.3226 -34.3226 -34.3223 -34.3223 -34.3212 -34.3212 -34.3200 -34.3200 -34.3194 -34.3194 -34.3186 -34.3186 -34.3169 -34.3169 -34.3161 -34.3161 -34.3154 -34.3154 -34.3114 -34.3114 -34.3101 -34.3101 -34.3026 -34.3026 -34.3013 -34.3013 -34.2998 -34.2998 -34.2991 -34.2991 -34.2982 -34.2982 -34.2978 -34.2978 -34.2927 -34.2927 -34.2918 -34.2918 -34.2911 -34.2911 -34.2903 -34.2903 -34.2894 -34.2894 -34.2877 -34.2877 -34.2785 -34.2785 -34.2782 -34.2782 -34.2129 -34.2129 -34.2129 -34.2129 -34.2127 -34.2127 -34.2126 -34.2126 -34.1812 -34.1812 -34.1812 -34.1812 -34.1811 -34.1811 -34.1811 -34.1811 0.9885 0.9885 1.5575 1.5575 1.6126 1.6126 1.7069 1.7069 1.9951 1.9951 2.0529 2.0529 2.2376 2.2376 2.2428 2.2428 2.2567 2.2567 2.2657 2.2657 2.2731 2.2731 2.2834 2.2834 2.3175 2.3175 2.3770 2.3770 2.3866 2.3866 2.4065 2.4065 2.5772 2.5772 2.6184 2.6184 3.4938 3.4938 3.5023 3.5023 3.5473 3.5473 3.5717 3.5717 3.5823 3.5823 3.6005 3.6005 3.6349 3.6349 3.6634 3.6634 3.6813 3.6813 3.6877 3.6877 3.7144 3.7144 3.7271 3.7271 3.8282 3.8282 3.8466 3.8466 3.8610 3.8610 3.9005 3.9005 3.9235 3.9235 3.9386 3.9386 4.7168 4.7168 4.7454 4.7454 5.2327 5.2327 5.2828 5.2828 5.3101 5.3101 6.1795 6.1795 6.2697 6.2697 6.4697 6.4697 6.6751 6.6751 7.2174 7.2174 7.3409 7.3409 7.5848 7.5848 7.6360 7.6360 7.7061 7.7061 7.9771 7.9771 8.0830 8.0830 8.2837 8.2837 8.9730 8.9730 9.1047 9.1047 9.1985 9.1985 9.6378 9.6378 9.9059 9.9059 9.9538 9.9538 10.1324 10.1324 10.5264 10.5264 10.6065 10.6065 10.7818 10.7818 11.0577 11.0577 11.1151 11.1151 11.4152 11.4152 11.4714 11.4714 12.2094 12.2094 12.3081 12.3081 12.6118 12.6118 12.6622 12.6622 12.8922 12.8922 13.0158 13.0158 13.1528 13.1528 13.2955 13.2955 13.4239 13.4239 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6881 0.6881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.3170 ( 24727 PWs) bands (ev): -67.6572 -67.6572 -67.6566 -67.6566 -67.6564 -67.6564 -67.6563 -67.6563 -67.6561 -67.6561 -67.6561 -67.6561 -67.6550 -67.6550 -67.6550 -67.6550 -67.6547 -67.6547 -67.6546 -67.6546 -67.6546 -67.6546 -67.6540 -67.6540 -67.6458 -67.6458 -67.6457 -67.6457 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -67.5444 -34.6027 -34.6027 -34.6012 -34.6012 -34.6002 -34.6002 -34.5998 -34.5998 -34.5988 -34.5988 -34.5987 -34.5987 -34.5954 -34.5954 -34.5952 -34.5952 -34.5942 -34.5942 -34.5941 -34.5941 -34.5935 -34.5935 -34.5927 -34.5927 -34.5878 -34.5878 -34.5865 -34.5865 -34.4888 -34.4888 -34.4886 -34.4886 -34.4883 -34.4883 -34.4880 -34.4880 -34.3254 -34.3254 -34.3248 -34.3248 -34.3242 -34.3242 -34.3232 -34.3232 -34.3227 -34.3227 -34.3210 -34.3210 -34.3206 -34.3206 -34.3192 -34.3192 -34.3182 -34.3182 -34.3169 -34.3169 -34.3158 -34.3158 -34.3148 -34.3148 -34.3115 -34.3115 -34.3105 -34.3105 -34.3032 -34.3032 -34.3014 -34.3014 -34.3000 -34.3000 -34.2986 -34.2986 -34.2981 -34.2981 -34.2977 -34.2977 -34.2924 -34.2924 -34.2919 -34.2919 -34.2910 -34.2910 -34.2904 -34.2904 -34.2893 -34.2893 -34.2878 -34.2878 -34.2784 -34.2784 -34.2783 -34.2783 -34.2130 -34.2130 -34.2129 -34.2129 -34.2127 -34.2127 -34.2126 -34.2126 -34.1813 -34.1813 -34.1812 -34.1812 -34.1811 -34.1811 -34.1810 -34.1810 0.6082 0.6082 1.2012 1.2012 1.9400 1.9400 2.0532 2.0532 2.1521 2.1521 2.1652 2.1652 2.2346 2.2346 2.2414 2.2414 2.2605 2.2605 2.2640 2.2640 2.2782 2.2782 2.2901 2.2901 2.3052 2.3052 2.3623 2.3623 2.4400 2.4400 2.7070 2.7070 2.7379 2.7379 2.9126 2.9126 3.4492 3.4492 3.4642 3.4642 3.5293 3.5293 3.5574 3.5574 3.5726 3.5726 3.5827 3.5827 3.6209 3.6209 3.6483 3.6483 3.6500 3.6500 3.6751 3.6751 3.7154 3.7154 3.7375 3.7375 3.8335 3.8335 3.8512 3.8512 3.8836 3.8836 3.9036 3.9036 3.9244 3.9244 3.9448 3.9448 4.3081 4.3081 4.6446 4.6446 4.8473 4.8473 4.9767 4.9767 5.1448 5.1448 6.0390 6.0390 6.1803 6.1803 6.4345 6.4345 6.7129 6.7129 6.8807 6.8807 6.8875 6.8875 7.1117 7.1117 7.5819 7.5819 7.9882 7.9882 8.0232 8.0232 8.3872 8.3872 8.9260 8.9260 9.1342 9.1342 9.3408 9.3408 9.4029 9.4029 9.6805 9.6805 9.9187 9.9187 10.2615 10.2615 10.6843 10.6843 10.9180 10.9180 11.0654 11.0654 11.1186 11.1186 11.2608 11.2608 11.6126 11.6126 11.8214 11.8214 11.9229 11.9229 12.0179 12.0179 12.0933 12.0933 12.3608 12.3608 12.5025 12.5025 12.5318 12.5318 12.8735 12.8735 12.9358 12.9358 13.0597 13.0597 13.2734 13.2734 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0937 ev ! total energy = -2792.20794570 Ry Harris-Foulkes estimate = -2792.20794570 Ry estimated scf accuracy < 2.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1853.73338090 Ry hartree contribution = 967.21017327 Ry xc contribution = -507.13868852 Ry ewald contribution = -1398.54565625 Ry smearing contrib. (-TS) = -0.00039329 Ry convergence has been achieved in 11 iterations Writing output data file Mg3Au.save init_run : 13.56s CPU 9.79s WALL ( 1 calls) electrons : 541.20s CPU 423.80s WALL ( 1 calls) Called by init_run: wfcinit : 10.85s CPU 7.96s WALL ( 1 calls) potinit : 0.41s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 425.37s CPU 361.71s WALL ( 12 calls) sum_band : 106.06s CPU 56.08s WALL ( 12 calls) v_of_rho : 0.57s CPU 0.29s WALL ( 12 calls) v_h : 0.05s CPU 0.02s WALL ( 12 calls) v_xc : 0.52s CPU 0.27s WALL ( 12 calls) newd : 8.99s CPU 5.65s WALL ( 12 calls) mix_rho : 0.45s CPU 0.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.54s CPU 0.79s WALL ( 225 calls) cegterg : 409.99s CPU 353.56s WALL ( 108 calls) Called by sum_band: sum_band:bec : 4.28s CPU 2.20s WALL ( 108 calls) addusdens : 6.67s CPU 4.61s WALL ( 12 calls) Called by *egterg: h_psi : 226.48s CPU 170.00s WALL ( 503 calls) s_psi : 20.38s CPU 20.25s WALL ( 503 calls) g_psi : 0.63s CPU 0.67s WALL ( 386 calls) cdiaghg : 96.23s CPU 97.78s WALL ( 485 calls) cegterg:over : 25.41s CPU 25.33s WALL ( 386 calls) cegterg:upda : 20.98s CPU 21.49s WALL ( 386 calls) cegterg:last : 9.50s CPU 9.57s WALL ( 108 calls) cdiaghg:chol : 6.70s CPU 6.76s WALL ( 485 calls) cdiaghg:inve : 5.01s CPU 5.17s WALL ( 485 calls) cdiaghg:para : 10.60s CPU 10.67s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 186.24s CPU 130.29s WALL ( 503 calls) h_psi:vnl : 37.95s CPU 38.05s WALL ( 503 calls) add_vuspsi : 18.80s CPU 18.85s WALL ( 503 calls) General routines calbec : 40.51s CPU 30.08s WALL ( 611 calls) fft : 1.72s CPU 0.87s WALL ( 366 calls) ffts : 0.19s CPU 0.11s WALL ( 96 calls) fftw : 235.16s CPU 151.47s WALL ( 399692 calls) interpolate : 0.57s CPU 0.29s WALL ( 96 calls) Parallel routines fft_scatter : 62.13s CPU 48.43s WALL ( 400154 calls) PWSCF : 9m25.23s CPU 7m47.09s WALL This run was terminated on: 20:36: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=