Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:50:31 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 177 70 19 10503 2608 375 Max 178 71 20 10506 2630 380 Sum 12799 5077 1393 756335 188695 27149 bravais-lattice index = 14 lattice parameter (alat) = 20.9193 a.u. unit-cell volume = 5128.5673 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 206.00 number of Kohn-Sham states= 248 kinetic-energy cutoff = 42.0000 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)= 20.919267 celldm(2)= 1.000000 celldm(3)= 0.646883 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 0.646883 ) 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 1.545873 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Sr 10.00 87.62000 Sr( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3234417 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3234417 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3234417 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3234417 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3234417 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3234417 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3864684), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7729367), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3864684), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7729367), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3864684), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7729367), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 756335 G-vectors FFT dimensions: ( 144, 144, 90) Smooth grid: 188695 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.54 Mb ( 672, 248) NL pseudopotentials 3.49 Mb ( 336, 680) Each V/rho on FFT grid 0.63 Mb ( 41472) Each G-vector array 0.08 Mb ( 10506) G-vector shells 0.04 Mb ( 5080) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.17 Mb ( 672, 992) Each subspace H/S matrix 0.42 Mb ( 165, 165) Each matrix 5.15 Mb ( 680, 2, 248) Arrays for rho mixing 5.06 Mb ( 41472, 8) Initial potential from superposition of free atoms starting charge 205.89296, renormalised to 206.00000 Starting wfc are 332 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 9.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 6.6 total cpu time spent up to now is 87.1 secs total energy = -1493.90157733 Ry Harris-Foulkes estimate = -1494.41881239 Ry estimated scf accuracy < 0.77955094 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 4.6 total cpu time spent up to now is 119.9 secs total energy = -1493.88810281 Ry Harris-Foulkes estimate = -1494.57048078 Ry estimated scf accuracy < 1.51296669 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 5.3 total cpu time spent up to now is 152.5 secs total energy = -1494.09079883 Ry Harris-Foulkes estimate = -1494.35402246 Ry estimated scf accuracy < 1.03969220 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 3.2 total cpu time spent up to now is 176.9 secs total energy = -1494.22370465 Ry Harris-Foulkes estimate = -1494.23679256 Ry estimated scf accuracy < 0.03922123 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 6.7 total cpu time spent up to now is 216.9 secs total energy = -1494.23892259 Ry Harris-Foulkes estimate = -1494.24156688 Ry estimated scf accuracy < 0.00687200 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 5.1 total cpu time spent up to now is 247.1 secs total energy = -1494.23993798 Ry Harris-Foulkes estimate = -1494.24031712 Ry estimated scf accuracy < 0.00099970 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 2.9 total cpu time spent up to now is 272.7 secs total energy = -1494.24002648 Ry Harris-Foulkes estimate = -1494.24007522 Ry estimated scf accuracy < 0.00008647 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 304.0 secs total energy = -1494.24006417 Ry Harris-Foulkes estimate = -1494.24007707 Ry estimated scf accuracy < 0.00003728 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 327.3 secs total energy = -1494.24006705 Ry Harris-Foulkes estimate = -1494.24006899 Ry estimated scf accuracy < 0.00000479 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 357.4 secs total energy = -1494.24006841 Ry Harris-Foulkes estimate = -1494.24006844 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 4.8 total cpu time spent up to now is 393.2 secs total energy = -1494.24006846 Ry Harris-Foulkes estimate = -1494.24006847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-12, avg # of iterations = 3.2 total cpu time spent up to now is 422.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23583 PWs) bands (ev): -28.6893 -28.6893 -28.6828 -28.6828 -28.6827 -28.6827 -28.6744 -28.6744 -28.6686 -28.6686 -28.6685 -28.6685 -28.6029 -28.6029 -28.5961 -28.5961 -28.5960 -28.5960 -28.5949 -28.5949 -28.5917 -28.5917 -28.5917 -28.5917 -28.4098 -28.4098 -28.4095 -28.4095 -11.5271 -11.5271 -11.5255 -11.5255 -11.5037 -11.5037 -11.4794 -11.4794 -11.4760 -11.4760 -11.4599 -11.4599 -11.4234 -11.4234 -11.4200 -11.4200 -11.4124 -11.4124 -11.4048 -11.4048 -11.4029 -11.4029 -11.3599 -11.3599 -11.2406 -11.2406 -11.2290 -11.2290 -10.4522 -10.4522 -10.4220 -10.4220 -10.4131 -10.4131 -10.3814 -10.3814 -10.3716 -10.3716 -10.3668 -10.3668 -10.3382 -10.3382 -10.3338 -10.3338 -10.3234 -10.3234 -10.3158 -10.3158 -10.3144 -10.3144 -10.3119 -10.3119 -10.3011 -10.3011 -10.2939 -10.2939 -10.2897 -10.2897 -10.2716 -10.2716 -10.2707 -10.2707 -10.2685 -10.2685 -10.2417 -10.2417 -10.2275 -10.2275 -10.2098 -10.2098 -10.1956 -10.1956 -10.1953 -10.1953 -10.1920 -10.1920 -10.0969 -10.0969 -10.0816 -10.0816 -10.0784 -10.0784 -10.0658 -10.0658 2.1556 2.1556 2.1635 2.1635 2.1728 2.1728 2.1882 2.1882 2.1936 2.1936 2.2016 2.2016 2.2164 2.2164 2.2408 2.2408 2.2413 2.2413 2.2480 2.2480 2.2939 2.2939 2.2998 2.2998 2.3057 2.3057 3.3233 3.3233 3.3635 3.3635 3.3896 3.3896 3.5020 3.5020 3.5298 3.5298 3.5894 3.5894 3.6108 3.6108 3.6148 3.6148 3.6334 3.6334 3.6427 3.6427 3.6591 3.6591 3.6599 3.6599 3.6787 3.6787 3.7244 3.7244 3.7282 3.7282 3.7396 3.7396 3.7788 3.7788 3.7812 3.7812 3.7893 3.7893 3.8019 3.8019 3.8437 3.8437 3.8479 3.8479 3.8531 3.8531 5.3931 5.3931 5.8511 5.8511 5.8760 5.8760 6.0563 6.0563 6.3104 6.3104 6.5378 6.5378 6.9910 6.9910 7.2359 7.2359 7.4883 7.4883 7.5335 7.5335 7.5436 7.5436 7.7010 7.7010 7.7034 7.7034 7.7201 7.7201 7.9044 7.9044 7.9547 7.9547 8.0390 8.0390 8.0470 8.0470 8.0764 8.0764 8.0962 8.0962 8.1882 8.1882 8.2099 8.2099 8.2748 8.2748 8.3666 8.3666 8.4178 8.4178 8.5172 8.5172 8.6133 8.6133 8.8785 8.8785 8.8906 8.8906 9.0811 9.0811 9.1130 9.1130 9.2382 9.2382 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 0.5861 0.5861 0.0487 0.0487 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3865 ( 23536 PWs) bands (ev): -28.6871 -28.6871 -28.6807 -28.6807 -28.6807 -28.6807 -28.6766 -28.6766 -28.6706 -28.6706 -28.6706 -28.6706 -28.6017 -28.6017 -28.5960 -28.5960 -28.5954 -28.5954 -28.5954 -28.5954 -28.5923 -28.5923 -28.5923 -28.5923 -28.4098 -28.4098 -28.4095 -28.4095 -11.5195 -11.5195 -11.5181 -11.5181 -11.4959 -11.4959 -11.4851 -11.4851 -11.4829 -11.4829 -11.4651 -11.4651 -11.4217 -11.4217 -11.4190 -11.4190 -11.4082 -11.4082 -11.4066 -11.4066 -11.4045 -11.4045 -11.3671 -11.3671 -11.2407 -11.2407 -11.2324 -11.2324 -10.4389 -10.4389 -10.4111 -10.4111 -10.4042 -10.4042 -10.3778 -10.3778 -10.3723 -10.3723 -10.3712 -10.3712 -10.3449 -10.3449 -10.3397 -10.3397 -10.3284 -10.3284 -10.3263 -10.3263 -10.3213 -10.3213 -10.3151 -10.3151 -10.2953 -10.2953 -10.2947 -10.2947 -10.2840 -10.2840 -10.2689 -10.2689 -10.2660 -10.2660 -10.2636 -10.2636 -10.2429 -10.2429 -10.2241 -10.2241 -10.2106 -10.2106 -10.2060 -10.2060 -10.1989 -10.1989 -10.1916 -10.1916 -10.0938 -10.0938 -10.0836 -10.0836 -10.0784 -10.0784 -10.0724 -10.0724 2.1640 2.1640 2.1690 2.1690 2.1819 2.1819 2.1924 2.1924 2.1951 2.1951 2.1953 2.1953 2.2332 2.2332 2.2415 2.2415 2.2519 2.2519 2.2899 2.2899 2.2990 2.2990 2.3052 2.3052 2.3941 2.3941 3.2585 3.2585 3.3838 3.3838 3.4376 3.4376 3.5203 3.5203 3.5243 3.5243 3.5915 3.5915 3.6143 3.6143 3.6220 3.6220 3.6390 3.6390 3.6478 3.6478 3.6589 3.6589 3.6650 3.6650 3.7021 3.7021 3.7195 3.7195 3.7312 3.7312 3.7317 3.7317 3.7555 3.7555 3.7901 3.7901 3.8112 3.8112 3.8224 3.8224 3.8472 3.8472 3.8576 3.8576 3.8611 3.8611 5.6003 5.6003 5.6089 5.6089 5.8093 5.8093 5.8646 5.8646 6.1465 6.1465 6.3785 6.3785 6.4941 6.4941 6.7624 6.7624 7.3678 7.3678 7.5411 7.5411 7.5646 7.5646 7.7910 7.7910 7.8595 7.8595 7.8686 7.8686 7.8997 7.8997 7.9916 7.9916 8.0962 8.0962 8.1317 8.1317 8.1768 8.1768 8.1858 8.1858 8.2312 8.2312 8.2522 8.2522 8.3753 8.3753 8.3775 8.3775 8.4422 8.4422 8.5194 8.5194 8.8059 8.8059 8.9244 8.9244 8.9345 8.9345 9.1488 9.1488 9.1896 9.1896 9.2216 9.2216 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 0.9999 0.9999 0.0284 0.0284 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7729 ( 23728 PWs) bands (ev): -28.6818 -28.6818 -28.6818 -28.6818 -28.6757 -28.6757 -28.6757 -28.6757 -28.6757 -28.6757 -28.6757 -28.6757 -28.5989 -28.5989 -28.5989 -28.5989 -28.5939 -28.5939 -28.5939 -28.5939 -28.5938 -28.5938 -28.5938 -28.5938 -28.4097 -28.4097 -28.4097 -28.4097 -11.5012 -11.5012 -11.5012 -11.5012 -11.5009 -11.5009 -11.5009 -11.5009 -11.4789 -11.4789 -11.4789 -11.4789 -11.4157 -11.4157 -11.4157 -11.4157 -11.4141 -11.4141 -11.4141 -11.4141 -11.3854 -11.3854 -11.3854 -11.3854 -11.2384 -11.2384 -11.2384 -11.2384 -10.4106 -10.4106 -10.4106 -10.4106 -10.3812 -10.3812 -10.3812 -10.3812 -10.3809 -10.3809 -10.3809 -10.3809 -10.3500 -10.3500 -10.3500 -10.3500 -10.3309 -10.3309 -10.3309 -10.3309 -10.3195 -10.3195 -10.3195 -10.3195 -10.2997 -10.2997 -10.2997 -10.2997 -10.2668 -10.2668 -10.2668 -10.2668 -10.2540 -10.2540 -10.2540 -10.2540 -10.2465 -10.2465 -10.2465 -10.2465 -10.2099 -10.2099 -10.2099 -10.2099 -10.1967 -10.1967 -10.1967 -10.1967 -10.0883 -10.0883 -10.0883 -10.0883 -10.0784 -10.0784 -10.0784 -10.0784 2.1703 2.1703 2.1703 2.1703 2.1793 2.1793 2.1793 2.1793 2.1965 2.1965 2.1965 2.1965 2.2394 2.2394 2.2394 2.2394 2.2738 2.2738 2.2738 2.2738 2.3017 2.3017 2.3017 2.3017 2.8570 2.8570 2.8570 2.8570 3.4796 3.4796 3.4796 3.4796 3.5086 3.5086 3.5086 3.5086 3.6031 3.6031 3.6031 3.6031 3.6484 3.6484 3.6484 3.6484 3.6491 3.6491 3.6491 3.6491 3.6724 3.6724 3.6724 3.6724 3.7317 3.7317 3.7317 3.7317 3.7426 3.7426 3.7426 3.7426 3.8211 3.8211 3.8211 3.8211 3.8489 3.8489 3.8489 3.8489 3.8837 3.8837 3.8837 3.8837 5.5679 5.5679 5.5679 5.5679 5.8769 5.8769 5.8769 5.8769 5.9487 5.9487 5.9487 5.9487 6.3295 6.3295 6.3295 6.3295 7.6512 7.6512 7.6512 7.6512 7.7112 7.7112 7.7112 7.7112 7.7265 7.7265 7.7265 7.7265 7.9183 7.9183 7.9183 7.9183 8.0978 8.0978 8.0978 8.0978 8.1313 8.1313 8.1313 8.1313 8.2202 8.2202 8.2202 8.2202 8.4728 8.4728 8.4728 8.4728 8.5048 8.5048 8.5048 8.5048 8.9518 8.9518 8.9518 8.9518 9.2052 9.2052 9.2052 9.2052 9.2112 9.2112 9.2112 9.2112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 23554 PWs) bands (ev): -28.6882 -28.6882 -28.6847 -28.6846 -28.6828 -28.6828 -28.6727 -28.6727 -28.6695 -28.6695 -28.6685 -28.6685 -28.6031 -28.6031 -28.5959 -28.5959 -28.5958 -28.5958 -28.5949 -28.5949 -28.5918 -28.5918 -28.5917 -28.5917 -28.4097 -28.4097 -28.4095 -28.4095 -11.5264 -11.5264 -11.5232 -11.5229 -11.5112 -11.5108 -11.4781 -11.4778 -11.4722 -11.4716 -11.4648 -11.4631 -11.4252 -11.4244 -11.4217 -11.4216 -11.4132 -11.4132 -11.4015 -11.4013 -11.3979 -11.3970 -11.3618 -11.3617 -11.2388 -11.2379 -11.2321 -11.2314 -10.4494 -10.4445 -10.4304 -10.4284 -10.4177 -10.4155 -10.3830 -10.3789 -10.3726 -10.3725 -10.3661 -10.3648 -10.3486 -10.3471 -10.3431 -10.3379 -10.3283 -10.3277 -10.3178 -10.3143 -10.3091 -10.3077 -10.3070 -10.3011 -10.2990 -10.2967 -10.2946 -10.2916 -10.2867 -10.2791 -10.2778 -10.2727 -10.2677 -10.2652 -10.2576 -10.2487 -10.2379 -10.2360 -10.2309 -10.2298 -10.2123 -10.2122 -10.2051 -10.2032 -10.1948 -10.1941 -10.1934 -10.1928 -10.0969 -10.0969 -10.0899 -10.0894 -10.0753 -10.0734 -10.0685 -10.0663 2.1606 2.1645 2.1675 2.1738 2.1865 2.1872 2.1910 2.1928 2.1962 2.1965 2.2101 2.2131 2.2353 2.2409 2.2467 2.2478 2.2519 2.2541 2.2816 2.2836 2.2907 2.2932 2.2939 2.3028 2.4076 2.4078 2.9376 2.9461 3.2342 3.2362 3.3806 3.3911 3.5603 3.5658 3.5802 3.5857 3.5975 3.5975 3.6096 3.6111 3.6189 3.6240 3.6367 3.6385 3.6500 3.6514 3.6539 3.6663 3.6706 3.6739 3.6846 3.6916 3.6917 3.7002 3.7123 3.7140 3.7332 3.7377 3.7512 3.7531 3.7660 3.7679 3.7860 3.7926 3.8062 3.8102 3.8105 3.8203 3.8338 3.8377 3.8704 3.8891 5.6789 5.6880 5.9207 5.9372 6.0068 6.0245 6.3207 6.3776 6.4882 6.4908 6.6033 6.6296 6.8092 6.8722 7.0602 7.0890 7.1681 7.1895 7.2506 7.3482 7.4425 7.4730 7.4760 7.5368 7.6543 7.6558 7.6971 7.7138 7.8125 7.8344 7.8673 7.8681 7.9005 7.9772 7.9934 8.0423 8.0720 8.0800 8.0974 8.1220 8.1298 8.1838 8.2775 8.2859 8.3667 8.3760 8.3938 8.4290 8.4742 8.4771 8.5530 8.6052 8.7195 8.7341 8.7386 8.7672 8.7815 8.7947 9.0751 9.1046 9.2044 9.2430 9.3817 9.3833 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 0.9762 0.8137 0.7783 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3865 ( 23578 PWs) bands (ev): -28.6861 -28.6861 -28.6828 -28.6828 -28.6807 -28.6807 -28.6746 -28.6745 -28.6715 -28.6715 -28.6706 -28.6706 -28.6019 -28.6019 -28.5961 -28.5961 -28.5953 -28.5953 -28.5952 -28.5952 -28.5924 -28.5924 -28.5923 -28.5923 -28.4097 -28.4097 -28.4096 -28.4096 -11.5190 -11.5190 -11.5164 -11.5159 -11.5054 -11.5048 -11.4846 -11.4843 -11.4766 -11.4759 -11.4691 -11.4676 -11.4224 -11.4219 -11.4195 -11.4194 -11.4061 -11.4059 -11.4054 -11.4053 -11.4022 -11.4016 -11.3693 -11.3691 -11.2394 -11.2388 -11.2347 -11.2342 -10.4377 -10.4340 -10.4209 -10.4192 -10.4048 -10.4025 -10.3846 -10.3811 -10.3754 -10.3750 -10.3660 -10.3627 -10.3522 -10.3507 -10.3470 -10.3416 -10.3302 -10.3285 -10.3279 -10.3263 -10.3178 -10.3159 -10.3053 -10.3052 -10.2991 -10.2957 -10.2914 -10.2868 -10.2812 -10.2769 -10.2712 -10.2695 -10.2628 -10.2612 -10.2566 -10.2536 -10.2418 -10.2411 -10.2233 -10.2225 -10.2175 -10.2149 -10.2102 -10.2101 -10.2009 -10.2004 -10.1923 -10.1920 -10.0949 -10.0949 -10.0902 -10.0900 -10.0769 -10.0756 -10.0727 -10.0712 2.1605 2.1642 2.1677 2.1753 2.1823 2.1827 2.1869 2.1885 2.1975 2.2011 2.2069 2.2084 2.2371 2.2443 2.2518 2.2539 2.2558 2.2574 2.2799 2.2843 2.2874 2.2928 2.2943 2.3008 2.5831 2.5850 3.0509 3.0566 3.3281 3.3293 3.3563 3.3632 3.5182 3.5265 3.5783 3.5824 3.5899 3.6028 3.6100 3.6161 3.6222 3.6262 3.6369 3.6428 3.6475 3.6499 3.6564 3.6597 3.6718 3.6765 3.6829 3.6916 3.6963 3.7060 3.7116 3.7144 3.7284 3.7394 3.7419 3.7453 3.7575 3.7666 3.7814 3.7944 3.7983 3.8000 3.8104 3.8212 3.8372 3.8473 3.8748 3.8861 5.4960 5.5007 5.8565 5.8622 6.0058 6.0262 6.0473 6.0587 6.2462 6.3018 6.4654 6.4776 6.5936 6.6072 6.8261 6.8561 7.0500 7.1071 7.1594 7.2075 7.4841 7.5031 7.6318 7.6336 7.6798 7.7283 7.8366 7.8461 7.9372 7.9599 7.9622 7.9709 8.0387 8.0552 8.0757 8.1011 8.1236 8.1343 8.1701 8.1762 8.2438 8.2568 8.3028 8.3074 8.4134 8.4262 8.4501 8.4732 8.4903 8.5146 8.5558 8.5910 8.7104 8.7143 8.8180 8.8481 8.8632 8.8710 9.0580 9.0727 9.2744 9.3050 9.3805 9.3852 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 0.6588 0.3234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7729 ( 23572 PWs) bands (ev): -28.6817 -28.6817 -28.6817 -28.6817 -28.6758 -28.6758 -28.6758 -28.6758 -28.6757 -28.6757 -28.6757 -28.6757 -28.5990 -28.5990 -28.5990 -28.5990 -28.5939 -28.5939 -28.5939 -28.5939 -28.5938 -28.5938 -28.5938 -28.5938 -28.4097 -28.4097 -28.4097 -28.4097 -11.5034 -11.5034 -11.5033 -11.5033 -11.5009 -11.5009 -11.5009 -11.5009 -11.4781 -11.4781 -11.4775 -11.4775 -11.4147 -11.4147 -11.4145 -11.4145 -11.4118 -11.4118 -11.4118 -11.4118 -11.3875 -11.3875 -11.3872 -11.3872 -11.2385 -11.2385 -11.2384 -11.2384 -10.4128 -10.4128 -10.4128 -10.4128 -10.3939 -10.3939 -10.3936 -10.3936 -10.3728 -10.3728 -10.3696 -10.3696 -10.3484 -10.3484 -10.3467 -10.3467 -10.3361 -10.3361 -10.3278 -10.3278 -10.3181 -10.3181 -10.3145 -10.3145 -10.2995 -10.2995 -10.2929 -10.2929 -10.2688 -10.2688 -10.2658 -10.2658 -10.2561 -10.2561 -10.2541 -10.2541 -10.2440 -10.2440 -10.2422 -10.2422 -10.2091 -10.2091 -10.2089 -10.2089 -10.2010 -10.2010 -10.2000 -10.2000 -10.0917 -10.0917 -10.0917 -10.0917 -10.0771 -10.0771 -10.0771 -10.0771 2.1670 2.1670 2.1691 2.1691 2.1777 2.1777 2.1832 2.1832 2.2010 2.2010 2.2041 2.2041 2.2490 2.2490 2.2509 2.2509 2.2711 2.2711 2.2711 2.2711 2.2906 2.2906 2.2957 2.2957 2.9808 2.9808 2.9843 2.9843 3.3867 3.3867 3.3869 3.3869 3.5130 3.5130 3.5167 3.5167 3.5910 3.5910 3.6095 3.6095 3.6240 3.6240 3.6311 3.6311 3.6514 3.6514 3.6600 3.6600 3.6780 3.6780 3.6841 3.6841 3.6991 3.6991 3.7085 3.7085 3.7339 3.7339 3.7351 3.7351 3.7733 3.7733 3.7830 3.7830 3.8038 3.8038 3.8050 3.8050 3.8601 3.8601 3.8606 3.8606 5.4304 5.4304 5.4343 5.4343 5.9982 5.9982 6.0114 6.0114 6.1510 6.1510 6.1564 6.1564 6.7242 6.7242 6.7337 6.7337 7.2293 7.2293 7.2467 7.2467 7.3672 7.3672 7.4063 7.4063 7.6910 7.6910 7.7043 7.7043 8.0011 8.0011 8.0155 8.0155 8.0651 8.0651 8.0676 8.0676 8.1990 8.1990 8.2308 8.2308 8.2632 8.2632 8.2744 8.2744 8.4713 8.4713 8.4785 8.4785 8.6405 8.6405 8.6705 8.6705 8.8724 8.8724 8.8839 8.8839 9.1811 9.1811 9.1921 9.1921 9.2437 9.2437 9.2450 9.2450 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 0.9999 0.9999 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 23538 PWs) bands (ev): -28.6866 -28.6866 -28.6866 -28.6866 -28.6828 -28.6828 -28.6709 -28.6709 -28.6709 -28.6709 -28.6685 -28.6685 -28.6032 -28.6032 -28.5958 -28.5958 -28.5958 -28.5958 -28.5949 -28.5949 -28.5918 -28.5918 -28.5918 -28.5918 -28.4096 -28.4096 -28.4096 -28.4096 -11.5263 -11.5263 -11.5188 -11.5181 -11.5175 -11.5175 -11.4766 -11.4766 -11.4694 -11.4694 -11.4683 -11.4664 -11.4250 -11.4250 -11.4235 -11.4228 -11.4136 -11.4136 -11.3975 -11.3971 -11.3967 -11.3967 -11.3629 -11.3629 -11.2359 -11.2353 -11.2353 -11.2343 -10.4430 -10.4430 -10.4377 -10.4296 -10.4187 -10.4187 -10.3821 -10.3821 -10.3804 -10.3640 -10.3590 -10.3590 -10.3572 -10.3515 -10.3441 -10.3441 -10.3323 -10.3323 -10.3208 -10.3208 -10.3067 -10.3067 -10.3030 -10.2961 -10.2958 -10.2958 -10.2900 -10.2868 -10.2868 -10.2767 -10.2767 -10.2714 -10.2630 -10.2630 -10.2407 -10.2407 -10.2398 -10.2348 -10.2348 -10.2337 -10.2189 -10.2179 -10.2047 -10.2025 -10.1975 -10.1975 -10.1929 -10.1929 -10.0961 -10.0961 -10.0938 -10.0938 -10.0753 -10.0694 -10.0690 -10.0690 2.1640 2.1640 2.1651 2.1772 2.1872 2.1872 2.1924 2.1924 2.1972 2.2007 2.2139 2.2139 2.2379 2.2452 2.2452 2.2478 2.2698 2.2702 2.2702 2.2782 2.2782 2.2917 2.2917 2.2936 2.7678 2.7678 2.7747 2.7895 2.7895 2.7978 3.5256 3.5503 3.5706 3.5706 3.5794 3.5883 3.5883 3.6033 3.6127 3.6127 3.6287 3.6287 3.6357 3.6377 3.6377 3.6456 3.6682 3.6682 3.6694 3.6851 3.6851 3.6984 3.7034 3.7034 3.7115 3.7124 3.7124 3.7462 3.7476 3.7476 3.7637 3.7673 3.7673 3.7901 3.8017 3.8017 3.8154 3.8154 3.8443 3.8506 3.8506 3.8664 5.9169 5.9169 5.9519 5.9719 5.9968 5.9968 6.4785 6.4785 6.5193 6.6660 6.6660 6.6931 6.7904 6.9434 6.9434 7.0201 7.0627 7.0627 7.2400 7.2778 7.2778 7.3524 7.4755 7.4755 7.5501 7.5501 7.5577 7.5692 7.7866 7.7866 7.7930 7.7930 7.8790 7.9238 7.9978 7.9978 8.0809 8.0809 8.1336 8.2319 8.2566 8.2566 8.3042 8.3042 8.3467 8.3504 8.3504 8.3979 8.4300 8.4300 8.7073 8.7103 8.7103 8.7329 8.7765 8.7765 8.8503 8.8503 8.9854 8.9854 9.0322 9.0418 9.5981 9.5982 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 0.7845 0.7845 0.0148 0.0148 0.0086 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3865 ( 23580 PWs) bands (ev): -28.6847 -28.6847 -28.6847 -28.6846 -28.6807 -28.6807 -28.6728 -28.6728 -28.6728 -28.6728 -28.6706 -28.6706 -28.6020 -28.6020 -28.5961 -28.5961 -28.5952 -28.5952 -28.5952 -28.5952 -28.5924 -28.5924 -28.5924 -28.5924 -28.4096 -28.4096 -28.4096 -28.4096 -11.5189 -11.5189 -11.5127 -11.5118 -11.5113 -11.5113 -11.4838 -11.4838 -11.4729 -11.4729 -11.4722 -11.4705 -11.4218 -11.4218 -11.4206 -11.4203 -11.4064 -11.4064 -11.4019 -11.4018 -11.4015 -11.4015 -11.3705 -11.3705 -11.2373 -11.2370 -11.2370 -11.2362 -10.4345 -10.4345 -10.4263 -10.4186 -10.4048 -10.4048 -10.3846 -10.3846 -10.3822 -10.3699 -10.3605 -10.3605 -10.3571 -10.3509 -10.3479 -10.3479 -10.3357 -10.3357 -10.3241 -10.3241 -10.3114 -10.3114 -10.3027 -10.3027 -10.3025 -10.3012 -10.2829 -10.2829 -10.2788 -10.2760 -10.2654 -10.2654 -10.2603 -10.2603 -10.2505 -10.2505 -10.2489 -10.2390 -10.2257 -10.2257 -10.2179 -10.2167 -10.2111 -10.2111 -10.2045 -10.2013 -10.1925 -10.1925 -10.0946 -10.0946 -10.0936 -10.0936 -10.0777 -10.0729 -10.0722 -10.0722 2.1625 2.1625 2.1659 2.1737 2.1829 2.1829 2.1957 2.1957 2.1959 2.1960 2.2099 2.2099 2.2435 2.2481 2.2481 2.2543 2.2723 2.2736 2.2736 2.2763 2.2763 2.2885 2.2921 2.2921 2.8998 2.8998 2.9120 2.9337 2.9411 2.9411 3.5143 3.5143 3.5294 3.5608 3.5778 3.5778 3.5891 3.5954 3.6079 3.6079 3.6283 3.6283 3.6366 3.6366 3.6416 3.6466 3.6717 3.6717 3.6731 3.6793 3.6824 3.6824 3.6996 3.6996 3.7065 3.7214 3.7232 3.7232 3.7417 3.7417 3.7638 3.7648 3.7648 3.7757 3.7882 3.7882 3.8110 3.8110 3.8384 3.8384 3.8434 3.8495 5.6825 5.6848 5.6962 5.6962 5.9945 5.9945 6.3645 6.4249 6.4585 6.4585 6.5073 6.5073 6.5502 6.5502 6.8008 6.8008 6.8184 6.8532 7.3147 7.3147 7.3905 7.4063 7.4288 7.4288 7.7796 7.7796 7.7911 7.8484 7.8484 7.8527 8.0117 8.0271 8.0271 8.0447 8.0553 8.0553 8.1194 8.1194 8.1230 8.1773 8.1773 8.2218 8.2698 8.2698 8.3065 8.3380 8.4719 8.4719 8.5385 8.5385 8.7084 8.7340 8.7414 8.7414 8.8156 8.8156 8.9497 8.9498 9.0312 9.0312 9.0439 9.0483 9.5490 9.5609 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 0.9995 0.9983 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7729 ( 23592 PWs) bands (ev): -28.6816 -28.6816 -28.6816 -28.6816 -28.6758 -28.6758 -28.6758 -28.6758 -28.6757 -28.6757 -28.6757 -28.6757 -28.5990 -28.5990 -28.5990 -28.5990 -28.5939 -28.5939 -28.5938 -28.5938 -28.5937 -28.5937 -28.5937 -28.5937 -28.4097 -28.4097 -28.4097 -28.4097 -11.5044 -11.5044 -11.5041 -11.5041 -11.5019 -11.5019 -11.5000 -11.5000 -11.4781 -11.4781 -11.4769 -11.4769 -11.4146 -11.4146 -11.4143 -11.4143 -11.4103 -11.4103 -11.4099 -11.4099 -11.3891 -11.3891 -11.3882 -11.3882 -11.2386 -11.2386 -11.2384 -11.2384 -10.4177 -10.4177 -10.4068 -10.4068 -10.4041 -10.4041 -10.3887 -10.3887 -10.3789 -10.3789 -10.3641 -10.3641 -10.3519 -10.3519 -10.3404 -10.3404 -10.3359 -10.3359 -10.3329 -10.3329 -10.3142 -10.3142 -10.3108 -10.3108 -10.3002 -10.3002 -10.2880 -10.2880 -10.2704 -10.2704 -10.2671 -10.2671 -10.2564 -10.2564 -10.2550 -10.2550 -10.2430 -10.2430 -10.2377 -10.2377 -10.2112 -10.2112 -10.2063 -10.2063 -10.2043 -10.2043 -10.2018 -10.2018 -10.0945 -10.0945 -10.0915 -10.0915 -10.0779 -10.0779 -10.0757 -10.0757 2.1636 2.1636 2.1694 2.1694 2.1780 2.1780 2.1922 2.1922 2.1961 2.1961 2.2075 2.2075 2.2556 2.2556 2.2605 2.2605 2.2637 2.2637 2.2773 2.2773 2.2781 2.2781 2.2927 2.2927 3.0846 3.0846 3.1141 3.1141 3.2593 3.2593 3.2900 3.2900 3.5374 3.5374 3.5444 3.5444 3.5807 3.5807 3.5952 3.5952 3.6138 3.6138 3.6283 3.6283 3.6522 3.6522 3.6668 3.6668 3.6768 3.6768 3.6873 3.6873 3.6894 3.6894 3.7099 3.7099 3.7151 3.7151 3.7262 3.7262 3.7617 3.7617 3.7711 3.7711 3.7739 3.7739 3.8066 3.8066 3.8188 3.8188 3.8332 3.8332 5.3945 5.3945 5.4058 5.4058 6.0696 6.0696 6.1223 6.1223 6.2680 6.2680 6.3397 6.3397 6.8203 6.8203 6.8600 6.8600 7.0788 7.0788 7.0796 7.0796 7.2727 7.2727 7.2870 7.2870 7.7016 7.7016 7.7542 7.7542 7.8881 7.8881 7.9166 7.9166 8.0217 8.0217 8.0379 8.0379 8.2266 8.2266 8.2474 8.2474 8.3135 8.3135 8.3610 8.3610 8.3680 8.3680 8.4310 8.4310 8.8224 8.8224 8.8415 8.8415 8.8484 8.8484 8.8947 8.8947 9.1160 9.1160 9.1446 9.1446 9.2240 9.2241 9.2412 9.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4931 ev ! total energy = -1494.24006846 Ry Harris-Foulkes estimate = -1494.24006847 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -391.83090414 Ry hartree contribution = 282.27016432 Ry xc contribution = -446.76092302 Ry ewald contribution = -937.91760615 Ry smearing contrib. (-TS) = -0.00079948 Ry convergence has been achieved in 12 iterations Writing output data file Sr7Au3.save init_run : 15.63s CPU 11.67s WALL ( 1 calls) electrons : 532.46s CPU 408.16s WALL ( 1 calls) Called by init_run: wfcinit : 12.19s CPU 9.36s WALL ( 1 calls) potinit : 0.41s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 387.82s CPU 330.21s WALL ( 13 calls) sum_band : 126.96s CPU 66.98s WALL ( 13 calls) v_of_rho : 1.46s CPU 0.74s WALL ( 13 calls) v_h : 0.18s CPU 0.10s WALL ( 13 calls) v_xc : 1.28s CPU 0.64s WALL ( 13 calls) newd : 15.61s CPU 9.69s WALL ( 13 calls) mix_rho : 0.78s CPU 0.40s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.16s CPU 0.58s WALL ( 243 calls) cegterg : 371.47s CPU 321.74s WALL ( 117 calls) Called by sum_band: sum_band:bec : 10.41s CPU 5.29s WALL ( 117 calls) addusdens : 9.92s CPU 6.41s WALL ( 13 calls) Called by *egterg: h_psi : 230.99s CPU 180.14s WALL ( 655 calls) s_psi : 23.88s CPU 23.80s WALL ( 655 calls) g_psi : 0.23s CPU 0.23s WALL ( 529 calls) cdiaghg : 86.70s CPU 87.06s WALL ( 637 calls) cegterg:over : 14.93s CPU 14.91s WALL ( 529 calls) cegterg:upda : 10.66s CPU 10.83s WALL ( 529 calls) cegterg:last : 4.12s CPU 4.12s WALL ( 117 calls) cdiaghg:chol : 3.98s CPU 4.06s WALL ( 637 calls) cdiaghg:inve : 3.61s CPU 3.55s WALL ( 637 calls) cdiaghg:para : 7.00s CPU 7.10s WALL ( 1274 calls) Called by h_psi: h_psi:vloc : 193.12s CPU 142.18s WALL ( 655 calls) h_psi:vnl : 37.18s CPU 37.41s WALL ( 655 calls) add_vuspsi : 18.80s CPU 18.96s WALL ( 655 calls) General routines calbec : 36.08s CPU 27.44s WALL ( 772 calls) fft : 4.73s CPU 2.44s WALL ( 397 calls) ffts : 0.44s CPU 0.23s WALL ( 104 calls) fftw : 242.67s CPU 163.80s WALL ( 381292 calls) interpolate : 1.31s CPU 0.68s WALL ( 104 calls) Parallel routines fft_scatter : 141.84s CPU 108.52s WALL ( 381793 calls) PWSCF : 9m21.12s CPU 7m17.50s WALL This run was terminated on: 17:57:48 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=