Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 k-point group (pool) 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 62 35 10 4358 1795 270 Max 63 36 11 4367 1822 278 Sum 2245 1261 361 156945 65131 9869 bravais-lattice index = 14 lattice parameter (alat) = 8.7683 a.u. unit-cell volume = 1064.4701 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 8.768329 celldm(2)= 1.000000 celldm(3)= 1.823276 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 1.823276 ) 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 0.548463 ) 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) 24 Sym. Ops., with inversion, found (12 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 ) ( -0.9116379 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9116379 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 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 ) ( -0.9116379 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 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 ) ( -0.9116379 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 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 ) ( 0.9116379 ) isym = 10 180 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 ) ( 0.9116379 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9116379 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9116379 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9116379 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9116379 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9116379 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9116379 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1828211), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1828211), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1828211), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1828211), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1828211), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1828211), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1828211), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 156945 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 65131 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 478, 98) NL pseudopotentials 0.55 Mb ( 239, 152) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4360) G-vector shells 0.02 Mb ( 2115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 478, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.45 Mb ( 152, 2, 98) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 81.99424, renormalised to 82.00000 Starting wfc are 96 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 1.4 total cpu time spent up to now is 12.4 secs total energy = -930.54373771 Ry Harris-Foulkes estimate = -930.83094012 Ry estimated scf accuracy < 0.43229249 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 3.6 total cpu time spent up to now is 17.7 secs total energy = -930.59753237 Ry Harris-Foulkes estimate = -930.90071947 Ry estimated scf accuracy < 0.60625085 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.0 secs total energy = -930.72180193 Ry Harris-Foulkes estimate = -930.72277586 Ry estimated scf accuracy < 0.00349592 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 5.9 total cpu time spent up to now is 29.5 secs total energy = -930.72517211 Ry Harris-Foulkes estimate = -930.72546364 Ry estimated scf accuracy < 0.00067204 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 2.7 total cpu time spent up to now is 33.8 secs total energy = -930.72522449 Ry Harris-Foulkes estimate = -930.72524117 Ry estimated scf accuracy < 0.00003215 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 4.0 total cpu time spent up to now is 39.4 secs total energy = -930.72523697 Ry Harris-Foulkes estimate = -930.72523776 Ry estimated scf accuracy < 0.00000166 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.7 total cpu time spent up to now is 44.0 secs total energy = -930.72523720 Ry Harris-Foulkes estimate = -930.72523723 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-11, avg # of iterations = 4.0 total cpu time spent up to now is 49.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8187 PWs) bands (ev): -67.5364 -67.5364 -67.5336 -67.5336 -67.5333 -67.5333 -67.5305 -67.5305 -67.4090 -67.4090 -67.4089 -67.4089 -34.4834 -34.4834 -34.4769 -34.4769 -34.4714 -34.4714 -34.4646 -34.4646 -34.3525 -34.3525 -34.3522 -34.3522 -34.2012 -34.2012 -34.1972 -34.1972 -34.1948 -34.1948 -34.1860 -34.1860 -34.1855 -34.1855 -34.1818 -34.1818 -34.1741 -34.1741 -34.1653 -34.1653 -34.0776 -34.0776 -34.0772 -34.0772 -34.0463 -34.0463 -34.0462 -34.0462 0.2245 0.2245 1.3928 1.3928 2.2876 2.2876 2.2937 2.2937 2.3804 2.3804 2.7243 2.7243 3.5029 3.5029 3.5826 3.5826 3.6158 3.6158 3.7359 3.7359 3.9279 3.9279 4.0362 4.0362 4.0887 4.0887 8.7978 8.7978 9.1666 9.1666 9.6749 9.6749 10.1087 10.1087 10.1577 10.1577 10.6179 10.6179 11.2345 11.2345 11.7702 11.7702 11.8445 11.8445 12.3118 12.3118 12.4491 12.4491 12.6064 12.6065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1828 ( 8163 PWs) bands (ev): -67.5360 -67.5360 -67.5349 -67.5349 -67.5320 -67.5320 -67.5309 -67.5309 -67.4090 -67.4090 -67.4089 -67.4089 -34.4823 -34.4823 -34.4793 -34.4793 -34.4688 -34.4688 -34.4657 -34.4657 -34.3525 -34.3525 -34.3522 -34.3522 -34.2004 -34.2004 -34.1985 -34.1985 -34.1930 -34.1930 -34.1886 -34.1886 -34.1847 -34.1847 -34.1827 -34.1827 -34.1710 -34.1710 -34.1669 -34.1669 -34.0775 -34.0775 -34.0772 -34.0772 -34.0463 -34.0463 -34.0462 -34.0462 0.4423 0.4423 1.0039 1.0039 2.2887 2.2887 2.2918 2.2918 2.3924 2.3924 2.4771 2.4771 3.5838 3.5838 3.5980 3.5980 3.7221 3.7221 3.7431 3.7431 3.9550 3.9550 4.0092 4.0092 4.9790 4.9790 6.9553 6.9553 9.3455 9.3455 9.7795 9.7795 9.8948 9.8948 10.4046 10.4046 11.3584 11.3584 11.4671 11.4671 11.5444 11.5444 11.7051 11.7051 11.8015 11.8015 11.9926 11.9926 12.1121 12.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 8177 PWs) bands (ev): -67.5362 -67.5362 -67.5335 -67.5335 -67.5334 -67.5334 -67.5307 -67.5307 -67.4090 -67.4090 -67.4090 -67.4090 -34.4828 -34.4828 -34.4761 -34.4761 -34.4722 -34.4722 -34.4652 -34.4652 -34.3529 -34.3529 -34.3525 -34.3525 -34.2005 -34.2005 -34.1969 -34.1969 -34.1950 -34.1950 -34.1865 -34.1865 -34.1855 -34.1855 -34.1826 -34.1826 -34.1729 -34.1729 -34.1655 -34.1655 -34.0776 -34.0776 -34.0772 -34.0772 -34.0463 -34.0463 -34.0463 -34.0463 0.4969 0.4969 1.6431 1.6431 2.2902 2.2902 2.3024 2.3024 2.3888 2.3888 2.6781 2.6781 3.5405 3.5405 3.6092 3.6092 3.6346 3.6346 3.7448 3.7448 3.8960 3.8960 4.0575 4.0575 4.3212 4.3212 7.4314 7.4314 8.3482 8.3482 8.7514 8.7514 9.0832 9.0832 9.9853 9.9853 10.1143 10.1143 10.7582 10.7582 11.0197 11.0197 11.8050 11.8050 11.9565 11.9565 12.0584 12.0584 12.3646 12.3646 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1828 ( 8155 PWs) bands (ev): -67.5358 -67.5358 -67.5348 -67.5348 -67.5321 -67.5321 -67.5311 -67.5311 -67.4090 -67.4090 -67.4089 -67.4089 -34.4817 -34.4817 -34.4788 -34.4788 -34.4694 -34.4694 -34.4664 -34.4664 -34.3527 -34.3527 -34.3526 -34.3526 -34.1998 -34.1998 -34.1980 -34.1980 -34.1932 -34.1932 -34.1890 -34.1890 -34.1848 -34.1848 -34.1829 -34.1829 -34.1705 -34.1705 -34.1670 -34.1670 -34.0774 -34.0774 -34.0772 -34.0772 -34.0463 -34.0463 -34.0463 -34.0463 0.7130 0.7130 1.2687 1.2687 2.2931 2.2931 2.2994 2.2994 2.3993 2.3993 2.4728 2.4728 3.5961 3.5961 3.6142 3.6142 3.7105 3.7105 3.7472 3.7472 3.9351 3.9351 4.0093 4.0093 5.2113 5.2113 7.0787 7.0787 7.6801 7.6801 8.2677 8.2677 8.8673 8.8673 9.4939 9.4939 10.3860 10.3860 10.8470 10.8470 11.7759 11.7759 12.4974 12.4974 12.6646 12.6646 12.7643 12.7643 13.0541 13.0541 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 0.0832 0.0832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8150 PWs) bands (ev): -67.5357 -67.5357 -67.5339 -67.5339 -67.5330 -67.5330 -67.5312 -67.5312 -67.4090 -67.4090 -67.4089 -67.4089 -34.4812 -34.4812 -34.4744 -34.4744 -34.4740 -34.4740 -34.4670 -34.4670 -34.3535 -34.3535 -34.3531 -34.3531 -34.1993 -34.1993 -34.1961 -34.1961 -34.1942 -34.1942 -34.1886 -34.1886 -34.1860 -34.1860 -34.1832 -34.1832 -34.1708 -34.1708 -34.1660 -34.1660 -34.0774 -34.0774 -34.0771 -34.0771 -34.0465 -34.0465 -34.0464 -34.0464 1.2559 1.2559 2.1098 2.1098 2.3266 2.3266 2.3382 2.3382 2.4075 2.4075 2.8400 2.8400 3.4815 3.4815 3.6611 3.6611 3.7446 3.7446 3.7899 3.7899 3.8647 3.8647 4.0254 4.0254 5.0863 5.0863 5.2605 5.2605 6.3312 6.3312 7.6556 7.6556 8.1109 8.1109 9.1051 9.1051 9.6302 9.6302 10.3241 10.3241 11.2125 11.2125 11.4072 11.4072 11.4928 11.4928 11.5676 11.5676 13.4087 13.4087 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.1828 ( 8132 PWs) bands (ev): -67.5354 -67.5354 -67.5346 -67.5346 -67.5322 -67.5322 -67.5315 -67.5315 -67.4090 -67.4090 -67.4089 -67.4089 -34.4802 -34.4802 -34.4777 -34.4777 -34.4706 -34.4706 -34.4680 -34.4680 -34.3534 -34.3534 -34.3532 -34.3532 -34.1988 -34.1988 -34.1972 -34.1972 -34.1929 -34.1929 -34.1897 -34.1897 -34.1854 -34.1854 -34.1836 -34.1836 -34.1695 -34.1695 -34.1671 -34.1671 -34.0773 -34.0773 -34.0772 -34.0772 -34.0465 -34.0465 -34.0464 -34.0464 1.4523 1.4523 1.9091 1.9091 2.3225 2.3225 2.3328 2.3328 2.4304 2.4304 2.5520 2.5520 3.5880 3.5880 3.6433 3.6433 3.7401 3.7401 3.7792 3.7792 3.9312 3.9312 4.0151 4.0151 5.1648 5.1648 5.8059 5.8059 6.1894 6.1894 7.7483 7.7483 7.9692 7.9692 8.6248 8.6248 9.4229 9.4229 9.9333 9.9333 10.6293 10.6293 11.5876 11.5876 12.1920 12.1920 12.6509 12.6509 13.6220 13.6220 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 0.0000 0.0000 0.0000 0.0000 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 ( 8104 PWs) bands (ev): -67.5353 -67.5353 -67.5342 -67.5342 -67.5326 -67.5326 -67.5316 -67.5316 -67.4090 -67.4090 -67.4089 -67.4089 -34.4797 -34.4797 -34.4758 -34.4758 -34.4726 -34.4726 -34.4684 -34.4684 -34.3538 -34.3538 -34.3534 -34.3534 -34.1990 -34.1990 -34.1950 -34.1950 -34.1936 -34.1936 -34.1901 -34.1901 -34.1864 -34.1864 -34.1832 -34.1832 -34.1695 -34.1695 -34.1667 -34.1667 -34.0773 -34.0773 -34.0771 -34.0771 -34.0466 -34.0466 -34.0465 -34.0465 1.8919 1.8919 2.1559 2.1559 2.3742 2.3742 2.3906 2.3906 2.6735 2.6735 2.9131 2.9131 3.5495 3.5495 3.7163 3.7163 3.7453 3.7453 3.8183 3.8183 4.0014 4.0014 4.0531 4.0531 4.3774 4.3774 4.8017 4.8017 5.9154 5.9154 6.9530 6.9530 7.3123 7.3123 8.7179 8.7179 9.4913 9.4913 10.4518 10.4518 11.1375 11.1375 11.3565 11.3565 12.0780 12.0780 12.1781 12.1781 12.2621 12.2621 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 0.0000 0.0000 0.0000 0.0000 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 0.1828 ( 8168 PWs) bands (ev): -67.5351 -67.5351 -67.5346 -67.5346 -67.5323 -67.5323 -67.5318 -67.5318 -67.4090 -67.4090 -67.4090 -67.4090 -34.4791 -34.4791 -34.4773 -34.4773 -34.4711 -34.4711 -34.4692 -34.4692 -34.3537 -34.3537 -34.3536 -34.3536 -34.1985 -34.1985 -34.1967 -34.1967 -34.1923 -34.1923 -34.1901 -34.1901 -34.1860 -34.1860 -34.1840 -34.1840 -34.1688 -34.1688 -34.1674 -34.1674 -34.0773 -34.0773 -34.0772 -34.0772 -34.0466 -34.0466 -34.0465 -34.0465 1.9735 1.9735 2.1077 2.1077 2.3642 2.3642 2.3727 2.3727 2.7576 2.7576 2.9606 2.9606 3.5631 3.5631 3.6718 3.6718 3.7621 3.7621 3.8771 3.8771 4.0023 4.0023 4.0318 4.0318 4.0428 4.0428 4.3832 4.3832 6.8218 6.8218 7.4840 7.4840 7.6456 7.6456 8.2570 8.2570 9.3100 9.3100 9.3960 9.3960 10.5405 10.5405 10.5522 10.5522 12.0070 12.0070 12.4565 12.4565 13.5867 13.5867 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 0.1669 0.1669 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 8147 PWs) bands (ev): -67.5358 -67.5358 -67.5337 -67.5337 -67.5331 -67.5331 -67.5311 -67.5311 -67.4090 -67.4090 -67.4089 -67.4089 -34.4816 -34.4816 -34.4747 -34.4747 -34.4736 -34.4736 -34.4665 -34.4665 -34.3533 -34.3533 -34.3530 -34.3530 -34.1994 -34.1994 -34.1964 -34.1964 -34.1945 -34.1945 -34.1880 -34.1880 -34.1861 -34.1861 -34.1829 -34.1829 -34.1713 -34.1713 -34.1658 -34.1658 -34.0775 -34.0775 -34.0771 -34.0771 -34.0465 -34.0465 -34.0464 -34.0464 1.0203 1.0203 2.0448 2.0448 2.2956 2.2956 2.3190 2.3190 2.4003 2.4003 2.7125 2.7125 3.5434 3.5434 3.6370 3.6370 3.6909 3.6909 3.7748 3.7748 3.8648 3.8648 4.0259 4.0259 4.8589 4.8589 6.1481 6.1481 6.6078 6.6078 7.6914 7.6914 8.4168 8.4168 8.8756 8.8756 9.7175 9.7175 10.6379 10.6379 10.8557 10.8557 11.6632 11.6632 11.9071 11.9071 13.0775 13.0775 13.4094 13.4094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1828 ( 8129 PWs) bands (ev): -67.5355 -67.5355 -67.5346 -67.5346 -67.5322 -67.5322 -67.5314 -67.5314 -67.4090 -67.4090 -67.4089 -67.4089 -34.4807 -34.4807 -34.4779 -34.4779 -34.4703 -34.4703 -34.4675 -34.4675 -34.3533 -34.3533 -34.3530 -34.3530 -34.1990 -34.1990 -34.1972 -34.1972 -34.1932 -34.1932 -34.1896 -34.1896 -34.1856 -34.1856 -34.1830 -34.1830 -34.1698 -34.1698 -34.1670 -34.1670 -34.0774 -34.0774 -34.0771 -34.0771 -34.0464 -34.0464 -34.0464 -34.0464 1.2288 1.2288 1.7507 1.7507 2.3004 2.3004 2.3133 2.3133 2.4121 2.4121 2.4899 2.4899 3.6097 3.6097 3.6296 3.6296 3.7107 3.7107 3.7807 3.7807 3.9142 3.9142 4.0155 4.0155 5.5188 5.5188 6.4468 6.4468 6.5069 6.5069 7.3997 7.3997 7.7654 7.7654 8.0226 8.0226 10.6202 10.6202 10.7154 10.7154 11.5907 11.5907 11.8147 11.8147 12.3635 12.3635 12.4918 12.4918 12.5756 12.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 8140 PWs) bands (ev): -67.5353 -67.5353 -67.5342 -67.5342 -67.5326 -67.5326 -67.5316 -67.5316 -67.4090 -67.4090 -67.4090 -67.4090 -34.4798 -34.4798 -34.4758 -34.4758 -34.4726 -34.4726 -34.4684 -34.4684 -34.3539 -34.3539 -34.3533 -34.3533 -34.1987 -34.1987 -34.1953 -34.1953 -34.1931 -34.1931 -34.1903 -34.1903 -34.1877 -34.1877 -34.1824 -34.1824 -34.1698 -34.1698 -34.1664 -34.1664 -34.0775 -34.0775 -34.0769 -34.0769 -34.0466 -34.0466 -34.0465 -34.0465 1.8665 1.8665 2.2291 2.2291 2.3583 2.3583 2.3847 2.3847 2.4666 2.4666 3.1123 3.1123 3.4798 3.4798 3.6690 3.6690 3.7547 3.7547 3.7962 3.7962 3.8609 3.8609 3.9868 3.9868 4.7590 4.7590 5.4079 5.4079 5.8174 5.8174 6.4269 6.4269 7.4049 7.4049 7.7075 7.7075 9.0744 9.0744 10.9203 10.9203 11.6630 11.6630 11.8647 11.8647 12.7289 12.7289 12.9219 12.9219 13.1501 13.1501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1828 ( 8148 PWs) bands (ev): -67.5351 -67.5351 -67.5346 -67.5346 -67.5323 -67.5323 -67.5318 -67.5318 -67.4090 -67.4090 -67.4090 -67.4090 -34.4791 -34.4791 -34.4773 -34.4773 -34.4710 -34.4710 -34.4692 -34.4692 -34.3538 -34.3538 -34.3534 -34.3534 -34.1987 -34.1987 -34.1959 -34.1959 -34.1924 -34.1924 -34.1903 -34.1903 -34.1876 -34.1876 -34.1826 -34.1826 -34.1693 -34.1693 -34.1669 -34.1669 -34.0775 -34.0775 -34.0769 -34.0769 -34.0466 -34.0466 -34.0465 -34.0465 1.9910 1.9910 2.1849 2.1849 2.3429 2.3429 2.3765 2.3765 2.5443 2.5443 2.8465 2.8465 3.5331 3.5331 3.6412 3.6412 3.7597 3.7597 3.7983 3.7983 3.9416 3.9416 4.0236 4.0236 4.6067 4.6067 5.0293 5.0293 6.3538 6.3538 6.8765 6.8765 7.0568 7.0568 7.9663 7.9663 9.4956 9.4956 10.2411 10.2411 10.8063 10.8063 11.4844 11.4844 12.0530 12.0530 12.1855 12.1855 13.8276 13.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 8127 PWs) bands (ev): -67.5348 -67.5348 -67.5348 -67.5348 -67.5321 -67.5321 -67.5321 -67.5321 -67.4090 -67.4090 -67.4090 -67.4090 -34.4780 -34.4780 -34.4777 -34.4777 -34.4706 -34.4706 -34.4704 -34.4704 -34.3541 -34.3541 -34.3534 -34.3534 -34.1984 -34.1984 -34.1943 -34.1943 -34.1920 -34.1920 -34.1905 -34.1905 -34.1905 -34.1905 -34.1816 -34.1816 -34.1695 -34.1695 -34.1665 -34.1665 -34.0776 -34.0776 -34.0767 -34.0767 -34.0466 -34.0466 -34.0465 -34.0465 2.1887 2.1887 2.2979 2.2979 2.3750 2.3750 2.3966 2.3966 2.8474 2.8474 3.1004 3.1004 3.4478 3.4478 3.6209 3.6209 3.6910 3.6910 3.7045 3.7045 3.8345 3.8345 3.9020 3.9020 4.9647 4.9647 5.5069 5.5069 5.5295 5.5295 6.2991 6.2991 6.7913 6.7913 6.9287 6.9287 8.1212 8.1212 12.4469 12.4469 12.4562 12.4562 12.6505 12.6505 12.8625 12.8625 13.0273 13.0273 13.1270 13.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.1828 ( 8124 PWs) bands (ev): -67.5348 -67.5348 -67.5348 -67.5348 -67.5321 -67.5321 -67.5321 -67.5321 -67.4090 -67.4090 -67.4089 -67.4089 -34.4780 -34.4780 -34.4777 -34.4777 -34.4706 -34.4706 -34.4704 -34.4704 -34.3541 -34.3541 -34.3535 -34.3535 -34.1987 -34.1987 -34.1944 -34.1944 -34.1913 -34.1913 -34.1907 -34.1907 -34.1904 -34.1904 -34.1818 -34.1818 -34.1696 -34.1696 -34.1665 -34.1665 -34.0776 -34.0776 -34.0768 -34.0768 -34.0466 -34.0466 -34.0465 -34.0465 2.2186 2.2186 2.2902 2.2902 2.3454 2.3454 2.3966 2.3966 3.0391 3.0391 3.0624 3.0624 3.4091 3.4091 3.4127 3.4127 3.7258 3.7258 3.8362 3.8362 3.8916 3.8916 3.9242 3.9242 4.9929 4.9929 5.0827 5.0827 5.2264 5.2264 5.8404 5.8404 7.6465 7.6465 7.7242 7.7242 9.0163 9.0163 10.5520 10.5520 10.5957 10.5957 10.8003 10.8003 13.3662 13.3662 13.3709 13.3709 14.1489 14.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 8.2351 ev ! total energy = -930.72523723 Ry Harris-Foulkes estimate = -930.72523723 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -617.94706923 Ry hartree contribution = 322.79560683 Ry xc contribution = -169.09723483 Ry ewald contribution = -466.47642577 Ry smearing contrib. (-TS) = -0.00011422 Ry convergence has been achieved in 8 iterations Writing output data file Mg3Au.save init_run : 1.55s CPU 1.65s WALL ( 1 calls) electrons : 45.64s CPU 46.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.24s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 39.13s CPU 39.56s WALL ( 9 calls) sum_band : 5.79s CPU 6.18s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 0.62s CPU 1.01s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 266 calls) cegterg : 38.14s CPU 38.52s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.39s WALL ( 126 calls) addusdens : 0.45s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 24.08s CPU 24.36s WALL ( 572 calls) s_psi : 1.24s CPU 1.24s WALL ( 572 calls) g_psi : 0.05s CPU 0.06s WALL ( 432 calls) cdiaghg : 8.56s CPU 8.66s WALL ( 544 calls) cegterg:over : 1.72s CPU 1.75s WALL ( 432 calls) cegterg:upda : 1.56s CPU 1.55s WALL ( 432 calls) cegterg:last : 0.51s CPU 0.53s WALL ( 126 calls) cdiaghg:chol : 0.56s CPU 0.53s WALL ( 544 calls) cdiaghg:inve : 0.37s CPU 0.38s WALL ( 544 calls) cdiaghg:para : 0.61s CPU 0.69s WALL ( 1088 calls) Called by h_psi: h_psi:vloc : 21.49s CPU 21.70s WALL ( 572 calls) h_psi:vnl : 2.49s CPU 2.56s WALL ( 572 calls) add_vuspsi : 1.24s CPU 1.25s WALL ( 572 calls) General routines calbec : 1.72s CPU 1.79s WALL ( 698 calls) fft : 0.13s CPU 0.16s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 23.82s CPU 24.12s WALL ( 158812 calls) interpolate : 0.04s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 7.59s CPU 7.82s WALL ( 159157 calls) PWSCF : 50.27s CPU 52.83s WALL This run was terminated on: 13:33:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=