Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33: 9 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 3.0 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 = 3.99E-04, avg # of iterations = 1.9 total cpu time spent up to now is 12.4 secs total energy = -930.41558338 Ry Harris-Foulkes estimate = -930.64804471 Ry estimated scf accuracy < 0.33349620 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 3.8 total cpu time spent up to now is 17.9 secs total energy = -930.46284771 Ry Harris-Foulkes estimate = -930.70294605 Ry estimated scf accuracy < 0.48177695 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.3 secs total energy = -930.56144816 Ry Harris-Foulkes estimate = -930.56297659 Ry estimated scf accuracy < 0.00390797 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 6.1 total cpu time spent up to now is 29.7 secs total energy = -930.56483334 Ry Harris-Foulkes estimate = -930.56506440 Ry estimated scf accuracy < 0.00057314 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-07, avg # of iterations = 2.1 total cpu time spent up to now is 33.9 secs total energy = -930.56488873 Ry Harris-Foulkes estimate = -930.56489677 Ry estimated scf accuracy < 0.00002234 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 39.5 secs total energy = -930.56489713 Ry Harris-Foulkes estimate = -930.56489823 Ry estimated scf accuracy < 0.00000255 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.9 total cpu time spent up to now is 44.0 secs total energy = -930.56489737 Ry Harris-Foulkes estimate = -930.56489747 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.0 total cpu time spent up to now is 49.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8187 PWs) bands (ev): -67.7553 -67.7553 -67.7526 -67.7526 -67.7521 -67.7521 -67.7495 -67.7495 -67.1870 -67.1870 -67.1869 -67.1869 -34.7035 -34.7035 -34.6947 -34.6947 -34.6919 -34.6919 -34.6827 -34.6827 -34.4261 -34.4261 -34.4161 -34.4161 -34.4082 -34.4082 -34.4067 -34.4067 -34.4030 -34.4030 -34.3988 -34.3988 -34.3909 -34.3909 -34.3875 -34.3875 -34.1286 -34.1286 -34.1286 -34.1286 -33.8510 -33.8510 -33.8505 -33.8505 -33.8309 -33.8309 -33.8307 -33.8307 0.2131 0.2131 1.3637 1.3637 2.4546 2.4546 2.4870 2.4870 2.9515 2.9515 3.1634 3.1634 3.4191 3.4191 3.6815 3.6815 3.7710 3.7710 4.2521 4.2521 4.3420 4.3420 4.4363 4.4363 4.9561 4.9561 8.6458 8.6458 8.9781 8.9781 9.4914 9.4914 10.0167 10.0167 10.4080 10.4080 10.5666 10.5666 10.5763 10.5763 10.6865 10.6865 11.2013 11.2013 11.2129 11.2129 11.4929 11.4929 11.8505 11.8505 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): -67.7549 -67.7549 -67.7538 -67.7538 -67.7509 -67.7509 -67.7499 -67.7499 -67.1870 -67.1870 -67.1869 -67.1869 -34.7023 -34.7023 -34.6987 -34.6987 -34.6878 -34.6878 -34.6841 -34.6841 -34.4248 -34.4248 -34.4205 -34.4205 -34.4058 -34.4058 -34.4041 -34.4041 -34.4037 -34.4037 -34.3998 -34.3998 -34.3898 -34.3898 -34.3882 -34.3882 -34.1287 -34.1287 -34.1286 -34.1286 -33.8509 -33.8509 -33.8506 -33.8506 -33.8308 -33.8308 -33.8307 -33.8307 0.4181 0.4181 0.9561 0.9561 2.4630 2.4630 2.4792 2.4792 2.9600 2.9600 2.9990 2.9990 3.7034 3.7034 3.7482 3.7482 4.0200 4.0200 4.2948 4.2948 4.3016 4.3016 4.3867 4.3867 5.3286 5.3286 6.8157 6.8157 9.6170 9.6170 10.2044 10.2044 10.2924 10.2924 10.5300 10.5300 10.5498 10.5498 10.7063 10.7063 10.7547 10.7547 10.8758 10.8758 10.9977 10.9978 10.9998 10.9998 11.7293 11.7293 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): -67.7551 -67.7551 -67.7524 -67.7524 -67.7523 -67.7523 -67.7497 -67.7497 -67.1870 -67.1870 -67.1869 -67.1869 -34.7029 -34.7029 -34.6939 -34.6939 -34.6927 -34.6927 -34.6835 -34.6835 -34.4258 -34.4258 -34.4173 -34.4173 -34.4081 -34.4081 -34.4061 -34.4061 -34.4026 -34.4026 -34.3978 -34.3978 -34.3914 -34.3914 -34.3881 -34.3881 -34.1286 -34.1286 -34.1285 -34.1285 -33.8510 -33.8510 -33.8505 -33.8505 -33.8309 -33.8309 -33.8307 -33.8307 0.4943 0.4943 1.6256 1.6256 2.4597 2.4597 2.4876 2.4876 2.9538 2.9538 3.0087 3.0087 3.6607 3.6607 3.6875 3.6875 3.7965 3.7965 4.3469 4.3469 4.4029 4.4029 4.4081 4.4081 4.9711 4.9711 7.2789 7.2789 8.5805 8.5805 8.7725 8.7725 8.9364 8.9364 9.1653 9.1653 10.0200 10.0200 10.1581 10.1581 10.2149 10.2149 11.0631 11.0631 11.8882 11.8882 11.9832 11.9832 12.2212 12.2212 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 0.1828 ( 8155 PWs) bands (ev): -67.7547 -67.7547 -67.7537 -67.7537 -67.7510 -67.7510 -67.7500 -67.7500 -67.1870 -67.1870 -67.1869 -67.1869 -34.7017 -34.7017 -34.6983 -34.6983 -34.6882 -34.6882 -34.6847 -34.6847 -34.4247 -34.4247 -34.4209 -34.4209 -34.4063 -34.4063 -34.4050 -34.4050 -34.4020 -34.4020 -34.3989 -34.3989 -34.3904 -34.3904 -34.3887 -34.3887 -34.1286 -34.1286 -34.1286 -34.1286 -33.8508 -33.8508 -33.8506 -33.8506 -33.8309 -33.8309 -33.8308 -33.8308 0.6963 0.6963 1.2253 1.2253 2.4686 2.4686 2.4842 2.4842 2.9582 2.9582 2.9715 2.9715 3.7114 3.7114 3.7606 3.7606 4.0040 4.0040 4.2654 4.2654 4.3960 4.3960 4.4012 4.4012 5.5194 5.5194 6.9751 6.9751 7.7425 7.7425 8.2409 8.2409 8.8882 8.8882 9.5081 9.5081 9.7246 9.7246 9.9985 9.9985 11.3792 11.3792 11.7336 11.7336 11.9979 11.9979 12.2603 12.2603 12.3587 12.3587 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 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -67.7546 -67.7546 -67.7528 -67.7528 -67.7519 -67.7519 -67.7501 -67.7501 -67.1869 -67.1869 -67.1869 -67.1869 -34.7013 -34.7013 -34.6946 -34.6946 -34.6922 -34.6922 -34.6854 -34.6854 -34.4249 -34.4249 -34.4195 -34.4195 -34.4086 -34.4086 -34.4055 -34.4055 -34.4005 -34.4005 -34.3960 -34.3960 -34.3929 -34.3929 -34.3895 -34.3895 -34.1284 -34.1284 -34.1284 -34.1284 -33.8508 -33.8508 -33.8505 -33.8505 -33.8310 -33.8310 -33.8309 -33.8309 1.2917 1.2917 2.2096 2.2096 2.4780 2.4780 2.5350 2.5350 2.9544 2.9544 3.0404 3.0404 3.6868 3.6868 3.7471 3.7471 3.9588 3.9588 4.3186 4.3186 4.4100 4.4100 4.8081 4.8081 5.0541 5.0541 5.2226 5.2226 6.4510 6.4510 7.6168 7.6168 7.9891 7.9891 8.8280 8.8280 9.0841 9.0841 10.0127 10.0127 10.1621 10.1621 10.8535 10.8535 11.2026 11.2026 11.9709 11.9709 13.7594 13.7594 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 0.3849 0.1828 ( 8132 PWs) bands (ev): -67.7543 -67.7543 -67.7535 -67.7535 -67.7512 -67.7512 -67.7504 -67.7504 -67.1869 -67.1869 -67.1869 -67.1869 -34.7004 -34.7004 -34.6977 -34.6977 -34.6891 -34.6891 -34.6863 -34.6863 -34.4244 -34.4244 -34.4219 -34.4219 -34.4069 -34.4069 -34.4053 -34.4053 -34.3996 -34.3996 -34.3972 -34.3972 -34.3917 -34.3917 -34.3901 -34.3901 -34.1285 -34.1285 -34.1284 -34.1284 -33.8507 -33.8507 -33.8506 -33.8506 -33.8309 -33.8309 -33.8309 -33.8309 1.4752 1.4752 1.9252 1.9252 2.4922 2.4922 2.5197 2.5197 2.9562 2.9562 2.9791 2.9791 3.7151 3.7151 3.7616 3.7616 4.0479 4.0479 4.2193 4.2193 4.4204 4.4204 4.5312 4.5312 5.3112 5.3112 5.9302 5.9302 6.1627 6.1627 7.7231 7.7231 7.9204 7.9204 8.5249 8.5249 8.8357 8.8357 9.2901 9.2901 10.3081 10.3081 11.0506 11.0506 11.7435 11.7435 12.9930 12.9930 13.2830 13.2830 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): -67.7542 -67.7542 -67.7532 -67.7532 -67.7515 -67.7515 -67.7505 -67.7505 -67.1869 -67.1869 -67.1869 -67.1869 -34.6999 -34.6999 -34.6961 -34.6961 -34.6908 -34.6908 -34.6869 -34.6869 -34.4243 -34.4243 -34.4207 -34.4207 -34.4089 -34.4089 -34.4050 -34.4050 -34.3990 -34.3990 -34.3950 -34.3950 -34.3941 -34.3941 -34.3904 -34.3904 -34.1283 -34.1283 -34.1283 -34.1283 -33.8507 -33.8507 -33.8505 -33.8505 -33.8310 -33.8310 -33.8309 -33.8309 1.9971 1.9971 2.3425 2.3425 2.6359 2.6359 2.8919 2.8919 2.9627 2.9627 3.0295 3.0295 3.4850 3.4850 3.8243 3.8243 4.0745 4.0745 4.2094 4.2094 4.3368 4.3368 4.4296 4.4296 4.6690 4.6690 5.1314 5.1314 5.9556 5.9556 6.9088 6.9088 7.2277 7.2277 8.6778 8.6778 8.7263 8.7263 10.0391 10.0391 10.3951 10.3951 10.7738 10.7738 11.2944 11.2944 12.2630 12.2630 12.8676 12.8676 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): -67.7540 -67.7540 -67.7535 -67.7535 -67.7512 -67.7512 -67.7507 -67.7507 -67.1869 -67.1869 -67.1869 -67.1869 -34.6994 -34.6994 -34.6977 -34.6977 -34.6893 -34.6893 -34.6875 -34.6875 -34.4242 -34.4242 -34.4226 -34.4226 -34.4071 -34.4071 -34.4053 -34.4053 -34.3984 -34.3984 -34.3962 -34.3962 -34.3928 -34.3928 -34.3910 -34.3910 -34.1284 -34.1284 -34.1284 -34.1284 -33.8507 -33.8507 -33.8506 -33.8506 -33.8310 -33.8310 -33.8310 -33.8310 2.0967 2.0967 2.2716 2.2716 2.6615 2.6615 2.7461 2.7461 3.1083 3.1083 3.2656 3.2656 3.3447 3.3447 3.6711 3.6711 4.1147 4.1147 4.1951 4.1951 4.3414 4.3414 4.4032 4.4032 4.4524 4.4524 4.6845 4.6845 6.9774 6.9774 7.4858 7.4858 7.5908 7.5908 8.1709 8.1709 8.4561 8.4561 9.1599 9.1599 9.9858 9.9858 10.1461 10.1461 11.6466 11.6466 12.7285 12.7285 13.3479 13.3479 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 0.6116 0.6116 0.0000 0.0000 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): -67.7548 -67.7548 -67.7527 -67.7527 -67.7521 -67.7521 -67.7500 -67.7500 -67.1869 -67.1869 -67.1869 -67.1869 -34.7017 -34.7017 -34.6941 -34.6941 -34.6927 -34.6927 -34.6848 -34.6848 -34.4252 -34.4252 -34.4190 -34.4190 -34.4086 -34.4086 -34.4054 -34.4054 -34.4011 -34.4011 -34.3966 -34.3966 -34.3924 -34.3924 -34.3891 -34.3891 -34.1285 -34.1285 -34.1284 -34.1284 -33.8509 -33.8509 -33.8505 -33.8505 -33.8310 -33.8310 -33.8308 -33.8308 1.0401 1.0401 2.0847 2.0847 2.4612 2.4612 2.4949 2.4949 2.9552 2.9552 2.9719 2.9719 3.7092 3.7092 3.7548 3.7548 3.8775 3.8775 4.3435 4.3435 4.3906 4.3906 4.7348 4.7348 5.1034 5.1034 5.8963 5.8963 6.8511 6.8511 7.3380 7.3380 8.3846 8.3846 8.5975 8.5975 9.7155 9.7155 9.9731 9.9731 10.1636 10.1636 11.1020 11.1020 11.5036 11.5036 12.6987 12.6987 12.9252 12.9252 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): -67.7544 -67.7544 -67.7536 -67.7536 -67.7511 -67.7511 -67.7503 -67.7503 -67.1869 -67.1869 -67.1869 -67.1869 -34.7008 -34.7008 -34.6978 -34.6978 -34.6889 -34.6889 -34.6859 -34.6859 -34.4245 -34.4245 -34.4216 -34.4216 -34.4072 -34.4072 -34.4046 -34.4046 -34.4003 -34.4003 -34.3977 -34.3977 -34.3914 -34.3914 -34.3896 -34.3896 -34.1285 -34.1285 -34.1284 -34.1284 -33.8508 -33.8508 -33.8506 -33.8506 -33.8309 -33.8309 -33.8308 -33.8308 1.2329 1.2329 1.7270 1.7270 2.4731 2.4731 2.4943 2.4943 2.9543 2.9543 2.9586 2.9586 3.7315 3.7315 3.7751 3.7751 4.0104 4.0104 4.2316 4.2316 4.4091 4.4091 4.5065 4.5065 5.9495 5.9495 6.1457 6.1457 6.8739 6.8739 7.0624 7.0624 7.6612 7.6612 7.7140 7.7140 10.0104 10.0104 10.5085 10.5085 11.0126 11.0126 11.3834 11.3834 11.6378 11.6378 12.0525 12.0525 12.4976 12.4976 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): -67.7542 -67.7542 -67.7532 -67.7532 -67.7515 -67.7515 -67.7505 -67.7505 -67.1869 -67.1869 -67.1869 -67.1869 -34.7000 -34.7000 -34.6961 -34.6961 -34.6908 -34.6908 -34.6869 -34.6869 -34.4243 -34.4243 -34.4207 -34.4207 -34.4094 -34.4094 -34.4042 -34.4042 -34.3990 -34.3990 -34.3961 -34.3961 -34.3935 -34.3935 -34.3903 -34.3903 -34.1284 -34.1284 -34.1283 -34.1283 -33.8507 -33.8507 -33.8506 -33.8506 -33.8311 -33.8311 -33.8309 -33.8309 1.9634 1.9634 2.4050 2.4050 2.5452 2.5452 2.6348 2.6348 2.9556 2.9556 3.3191 3.3191 3.5943 3.5943 3.7585 3.7585 4.0107 4.0107 4.2488 4.2488 4.3726 4.3726 4.4371 4.4371 4.9044 4.9044 5.6075 5.6075 5.9699 5.9699 5.9982 5.9982 7.3887 7.3887 7.5395 7.5395 8.8566 8.8566 10.2576 10.2576 10.8788 10.8788 11.2000 11.2000 12.5081 12.5081 12.7639 12.7639 13.1475 13.1475 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): -67.7540 -67.7540 -67.7535 -67.7535 -67.7512 -67.7512 -67.7507 -67.7507 -67.1869 -67.1869 -67.1869 -67.1869 -34.6994 -34.6994 -34.6977 -34.6977 -34.6893 -34.6893 -34.6875 -34.6875 -34.4245 -34.4245 -34.4221 -34.4221 -34.4082 -34.4082 -34.4038 -34.4038 -34.3986 -34.3986 -34.3967 -34.3967 -34.3929 -34.3929 -34.3906 -34.3906 -34.1284 -34.1284 -34.1284 -34.1284 -33.8507 -33.8507 -33.8506 -33.8506 -33.8311 -33.8311 -33.8309 -33.8309 2.0915 2.0915 2.3207 2.3207 2.5751 2.5751 2.6236 2.6236 2.9775 2.9775 3.1395 3.1395 3.6571 3.6571 3.7434 3.7434 4.0588 4.0588 4.1598 4.1598 4.3917 4.3917 4.5612 4.5612 4.6593 4.6593 5.1974 5.1974 6.2291 6.2291 6.6985 6.6985 7.0456 7.0456 8.1420 8.1420 8.9385 8.9385 9.6897 9.6897 10.3523 10.3523 11.1950 11.1950 11.7464 11.7464 11.9036 11.9036 13.6610 13.6610 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 0.9294 0.9294 0.0000 0.0000 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): -67.7537 -67.7537 -67.7537 -67.7537 -67.7510 -67.7510 -67.7510 -67.7510 -67.1869 -67.1869 -67.1869 -67.1869 -34.6981 -34.6981 -34.6980 -34.6980 -34.6890 -34.6890 -34.6887 -34.6887 -34.4239 -34.4239 -34.4213 -34.4213 -34.4099 -34.4099 -34.4031 -34.4031 -34.3976 -34.3976 -34.3974 -34.3974 -34.3934 -34.3934 -34.3908 -34.3908 -34.1283 -34.1283 -34.1283 -34.1283 -33.8506 -33.8506 -33.8506 -33.8506 -33.8311 -33.8311 -33.8309 -33.8309 2.3294 2.3294 2.4714 2.4714 2.7013 2.7013 2.9158 2.9158 3.0418 3.0418 3.2330 3.2330 3.6596 3.6596 3.7287 3.7287 3.8337 3.8337 3.9980 3.9980 4.4029 4.4029 4.6343 4.6343 4.8285 4.8285 5.1424 5.1424 5.9047 5.9047 5.9598 5.9598 7.1111 7.1111 7.1864 7.1864 7.3461 7.3461 11.3750 11.3750 11.7167 11.7167 12.0778 12.0778 12.2400 12.2400 12.7948 12.7948 12.8887 12.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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): -67.7537 -67.7537 -67.7537 -67.7537 -67.7510 -67.7510 -67.7510 -67.7510 -67.1869 -67.1869 -67.1869 -67.1869 -34.6983 -34.6983 -34.6982 -34.6982 -34.6888 -34.6888 -34.6886 -34.6886 -34.4247 -34.4247 -34.4219 -34.4219 -34.4090 -34.4090 -34.4025 -34.4025 -34.3978 -34.3978 -34.3970 -34.3970 -34.3937 -34.3937 -34.3907 -34.3907 -34.1284 -34.1284 -34.1283 -34.1283 -33.8507 -33.8507 -33.8506 -33.8506 -33.8311 -33.8311 -33.8309 -33.8309 2.3614 2.3614 2.4419 2.4419 2.7289 2.7289 2.8131 2.8131 3.2265 3.2265 3.4348 3.4348 3.5069 3.5069 3.7709 3.7709 3.7828 3.7828 3.9056 3.9056 4.3840 4.3840 4.6264 4.6264 4.8770 4.8770 5.0166 5.0166 5.4521 5.4521 5.4930 5.4930 7.8798 7.8798 8.1273 8.1273 8.2515 8.2515 9.9346 9.9346 10.3020 10.3020 10.3256 10.3256 12.7307 12.7307 13.3459 13.3459 13.8938 13.8938 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 0.9748 0.9748 0.0042 0.0042 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 8.1771 ev ! total energy = -930.56489743 Ry Harris-Foulkes estimate = -930.56489744 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -616.01573549 Ry hartree contribution = 321.95347330 Ry xc contribution = -169.11984690 Ry ewald contribution = -467.38257843 Ry smearing contrib. (-TS) = -0.00020991 Ry convergence has been achieved in 8 iterations Writing output data file Mg3Au.save init_run : 1.54s CPU 1.65s WALL ( 1 calls) electrons : 45.54s CPU 46.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 1.24s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 38.93s CPU 39.31s WALL ( 9 calls) sum_band : 5.86s CPU 6.22s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.07s CPU 0.06s WALL ( 9 calls) newd : 0.65s CPU 1.05s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 266 calls) cegterg : 37.94s CPU 38.26s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.39s WALL ( 126 calls) addusdens : 0.56s CPU 0.85s WALL ( 9 calls) Called by *egterg: h_psi : 23.84s CPU 24.10s WALL ( 580 calls) s_psi : 1.26s CPU 1.24s WALL ( 580 calls) g_psi : 0.04s CPU 0.06s WALL ( 440 calls) cdiaghg : 8.60s CPU 8.67s WALL ( 552 calls) cegterg:over : 1.65s CPU 1.73s WALL ( 440 calls) cegterg:upda : 1.55s CPU 1.54s WALL ( 440 calls) cegterg:last : 0.49s CPU 0.51s WALL ( 126 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 552 calls) cdiaghg:inve : 0.36s CPU 0.38s WALL ( 552 calls) cdiaghg:para : 0.66s CPU 0.68s WALL ( 1104 calls) Called by h_psi: h_psi:vloc : 21.24s CPU 21.49s WALL ( 580 calls) h_psi:vnl : 2.49s CPU 2.52s WALL ( 580 calls) add_vuspsi : 1.20s CPU 1.23s WALL ( 580 calls) General routines calbec : 1.75s CPU 1.74s WALL ( 706 calls) fft : 0.21s CPU 0.21s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 23.66s CPU 23.92s WALL ( 157616 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 7.61s CPU 7.82s WALL ( 157961 calls) PWSCF : 50.17s CPU 52.50s WALL This run was terminated on: 13:34: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=