Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:23 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 216 86 24 7014 1745 270 Max 217 87 26 7017 1755 271 Sum 7809 3125 885 252593 62987 9733 bravais-lattice index = 14 lattice parameter (alat) = 15.2293 a.u. unit-cell volume = 1712.3882 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 110.00 number of Kohn-Sham states= 132 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)= 15.229302 celldm(2)= 1.000000 celldm(3)= 0.484800 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.484800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.062708 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3437847), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6875693), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0313540), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3437847), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6875693), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0313540), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3437847), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6875693), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0313540), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 252593 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 62987 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 438, 132) NL pseudopotentials 1.14 Mb ( 219, 340) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 7017) G-vector shells 0.02 Mb ( 3183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.53 Mb ( 438, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 1.37 Mb ( 340, 2, 132) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 109.97515, renormalised to 110.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 53.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.77E-04, avg # of iterations = 1.8 total cpu time spent up to now is 17.0 secs total energy = -841.30140042 Ry Harris-Foulkes estimate = -842.23984100 Ry estimated scf accuracy < 1.22224505 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.7 secs total energy = -841.39000151 Ry Harris-Foulkes estimate = -842.83186294 Ry estimated scf accuracy < 3.43779008 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.7 total cpu time spent up to now is 33.2 secs total energy = -841.89846083 Ry Harris-Foulkes estimate = -841.99534064 Ry estimated scf accuracy < 0.22648556 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.7 total cpu time spent up to now is 40.9 secs total energy = -841.96637401 Ry Harris-Foulkes estimate = -841.97903087 Ry estimated scf accuracy < 0.03904330 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 3.7 total cpu time spent up to now is 47.9 secs total energy = -841.97392471 Ry Harris-Foulkes estimate = -841.97451368 Ry estimated scf accuracy < 0.00160421 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.46E-06, avg # of iterations = 7.5 total cpu time spent up to now is 60.4 secs total energy = -841.97443902 Ry Harris-Foulkes estimate = -841.97455090 Ry estimated scf accuracy < 0.00024824 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 3.2 total cpu time spent up to now is 67.2 secs total energy = -841.97448565 Ry Harris-Foulkes estimate = -841.97449291 Ry estimated scf accuracy < 0.00001471 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 4.0 total cpu time spent up to now is 76.0 secs total energy = -841.97449161 Ry Harris-Foulkes estimate = -841.97449477 Ry estimated scf accuracy < 0.00000924 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.9 secs total energy = -841.97449212 Ry Harris-Foulkes estimate = -841.97449252 Ry estimated scf accuracy < 0.00000086 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-10, avg # of iterations = 4.0 total cpu time spent up to now is 90.3 secs total energy = -841.97449251 Ry Harris-Foulkes estimate = -841.97449259 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.3 total cpu time spent up to now is 96.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7903 PWs) bands (ev): -30.8956 -30.8956 -30.8759 -30.8759 -30.8708 -30.8708 -30.8706 -30.8706 -30.8368 -30.8368 -30.8220 -30.8220 -11.9211 -11.9211 -11.8755 -11.8755 -11.8680 -11.8680 -11.8669 -11.8669 -11.8225 -11.8225 -11.7265 -11.7265 -10.5407 -10.5407 -10.5378 -10.5378 -10.5041 -10.5041 -10.4848 -10.4848 -10.4299 -10.4299 -10.4205 -10.4205 -10.3682 -10.3682 -10.3615 -10.3615 -10.3291 -10.3291 -10.3238 -10.3238 -10.2455 -10.2455 -10.2431 -10.2431 4.9835 4.9835 6.0725 6.0725 6.0844 6.0844 6.1215 6.1215 6.2291 6.2291 6.2528 6.2528 6.2578 6.2578 6.3052 6.3052 6.3476 6.3476 6.8310 6.8310 7.1747 7.1747 7.2857 7.2857 7.3940 7.3940 7.4767 7.4767 7.5474 7.5474 7.5633 7.5633 7.5641 7.5641 7.7692 7.7692 7.8804 7.8804 7.9918 7.9918 7.9935 7.9935 8.0548 8.0548 8.3446 8.3446 8.5765 8.5765 9.7772 9.7772 9.8964 9.8964 10.3822 10.3822 11.1028 11.1028 11.1610 11.1610 11.6513 11.6513 12.4366 12.4366 12.6960 12.6960 12.8094 12.8094 12.8730 12.8730 12.9228 12.9228 12.9287 12.9287 13.1828 13.1828 13.3319 13.3319 13.3779 13.3779 14.2073 14.2073 14.2590 14.2593 14.3227 14.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3438 ( 7879 PWs) bands (ev): -30.8905 -30.8905 -30.8742 -30.8742 -30.8690 -30.8690 -30.8689 -30.8689 -30.8349 -30.8349 -30.8232 -30.8232 -11.9155 -11.9155 -11.8810 -11.8810 -11.8776 -11.8776 -11.8704 -11.8704 -11.8326 -11.8326 -11.7477 -11.7477 -10.5515 -10.5515 -10.5256 -10.5256 -10.5073 -10.5073 -10.4896 -10.4896 -10.4548 -10.4548 -10.4234 -10.4234 -10.3894 -10.3894 -10.3796 -10.3796 -10.3360 -10.3360 -10.3053 -10.3053 -10.2807 -10.2807 -10.2671 -10.2671 5.3112 5.3112 6.1003 6.1003 6.1296 6.1296 6.2075 6.2075 6.2412 6.2412 6.2649 6.2649 6.2961 6.2961 6.3154 6.3154 6.3723 6.3723 6.9130 6.9130 7.3125 7.3125 7.3660 7.3660 7.4085 7.4085 7.5403 7.5403 7.5590 7.5590 7.6090 7.6090 7.6387 7.6387 7.7234 7.7234 7.8495 7.8495 7.9262 7.9262 8.0129 8.0129 8.0150 8.0150 8.4341 8.4341 8.6609 8.6609 10.0804 10.0804 10.1948 10.1948 10.5788 10.5788 11.1550 11.1550 11.1983 11.1983 11.7793 11.7793 12.1143 12.1143 12.3967 12.3967 12.5143 12.5143 12.5664 12.5664 12.6752 12.6752 12.9391 12.9391 12.9948 12.9948 13.1101 13.1101 13.2162 13.2162 13.5941 13.5941 13.9335 13.9335 14.0067 14.0067 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6876 ( 7859 PWs) bands (ev): -30.8793 -30.8793 -30.8708 -30.8708 -30.8654 -30.8654 -30.8653 -30.8653 -30.8313 -30.8313 -30.8269 -30.8269 -11.9011 -11.9011 -11.8954 -11.8954 -11.8927 -11.8927 -11.8770 -11.8770 -11.8540 -11.8540 -11.8001 -11.8001 -10.5733 -10.5733 -10.5432 -10.5432 -10.4947 -10.4947 -10.4883 -10.4883 -10.4629 -10.4629 -10.4314 -10.4314 -10.4262 -10.4262 -10.4026 -10.4026 -10.3821 -10.3821 -10.3288 -10.3288 -10.3229 -10.3229 -10.2841 -10.2841 5.9421 5.9421 6.0253 6.0253 6.1540 6.1540 6.2585 6.2585 6.2602 6.2602 6.3132 6.3132 6.3143 6.3143 6.3953 6.3953 6.6371 6.6371 7.0439 7.0439 7.4395 7.4395 7.4501 7.4501 7.5080 7.5080 7.5902 7.5902 7.7648 7.7648 7.7889 7.7889 7.8207 7.8207 7.8890 7.8890 7.9485 7.9485 7.9880 7.9880 8.0673 8.0673 8.0697 8.0697 8.6969 8.6969 8.7947 8.7947 10.2367 10.2367 10.5021 10.5021 10.9982 10.9982 11.0868 11.0868 11.1842 11.1842 11.3311 11.3311 11.8505 11.8505 12.0113 12.0113 12.0794 12.0794 12.1802 12.1802 12.3371 12.3371 12.5039 12.5039 12.7473 12.7473 12.8237 12.8237 13.3119 13.3119 13.3595 13.3595 13.4719 13.4719 13.6873 13.6873 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 0.8082 0.8082 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0314 ( 7856 PWs) bands (ev): -30.8727 -30.8727 -30.8691 -30.8691 -30.8636 -30.8636 -30.8636 -30.8636 -30.8297 -30.8297 -30.8295 -30.8295 -11.9118 -11.9118 -11.8991 -11.8991 -11.8810 -11.8810 -11.8654 -11.8654 -11.8633 -11.8633 -11.8510 -11.8510 -10.5831 -10.5831 -10.5659 -10.5659 -10.4717 -10.4717 -10.4659 -10.4659 -10.4592 -10.4592 -10.4528 -10.4528 -10.4442 -10.4442 -10.4303 -10.4303 -10.3866 -10.3866 -10.3782 -10.3782 -10.3334 -10.3334 -10.2782 -10.2782 5.9829 5.9829 6.0824 6.0824 6.1209 6.1209 6.2319 6.2319 6.2769 6.2769 6.2870 6.2870 6.3714 6.3714 6.4276 6.4276 7.0501 7.0501 7.0602 7.0602 7.3887 7.3887 7.4779 7.4779 7.5755 7.5755 7.6145 7.6145 7.7539 7.7539 7.8395 7.8395 7.8964 7.8964 7.9282 7.9282 8.2261 8.2261 8.3080 8.3080 8.3565 8.3565 8.6222 8.6222 8.9936 8.9936 9.0504 9.0504 9.1206 9.1206 10.1565 10.1565 10.6220 10.6220 10.7579 10.7579 11.1326 11.1326 11.6073 11.6073 11.6129 11.6129 11.8733 11.8733 12.0971 12.0971 12.1326 12.1326 12.3521 12.3521 12.5974 12.5974 12.6883 12.6883 12.8038 12.8038 13.0201 13.0201 13.0639 13.0639 14.0663 14.0663 14.1398 14.1398 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 0.0077 0.0077 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7904 PWs) bands (ev): -30.8909 -30.8909 -30.8802 -30.8802 -30.8728 -30.8728 -30.8716 -30.8716 -30.8316 -30.8316 -30.8246 -30.8246 -11.9136 -11.9136 -11.8947 -11.8947 -11.8701 -11.8701 -11.8660 -11.8660 -11.7906 -11.7906 -11.7455 -11.7455 -10.5345 -10.5345 -10.5319 -10.5319 -10.5061 -10.5061 -10.4999 -10.4999 -10.4297 -10.4297 -10.4137 -10.4137 -10.3844 -10.3844 -10.3662 -10.3662 -10.3044 -10.3044 -10.2954 -10.2954 -10.2658 -10.2658 -10.2577 -10.2577 5.2957 5.2957 5.9462 5.9462 6.0866 6.0866 6.1089 6.1089 6.1942 6.1942 6.2489 6.2489 6.2742 6.2742 6.3050 6.3050 6.3395 6.3395 6.3838 6.3838 7.2043 7.2043 7.2693 7.2693 7.4130 7.4130 7.5140 7.5140 7.5600 7.5600 7.6149 7.6149 7.6239 7.6239 7.7314 7.7314 7.8373 7.8373 7.9281 7.9281 8.0611 8.0611 8.1056 8.1056 8.4740 8.4740 8.6327 8.6327 9.3458 9.3458 9.7111 9.7111 10.5862 10.5862 11.0754 11.0754 11.6420 11.6420 11.9713 11.9713 12.2384 12.2384 12.4548 12.4548 12.8608 12.8608 12.8852 12.8852 12.9335 12.9335 13.0769 13.0769 13.3772 13.3772 13.6456 13.6456 13.7603 13.7603 14.0464 14.0464 14.1113 14.1113 14.1536 14.1536 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 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3438 ( 7877 PWs) bands (ev): -30.8865 -30.8865 -30.8775 -30.8775 -30.8707 -30.8707 -30.8697 -30.8697 -30.8309 -30.8309 -30.8253 -30.8253 -11.9111 -11.9111 -11.8973 -11.8973 -11.8763 -11.8763 -11.8699 -11.8699 -11.8053 -11.8053 -11.7650 -11.7650 -10.5495 -10.5495 -10.5290 -10.5290 -10.5044 -10.5044 -10.4846 -10.4846 -10.4499 -10.4499 -10.4203 -10.4203 -10.4031 -10.4031 -10.3832 -10.3832 -10.3314 -10.3314 -10.3069 -10.3069 -10.2827 -10.2827 -10.2657 -10.2657 5.5739 5.5739 6.0089 6.0089 6.1151 6.1151 6.1947 6.1947 6.2571 6.2571 6.2677 6.2677 6.2990 6.2990 6.3228 6.3228 6.3588 6.3588 6.5645 6.5645 7.2720 7.2720 7.3937 7.3937 7.4539 7.4539 7.5475 7.5475 7.5705 7.5705 7.6119 7.6119 7.6691 7.6691 7.7252 7.7252 7.8246 7.8246 7.8685 7.8685 8.0366 8.0366 8.0942 8.0942 8.4893 8.4893 8.6873 8.6873 9.7353 9.7353 9.9560 9.9560 10.8573 10.8573 11.2862 11.2862 11.6034 11.6034 11.8691 11.8691 12.0259 12.0259 12.1816 12.1816 12.5508 12.5508 12.6391 12.6391 12.6486 12.6486 12.9434 12.9434 13.0385 13.0385 13.1710 13.1710 13.3936 13.3936 13.6964 13.6964 13.9266 13.9266 14.0386 14.0386 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 0.5907 0.5907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6876 ( 7869 PWs) bands (ev): -30.8770 -30.8770 -30.8724 -30.8724 -30.8661 -30.8661 -30.8658 -30.8658 -30.8299 -30.8299 -30.8277 -30.8277 -11.9057 -11.9057 -11.8993 -11.8993 -11.8867 -11.8867 -11.8774 -11.8774 -11.8393 -11.8393 -11.8124 -11.8124 -10.5655 -10.5655 -10.5283 -10.5283 -10.5143 -10.5143 -10.4811 -10.4811 -10.4649 -10.4649 -10.4403 -10.4403 -10.4268 -10.4268 -10.4119 -10.4119 -10.3787 -10.3787 -10.3364 -10.3364 -10.3057 -10.3057 -10.2861 -10.2861 5.9826 5.9826 6.0645 6.0645 6.1574 6.1574 6.2200 6.2200 6.2639 6.2639 6.3045 6.3045 6.3195 6.3195 6.3757 6.3757 6.7225 6.7225 7.0021 7.0021 7.3788 7.3788 7.4916 7.4916 7.5199 7.5199 7.5889 7.5889 7.6329 7.6329 7.7152 7.7152 7.8341 7.8341 7.9184 7.9184 7.9605 7.9605 8.0158 8.0158 8.0884 8.0884 8.1561 8.1561 8.5829 8.5829 8.7276 8.7276 10.4087 10.4087 10.5464 10.5464 10.8033 10.8033 10.9679 10.9679 11.3287 11.3287 11.6779 11.6779 11.8387 11.8387 11.9773 11.9773 12.0666 12.0666 12.1042 12.1042 12.3444 12.3444 12.4729 12.4729 12.8558 12.8558 12.9078 12.9078 13.0255 13.0255 13.0952 13.0952 13.3135 13.3135 13.7216 13.7216 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 0.9809 0.9809 0.0679 0.0679 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0314 ( 7846 PWs) bands (ev): -30.8719 -30.8719 -30.8701 -30.8701 -30.8635 -30.8635 -30.8635 -30.8635 -30.8296 -30.8296 -30.8296 -30.8296 -11.9067 -11.9067 -11.9000 -11.9000 -11.8791 -11.8791 -11.8698 -11.8698 -11.8619 -11.8619 -11.8546 -11.8546 -10.5629 -10.5629 -10.5503 -10.5503 -10.5017 -10.5017 -10.4962 -10.4962 -10.4706 -10.4706 -10.4608 -10.4608 -10.4392 -10.4392 -10.4229 -10.4229 -10.3677 -10.3677 -10.3461 -10.3461 -10.3350 -10.3350 -10.2950 -10.2950 6.0311 6.0311 6.0786 6.0786 6.1694 6.1694 6.2434 6.2434 6.2707 6.2707 6.2809 6.2809 6.3145 6.3145 6.3868 6.3868 7.0779 7.0779 7.1262 7.1262 7.4090 7.4090 7.4547 7.4547 7.5632 7.5632 7.5641 7.5641 7.6514 7.6514 7.6837 7.6837 7.9349 7.9349 8.0564 8.0564 8.2595 8.2595 8.2858 8.2858 8.4103 8.4103 8.5550 8.5550 8.9099 8.9099 8.9491 8.9491 9.3864 9.3864 10.1052 10.1052 10.6508 10.6508 10.9878 10.9878 11.2188 11.2188 11.5694 11.5694 11.7144 11.7144 11.8723 11.8723 12.1269 12.1269 12.2308 12.2308 12.4596 12.4596 12.5433 12.5433 12.6146 12.6146 12.7106 12.7106 12.7425 12.7425 12.8733 12.8733 13.1904 13.1904 13.4754 13.4754 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7874 PWs) bands (ev): -30.8869 -30.8869 -30.8783 -30.8783 -30.8778 -30.8778 -30.8736 -30.8736 -30.8290 -30.8290 -30.8257 -30.8257 -11.9172 -11.9172 -11.9097 -11.9097 -11.8586 -11.8586 -11.8460 -11.8460 -11.7878 -11.7878 -11.7611 -11.7611 -10.5512 -10.5512 -10.5424 -10.5424 -10.4880 -10.4880 -10.4650 -10.4650 -10.4317 -10.4317 -10.4239 -10.4239 -10.3778 -10.3778 -10.3605 -10.3605 -10.3402 -10.3402 -10.3087 -10.3087 -10.2584 -10.2584 -10.2428 -10.2428 5.5439 5.5439 5.8959 5.8959 6.1134 6.1134 6.1395 6.1395 6.1583 6.1583 6.2278 6.2278 6.2398 6.2398 6.2735 6.2735 6.3576 6.3576 6.5229 6.5229 6.9784 6.9784 7.1567 7.1567 7.3823 7.3823 7.4539 7.4539 7.5742 7.5742 7.5980 7.5980 7.6939 7.6939 7.7217 7.7217 7.8116 7.8116 7.9248 7.9248 8.0337 8.0337 8.1059 8.1059 8.1962 8.1962 8.4212 8.4212 9.4684 9.4684 9.8585 9.8585 10.9650 10.9650 11.3769 11.3769 11.5986 11.5986 12.0204 12.0204 12.2500 12.2500 12.3219 12.3219 12.9711 12.9711 13.0627 13.0627 13.2471 13.2471 13.3007 13.3007 13.3192 13.3192 13.3853 13.3853 13.7964 13.7964 13.8668 13.8668 14.1845 14.1845 14.2117 14.2117 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 0.6841 0.6841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3438 ( 7872 PWs) bands (ev): -30.8830 -30.8830 -30.8760 -30.8760 -30.8749 -30.8749 -30.8716 -30.8716 -30.8289 -30.8289 -30.8262 -30.8262 -11.9149 -11.9149 -11.9094 -11.9094 -11.8651 -11.8651 -11.8543 -11.8543 -11.8025 -11.8025 -11.7788 -11.7788 -10.5498 -10.5498 -10.5386 -10.5386 -10.4935 -10.4935 -10.4669 -10.4669 -10.4507 -10.4507 -10.4224 -10.4224 -10.4070 -10.4070 -10.3938 -10.3938 -10.3311 -10.3311 -10.3187 -10.3187 -10.2736 -10.2736 -10.2647 -10.2647 5.7424 5.7424 5.9402 5.9402 6.1489 6.1489 6.1755 6.1755 6.2464 6.2464 6.2710 6.2710 6.3154 6.3154 6.3468 6.3468 6.3931 6.3931 6.6400 6.6400 7.1397 7.1397 7.2721 7.2721 7.4079 7.4079 7.5057 7.5057 7.5909 7.5909 7.6284 7.6284 7.7064 7.7064 7.7443 7.7443 7.7941 7.7941 7.8473 7.8473 8.0489 8.0489 8.0863 8.0863 8.2825 8.2825 8.5079 8.5079 9.7825 9.7825 10.0973 10.0973 11.0369 11.0369 11.5457 11.5457 11.6702 11.6702 11.8648 11.8648 12.0582 12.0582 12.1780 12.1780 12.3626 12.3626 12.5111 12.5111 12.8317 12.8317 12.9454 12.9454 13.1542 13.1542 13.2381 13.2381 13.4386 13.4386 13.6180 13.6180 13.9016 13.9016 14.0483 14.0483 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 0.1183 0.1183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6876 ( 7854 PWs) bands (ev): -30.8751 -30.8751 -30.8723 -30.8723 -30.8676 -30.8676 -30.8668 -30.8668 -30.8291 -30.8291 -30.8281 -30.8281 -11.9078 -11.9078 -11.9050 -11.9050 -11.8781 -11.8781 -11.8716 -11.8716 -11.8371 -11.8371 -11.8217 -11.8217 -10.5516 -10.5516 -10.5258 -10.5258 -10.5098 -10.5098 -10.4844 -10.4844 -10.4686 -10.4686 -10.4564 -10.4564 -10.4366 -10.4366 -10.4250 -10.4250 -10.3530 -10.3530 -10.3319 -10.3319 -10.3041 -10.3041 -10.2925 -10.2925 5.9766 5.9766 6.0475 6.0475 6.1750 6.1750 6.1906 6.1906 6.2629 6.2629 6.2818 6.2818 6.3584 6.3584 6.3789 6.3789 6.8521 6.8521 7.0684 7.0684 7.3465 7.3465 7.4013 7.4013 7.5003 7.5003 7.5637 7.5637 7.6768 7.6768 7.7297 7.7297 7.8558 7.8558 7.9274 7.9274 7.9793 7.9793 8.0386 8.0386 8.1013 8.1013 8.1419 8.1419 8.4347 8.4347 8.5747 8.5747 10.3713 10.3713 10.5939 10.5939 10.7641 10.7641 11.1935 11.1935 11.4322 11.4322 11.6162 11.6162 11.7901 11.7901 11.9969 11.9969 12.1017 12.1017 12.1700 12.1700 12.3979 12.3979 12.5529 12.5529 12.7969 12.7969 12.8341 12.8341 12.8949 12.8949 13.0635 13.0635 13.1912 13.1912 13.3420 13.3420 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 0.9241 0.9241 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0314 ( 7878 PWs) bands (ev): -30.8714 -30.8714 -30.8705 -30.8705 -30.8636 -30.8636 -30.8635 -30.8635 -30.8296 -30.8296 -30.8296 -30.8296 -11.9022 -11.9022 -11.8982 -11.8982 -11.8805 -11.8805 -11.8750 -11.8750 -11.8604 -11.8604 -11.8567 -11.8567 -10.5448 -10.5448 -10.5343 -10.5343 -10.5124 -10.5124 -10.4981 -10.4981 -10.4799 -10.4799 -10.4707 -10.4707 -10.4521 -10.4521 -10.4361 -10.4361 -10.3550 -10.3550 -10.3417 -10.3417 -10.3212 -10.3212 -10.3017 -10.3017 6.0707 6.0707 6.0889 6.0889 6.1632 6.1632 6.2122 6.2122 6.2312 6.2312 6.2580 6.2580 6.3503 6.3503 6.3771 6.3771 7.1240 7.1240 7.2204 7.2204 7.3450 7.3450 7.3949 7.3949 7.5276 7.5276 7.5348 7.5348 7.6845 7.6845 7.7610 7.7610 7.9643 7.9643 8.0675 8.0675 8.2226 8.2226 8.2580 8.2580 8.4705 8.4705 8.5597 8.5597 8.7673 8.7673 8.8264 8.8264 9.5757 9.5757 9.9765 9.9765 10.8818 10.8818 11.1091 11.1091 11.2878 11.2878 11.6341 11.6341 11.8197 11.8197 12.0845 12.0845 12.1090 12.1090 12.1950 12.1950 12.2278 12.2278 12.4765 12.4765 12.5470 12.5470 12.5741 12.5741 12.6344 12.6344 12.7676 12.7676 12.8360 12.8360 13.1167 13.1167 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 0.0191 0.0191 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.0309 ev ! total energy = -841.97449253 Ry Harris-Foulkes estimate = -841.97449254 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.81026482 Ry hartree contribution = 117.85851069 Ry xc contribution = -234.22589467 Ry ewald contribution = -621.79616636 Ry smearing contrib. (-TS) = -0.00067736 Ry convergence has been achieved in 11 iterations Writing output data file Y3Au2.save init_run : 3.52s CPU 3.76s WALL ( 1 calls) electrons : 86.02s CPU 89.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.82s CPU 2.90s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 71.88s CPU 72.73s WALL ( 12 calls) sum_band : 11.20s CPU 12.79s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.16s WALL ( 12 calls) newd : 2.78s CPU 4.32s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 300 calls) cegterg : 67.95s CPU 68.69s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.76s WALL ( 144 calls) addusdens : 1.98s CPU 3.49s WALL ( 12 calls) Called by *egterg: h_psi : 36.72s CPU 37.18s WALL ( 658 calls) s_psi : 5.28s CPU 5.27s WALL ( 658 calls) g_psi : 0.07s CPU 0.09s WALL ( 502 calls) cdiaghg : 19.69s CPU 19.95s WALL ( 634 calls) cegterg:over : 3.08s CPU 3.13s WALL ( 502 calls) cegterg:upda : 2.62s CPU 2.64s WALL ( 502 calls) cegterg:last : 0.93s CPU 0.95s WALL ( 144 calls) cdiaghg:chol : 1.29s CPU 1.26s WALL ( 634 calls) cdiaghg:inve : 0.92s CPU 0.98s WALL ( 634 calls) cdiaghg:para : 1.78s CPU 1.74s WALL ( 1268 calls) Called by h_psi: h_psi:vloc : 26.88s CPU 27.27s WALL ( 658 calls) h_psi:vnl : 9.69s CPU 9.75s WALL ( 658 calls) add_vuspsi : 5.29s CPU 5.31s WALL ( 658 calls) General routines calbec : 5.94s CPU 5.99s WALL ( 802 calls) fft : 0.37s CPU 0.35s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 28.48s CPU 28.70s WALL ( 250980 calls) interpolate : 0.11s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 10.93s CPU 11.29s WALL ( 251442 calls) PWSCF : 1m33.37s CPU 1m39.33s WALL This run was terminated on: 20: 8: 2 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=