Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:27:52 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 96 38 11 3530 874 135 Max 97 39 12 3535 893 139 Sum 3463 1369 397 127117 31775 4939 bravais-lattice index = 14 lattice parameter (alat) = 10.8886 a.u. unit-cell volume = 861.8907 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 10.888601 celldm(2)= 1.000000 celldm(3)= 0.770913 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.770913 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.297163 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2161939), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4323878), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6485817), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2161939), wk = 0.0800000 k( 7) = ( 0.0000000 0.2309401 0.4323878), wk = 0.0800000 k( 8) = ( 0.0000000 0.2309401 -0.6485817), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2161939), wk = 0.0800000 k( 11) = ( 0.0000000 0.4618802 0.4323878), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.6485817), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2161939), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4323878), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6485817), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2161939), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4323878), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6485817), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0800000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0800000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 127117 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 31775 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 228, 76) NL pseudopotentials 0.35 Mb ( 114, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3532) G-vector shells 0.01 Mb ( 1581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 228, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.47 Mb ( 204, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 63.97661, renormalised to 64.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 36.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 3.7 total cpu time spent up to now is 11.3 secs total energy = -484.53946368 Ry Harris-Foulkes estimate = -484.84882299 Ry estimated scf accuracy < 0.44827151 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -484.66650937 Ry Harris-Foulkes estimate = -484.82053560 Ry estimated scf accuracy < 0.27653578 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.6 secs total energy = -484.72440449 Ry Harris-Foulkes estimate = -484.72905025 Ry estimated scf accuracy < 0.00819711 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 5.6 total cpu time spent up to now is 24.4 secs total energy = -484.72832310 Ry Harris-Foulkes estimate = -484.72938104 Ry estimated scf accuracy < 0.00241519 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 2.5 total cpu time spent up to now is 27.8 secs total energy = -484.72888899 Ry Harris-Foulkes estimate = -484.72902310 Ry estimated scf accuracy < 0.00030913 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-07, avg # of iterations = 2.2 total cpu time spent up to now is 31.2 secs total energy = -484.72895659 Ry Harris-Foulkes estimate = -484.72896155 Ry estimated scf accuracy < 0.00000884 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 4.0 total cpu time spent up to now is 36.4 secs total energy = -484.72896388 Ry Harris-Foulkes estimate = -484.72896444 Ry estimated scf accuracy < 0.00000108 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 39.8 secs total energy = -484.72896410 Ry Harris-Foulkes estimate = -484.72896413 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 44.8 secs total energy = -484.72896413 Ry Harris-Foulkes estimate = -484.72896415 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4001 PWs) bands (ev): -14.4169 -14.4169 0.7336 0.7336 1.5074 1.5074 1.6557 1.6557 3.2145 3.2145 5.4817 5.4817 5.9851 5.9851 6.0635 6.0635 6.1679 6.1679 6.2122 6.2122 6.3065 6.3065 6.4432 6.4432 6.7481 6.7481 6.8139 6.8139 6.9059 6.9059 7.3479 7.3479 7.6629 7.6629 8.2189 8.2189 8.4457 8.4457 8.4643 8.4643 8.6810 8.6810 9.0168 9.0168 9.0308 9.0308 9.2305 9.2305 9.2399 9.2399 9.2908 9.2908 9.9575 9.9575 10.1151 10.1151 10.8326 10.8326 10.8391 10.8391 11.0986 11.0986 12.9549 12.9549 13.1457 13.1457 13.4408 13.4408 13.9432 13.9432 14.5331 14.5331 15.7554 15.7554 18.8108 18.8109 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 0.0000 0.0000 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 0.2162 ( 3941 PWs) bands (ev): -14.4145 -14.4145 0.7166 0.7166 1.5061 1.5061 1.5867 1.5867 3.4940 3.4940 5.6247 5.6247 5.6382 5.6382 6.0700 6.0700 6.0806 6.0806 6.1569 6.1569 6.2306 6.2306 6.4173 6.4173 6.5058 6.5058 6.8679 6.8679 7.3187 7.3187 7.7352 7.7352 8.0508 8.0508 8.2124 8.2124 8.3322 8.3322 8.6331 8.6331 8.7241 8.7241 8.7913 8.7913 9.2996 9.2996 9.3009 9.3009 9.3392 9.3392 9.5446 9.5446 9.8796 9.8796 9.9514 9.9514 10.3567 10.3567 10.5706 10.5706 11.1739 11.1739 11.5249 11.5249 12.9490 12.9490 13.4378 13.4378 14.0708 14.0708 14.5535 14.5535 16.9174 16.9174 18.0460 18.0460 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 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 0.4324 ( 3977 PWs) bands (ev): -14.4098 -14.4098 0.6781 0.6781 1.4723 1.4723 1.5035 1.5035 4.1803 4.1803 5.0447 5.0447 5.6956 5.6956 5.7728 5.7728 6.0933 6.0933 6.4673 6.4673 6.6002 6.6002 6.6627 6.6627 6.7254 6.7254 6.9573 6.9573 7.2092 7.2092 7.8260 7.8260 8.1397 8.1397 8.3333 8.3333 8.4349 8.4349 8.7888 8.7888 8.8135 8.8135 8.8196 8.8196 9.0304 9.0304 9.1105 9.1105 9.3672 9.3672 9.4533 9.4533 9.7804 9.7804 9.8395 9.8395 10.1781 10.1781 10.2715 10.2715 10.4263 10.4263 11.4419 11.4419 12.9257 12.9257 13.4130 13.4130 14.1155 14.1155 14.4053 14.4053 16.2570 16.2570 16.5522 16.5522 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 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 0.0000-0.6486 ( 3990 PWs) bands (ev): -14.4074 -14.4074 0.6563 0.6563 1.4241 1.4241 1.5021 1.5021 4.6461 4.6461 4.8388 4.8388 5.5516 5.5516 5.6369 5.6369 6.6603 6.6603 6.6645 6.6645 6.6657 6.6657 6.9163 6.9163 6.9734 6.9734 7.1335 7.1335 7.1575 7.1575 7.4502 7.4502 7.7885 7.7885 8.1847 8.1847 8.4559 8.4559 8.5016 8.5016 8.5247 8.5247 8.6217 8.6217 8.8210 8.8210 8.8519 8.8519 9.1087 9.1087 9.6068 9.6068 9.8383 9.8383 9.9745 9.9745 10.3978 10.3978 10.4899 10.4899 10.6870 10.6870 11.7322 11.7322 12.9052 12.9052 13.3759 13.3759 14.0930 14.0930 14.2706 14.2706 15.3346 15.3346 15.8178 15.8178 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 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 0.2309-0.0000 ( 3965 PWs) bands (ev): -14.4162 -14.4162 0.7107 0.7107 1.4597 1.4597 1.6404 1.6404 3.5161 3.5161 5.6869 5.6869 6.0383 6.0383 6.1114 6.1114 6.1312 6.1312 6.2575 6.2575 6.3140 6.3140 6.4329 6.4329 6.7054 6.7054 6.7482 6.7482 6.9069 6.9069 7.3096 7.3096 7.6365 7.6365 8.2182 8.2182 8.4525 8.4525 8.5015 8.5015 8.7390 8.7390 8.9708 8.9708 9.0560 9.0560 9.1653 9.1653 9.2074 9.2074 9.2778 9.2778 9.7772 9.7772 9.8990 9.8990 10.2827 10.2827 10.4580 10.4580 10.8015 10.8015 12.6070 12.6070 13.0134 13.0134 13.8072 13.8072 14.8543 14.8543 15.3321 15.3321 16.2950 16.2950 18.4914 18.4914 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 0.0000 0.0000 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 0.2309 0.2162 ( 3967 PWs) bands (ev): -14.4139 -14.4139 0.7008 0.7008 1.4661 1.4661 1.5855 1.5855 3.7670 3.7670 5.5309 5.5309 5.8362 5.8362 6.1367 6.1367 6.2022 6.2022 6.2388 6.2388 6.2733 6.2733 6.4492 6.4492 6.5566 6.5566 6.9567 6.9567 7.1870 7.1870 7.6487 7.6487 7.8960 7.8960 8.0982 8.0982 8.2859 8.2859 8.6117 8.6117 8.6919 8.6919 8.8141 8.8141 9.1314 9.1314 9.2673 9.2673 9.3432 9.3432 9.5470 9.5470 9.5885 9.5885 9.8384 9.8384 9.9606 9.9606 10.4287 10.4287 10.5223 10.5223 12.1803 12.1803 12.7375 12.7375 13.3116 13.3116 14.9566 14.9566 15.3867 15.3867 16.7040 16.7040 17.4919 17.4919 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 0.6420 0.6420 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 0.2309 0.4324 ( 3955 PWs) bands (ev): -14.4093 -14.4093 0.6755 0.6755 1.4641 1.4641 1.5046 1.5046 4.4084 4.4084 5.0965 5.0965 5.7929 5.7929 5.8804 5.8804 6.2239 6.2239 6.4603 6.4603 6.5582 6.5582 6.6885 6.6885 6.8316 6.8316 7.0245 7.0245 7.1452 7.1452 7.8599 7.8599 7.9863 7.9863 8.2052 8.2052 8.3701 8.3701 8.5411 8.5411 8.6725 8.6725 8.7581 8.7581 8.8280 8.8280 9.0262 9.0262 9.3634 9.3634 9.4078 9.4078 9.7132 9.7132 9.8991 9.8991 10.1200 10.1200 10.2904 10.2904 10.4599 10.4599 10.5728 10.5728 12.9990 12.9990 13.7230 13.7230 14.1764 14.1764 14.8892 14.8892 16.0233 16.0233 16.9840 16.9840 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 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 0.2309-0.6486 ( 3956 PWs) bands (ev): -14.4071 -14.4071 0.6600 0.6600 1.4352 1.4352 1.4983 1.4983 4.8741 4.8741 4.9550 4.9550 5.6378 5.6378 5.7355 5.7355 6.5584 6.5584 6.6896 6.6896 6.7658 6.7658 6.8448 6.8448 6.9676 6.9676 7.0148 7.0148 7.0804 7.0804 7.4187 7.4187 7.8466 7.8466 8.2410 8.2410 8.3272 8.3272 8.4558 8.4558 8.6002 8.6002 8.7292 8.7292 8.8291 8.8291 8.8984 8.8984 8.9937 8.9937 9.4727 9.4727 9.8065 9.8065 9.9287 9.9287 10.0757 10.0757 10.1258 10.1258 10.5076 10.5076 11.1618 11.1618 12.6143 12.6143 13.4684 13.4684 14.1480 14.1480 14.3234 14.3234 16.3620 16.3620 16.6429 16.6429 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 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 0.4619-0.0000 ( 3964 PWs) bands (ev): -14.4151 -14.4151 0.6764 0.6764 1.4009 1.4009 1.6247 1.6247 4.1705 4.1705 5.4833 5.4833 6.0483 6.0483 6.1053 6.1053 6.2393 6.2393 6.3240 6.3240 6.3980 6.3980 6.5108 6.5108 6.6216 6.6216 6.7806 6.7806 7.1864 7.1864 7.2775 7.2775 7.7257 7.7257 8.1015 8.1015 8.4269 8.4269 8.5935 8.5935 8.7418 8.7418 8.8101 8.8101 8.9440 8.9440 8.9810 8.9810 9.1391 9.1391 9.2980 9.2980 9.3550 9.3550 9.5932 9.5932 9.7329 9.7329 9.8792 9.8792 10.7470 10.7470 12.3586 12.3586 12.4362 12.4362 14.8658 14.8658 16.1098 16.1098 16.5195 16.5195 17.1924 17.1924 17.3881 17.3881 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 0.0000 0.0000 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 0.4619 0.2162 ( 3970 PWs) bands (ev): -14.4129 -14.4129 0.6774 0.6774 1.4191 1.4191 1.5820 1.5820 4.3524 4.3524 5.2843 5.2843 6.1158 6.1158 6.1911 6.1911 6.3157 6.3157 6.3925 6.3925 6.4819 6.4819 6.5826 6.5826 6.7165 6.7165 6.8631 6.8631 7.2034 7.2034 7.3924 7.3924 7.6894 7.6894 8.0377 8.0377 8.2997 8.2997 8.3948 8.3948 8.5674 8.5674 8.7354 8.7354 8.8642 8.8642 9.0166 9.0166 9.2116 9.2116 9.2793 9.2793 9.4080 9.4080 9.6072 9.6072 9.7134 9.7134 10.0510 10.0510 10.4471 10.4471 12.5225 12.5225 12.8088 12.8088 13.3731 13.3731 15.3407 15.3407 16.5352 16.5352 16.8401 16.8401 17.8347 17.8347 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 0.0000 0.0000 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 0.4619 0.4324 ( 3963 PWs) bands (ev): -14.4086 -14.4086 0.6724 0.6724 1.4493 1.4493 1.5142 1.5142 4.8461 4.8461 5.1941 5.1941 5.9689 5.9689 6.1672 6.1672 6.2974 6.2974 6.4787 6.4787 6.6666 6.6666 6.7734 6.7734 6.8621 6.8621 7.0523 7.0523 7.2233 7.2233 7.6311 7.6311 7.6801 7.6801 7.9827 7.9827 8.1130 8.1130 8.2870 8.2870 8.4668 8.4668 8.6348 8.6348 8.8044 8.8044 8.9167 8.9167 9.1275 9.1275 9.2138 9.2138 9.4084 9.4084 9.6913 9.6913 9.8508 9.8508 10.0493 10.0493 10.3595 10.3595 11.4609 11.4609 12.9520 12.9520 13.2159 13.2159 13.8931 13.8931 15.6107 15.6107 17.2530 17.2530 17.8505 17.8505 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 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 0.4619-0.6486 ( 3962 PWs) bands (ev): -14.4064 -14.4064 0.6662 0.6662 1.4469 1.4469 1.5035 1.5035 5.2226 5.2226 5.2900 5.2900 5.8723 5.8723 6.0126 6.0126 6.1897 6.1897 6.5583 6.5583 6.6621 6.6621 6.7962 6.7962 6.8968 6.8968 7.0189 7.0189 7.2703 7.2703 7.6973 7.6973 7.8254 7.8254 8.0531 8.0531 8.0907 8.0907 8.2776 8.2776 8.3972 8.3972 8.5572 8.5572 8.8596 8.8596 8.9840 8.9840 9.1918 9.1918 9.2579 9.2579 9.3823 9.3823 9.4420 9.4420 9.9809 9.9809 10.3004 10.3004 10.4597 10.4597 10.6480 10.6480 11.8198 11.8198 13.9535 13.9535 14.3240 14.3240 14.5218 14.5218 17.0077 17.0077 18.0042 18.0042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3971 PWs) bands (ev): -14.4153 -14.4153 0.6849 0.6849 1.4127 1.4127 1.6236 1.6236 4.0034 4.0034 5.6689 5.6689 5.9548 5.9548 6.1209 6.1209 6.1843 6.1843 6.2936 6.2936 6.3753 6.3753 6.5178 6.5178 6.6494 6.6494 6.7679 6.7679 6.9905 6.9905 7.3836 7.3836 7.7011 7.7011 8.1984 8.1984 8.4068 8.4068 8.5340 8.5340 8.7474 8.7474 8.8548 8.8548 9.0237 9.0237 9.0628 9.0628 9.1677 9.1677 9.2552 9.2552 9.4224 9.4224 9.7198 9.7198 9.8095 9.8095 10.1460 10.1460 10.7318 10.7318 11.2957 11.2957 14.0596 14.0596 14.6569 14.6569 14.7011 14.7011 16.7460 16.7460 17.2695 17.2695 17.5337 17.5337 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 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 = 0.2000 0.3464 0.2162 ( 3951 PWs) bands (ev): -14.4131 -14.4131 0.6832 0.6832 1.4296 1.4296 1.5790 1.5790 4.2104 4.2104 5.3615 5.3615 6.0328 6.0328 6.1761 6.1761 6.2915 6.2915 6.3532 6.3532 6.4486 6.4486 6.5556 6.5556 6.6924 6.6924 6.9300 6.9300 7.1156 7.1156 7.4514 7.4514 7.7218 7.7218 8.1163 8.1163 8.2570 8.2570 8.4645 8.4645 8.5409 8.5409 8.8069 8.8069 8.8987 8.8987 9.1715 9.1715 9.2142 9.2142 9.3616 9.3616 9.4493 9.4493 9.6692 9.6692 9.8280 9.8280 10.1490 10.1490 10.4567 10.4567 11.4955 11.4955 13.1168 13.1168 14.4090 14.4090 14.9296 14.9296 15.7817 15.7817 17.2623 17.2623 17.4252 17.4252 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 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 = 0.2000 0.3464 0.4324 ( 3950 PWs) bands (ev): -14.4087 -14.4087 0.6735 0.6735 1.4568 1.4568 1.5072 1.5072 4.7703 4.7703 5.1712 5.1712 5.9426 5.9426 6.0484 6.0484 6.2683 6.2683 6.4555 6.4555 6.6576 6.6576 6.7456 6.7456 6.8771 6.8771 7.0640 7.0640 7.1611 7.1611 7.6471 7.6471 7.8733 7.8733 7.9832 7.9832 8.1514 8.1514 8.3175 8.3175 8.5219 8.5219 8.6934 8.6934 8.8276 8.8276 8.9269 8.9269 9.1848 9.1848 9.3029 9.3029 9.6310 9.6310 9.7362 9.7362 9.9395 9.9395 10.1388 10.1388 10.1565 10.1565 11.1741 11.1741 12.3968 12.3968 13.5108 13.5108 14.8262 14.8262 15.1241 15.1241 16.8378 16.8378 17.5614 17.5614 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 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 = 0.2000 0.3464-0.6486 ( 3968 PWs) bands (ev): -14.4066 -14.4066 0.6653 0.6653 1.4489 1.4489 1.4980 1.4980 5.1685 5.1685 5.2545 5.2545 5.7669 5.7669 5.9173 5.9173 6.2648 6.2648 6.6117 6.6117 6.6799 6.6799 6.7336 6.7336 6.9292 6.9292 6.9856 6.9856 7.1893 7.1893 7.6006 7.6006 7.9995 7.9995 8.0713 8.0713 8.1565 8.1565 8.3337 8.3337 8.4334 8.4334 8.7101 8.7101 8.8513 8.8513 9.0362 9.0362 9.0711 9.0711 9.3182 9.3182 9.4485 9.4485 9.7262 9.7262 9.8897 9.8897 10.1515 10.1515 10.3561 10.3561 10.7288 10.7288 12.1608 12.1608 13.5036 13.5036 13.6873 13.6873 15.4658 15.4658 17.0903 17.0903 17.6980 17.6980 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 0.8828 0.8828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3974 PWs) bands (ev): -14.4147 -14.4147 0.6724 0.6724 1.3908 1.3908 1.6119 1.6119 4.5358 4.5358 5.1358 5.1358 6.0843 6.0843 6.1628 6.1628 6.2466 6.2466 6.3152 6.3152 6.4538 6.4538 6.4667 6.4667 6.6509 6.6509 6.7033 6.7033 7.1515 7.1515 7.6950 7.6950 7.8969 7.8969 8.0122 8.0122 8.3661 8.3661 8.4171 8.4171 8.7264 8.7264 8.8287 8.8287 8.9081 8.9081 8.9589 8.9589 9.0814 9.0814 9.1974 9.1974 9.4384 9.4384 9.5473 9.5473 9.7576 9.7576 9.8006 9.8006 10.7120 10.7120 10.7681 10.7681 14.1107 14.1107 15.4430 15.4430 15.7174 15.7174 16.1423 16.1423 16.9332 16.9332 17.5288 17.5288 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 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 = 0.2000 0.5774 0.2162 ( 3990 PWs) bands (ev): -14.4126 -14.4126 0.6749 0.6749 1.4143 1.4143 1.5719 1.5719 4.6656 4.6656 5.1059 5.1059 6.1091 6.1091 6.2051 6.2051 6.3015 6.3015 6.4401 6.4401 6.5152 6.5152 6.5848 6.5848 6.7624 6.7624 6.9203 6.9203 7.1836 7.1836 7.4744 7.4744 7.7251 7.7251 7.9126 7.9126 8.1801 8.1801 8.3792 8.3792 8.5127 8.5127 8.6620 8.6620 8.8707 8.8707 8.9987 8.9987 9.2109 9.2109 9.3300 9.3300 9.4262 9.4262 9.5232 9.5232 9.7843 9.7843 9.9828 9.9828 10.4348 10.4348 11.0337 11.0337 13.9065 13.9065 14.4287 14.4287 14.9843 14.9843 16.1207 16.1207 16.3018 16.3018 18.0523 18.0523 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 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 = 0.2000 0.5774 0.4324 ( 3963 PWs) bands (ev): -14.4084 -14.4084 0.6734 0.6734 1.4582 1.4582 1.5051 1.5051 5.0591 5.0591 5.2245 5.2245 6.0179 6.0179 6.2536 6.2536 6.3561 6.3561 6.4540 6.4540 6.5872 6.5872 6.7986 6.7986 6.8432 6.8432 6.9858 6.9858 7.1029 7.1029 7.5253 7.5253 7.6863 7.6863 7.8934 7.8934 8.1036 8.1036 8.2795 8.2795 8.4545 8.4545 8.6043 8.6043 8.8843 8.8843 9.0551 9.0551 9.0955 9.0955 9.1716 9.1716 9.3789 9.3789 9.7542 9.7542 9.8010 9.8010 9.9710 9.9710 10.0916 10.0916 11.9342 11.9342 12.0492 12.0492 12.8502 12.8502 14.9088 14.9088 15.6448 15.6448 17.2196 17.2196 17.9634 17.9634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6486 ( 3946 PWs) bands (ev): -14.4063 -14.4063 0.6692 0.6692 1.4595 1.4595 1.4978 1.4978 5.4272 5.4272 5.5694 5.5694 5.8554 5.8554 5.9569 5.9569 6.1216 6.1216 6.5091 6.5091 6.6206 6.6206 6.6752 6.6752 6.9085 6.9085 6.9667 6.9667 6.9878 6.9878 7.7333 7.7333 7.9186 7.9186 7.9777 7.9777 8.1983 8.1983 8.2923 8.2923 8.5553 8.5553 8.6416 8.6416 8.8746 8.8746 9.0626 9.0626 9.1028 9.1028 9.2088 9.2088 9.3279 9.3279 9.4272 9.4272 9.8443 9.8443 10.0137 10.0137 10.4044 10.4044 10.9565 10.9565 11.5822 11.5822 13.4346 13.4346 13.5384 13.5384 16.1384 16.1384 17.6091 17.6091 18.2099 18.2099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1882 ev ! total energy = -484.72896414 Ry Harris-Foulkes estimate = -484.72896414 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.82005164 Ry hartree contribution = 70.09833105 Ry xc contribution = -178.32210533 Ry ewald contribution = -361.68500488 Ry smearing contrib. (-TS) = -0.00013334 Ry convergence has been achieved in 10 iterations Writing output data file RbAu5.save init_run : 1.45s CPU 1.58s WALL ( 1 calls) electrons : 42.40s CPU 44.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.34s CPU 35.89s WALL ( 11 calls) sum_band : 5.63s CPU 6.31s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.38s CPU 2.03s WALL ( 11 calls) mix_rho : 0.05s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 460 calls) cegterg : 33.80s CPU 34.32s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.48s WALL ( 220 calls) addusdens : 0.71s CPU 1.32s WALL ( 11 calls) Called by *egterg: h_psi : 18.67s CPU 18.98s WALL ( 965 calls) s_psi : 2.04s CPU 2.05s WALL ( 965 calls) g_psi : 0.06s CPU 0.05s WALL ( 725 calls) cdiaghg : 10.52s CPU 10.59s WALL ( 925 calls) cegterg:over : 1.32s CPU 1.41s WALL ( 725 calls) cegterg:upda : 0.98s CPU 0.98s WALL ( 725 calls) cegterg:last : 0.33s CPU 0.36s WALL ( 226 calls) cdiaghg:chol : 0.74s CPU 0.63s WALL ( 925 calls) cdiaghg:inve : 0.37s CPU 0.43s WALL ( 925 calls) cdiaghg:para : 0.80s CPU 0.78s WALL ( 1850 calls) Called by h_psi: h_psi:vloc : 14.44s CPU 14.66s WALL ( 965 calls) h_psi:vnl : 4.16s CPU 4.24s WALL ( 965 calls) add_vuspsi : 2.37s CPU 2.35s WALL ( 965 calls) General routines calbec : 2.39s CPU 2.50s WALL ( 1185 calls) fft : 0.18s CPU 0.20s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 15.11s CPU 15.32s WALL ( 239112 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 6.20s CPU 6.47s WALL ( 239535 calls) PWSCF : 46.84s CPU 49.83s WALL This run was terminated on: 13:28:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=