Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:44 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 121 36 10 6039 972 148 Max 122 37 11 6044 991 151 Sum 4373 1305 373 217471 35273 5377 bravais-lattice index = 14 lattice parameter (alat) = 9.2219 a.u. unit-cell volume = 784.2526 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 9.221863 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 V 13.00 50.94150 V( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 -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 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 217471 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 35273 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 246, 120) NL pseudopotentials 0.51 Mb ( 123, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6044) G-vector shells 0.01 Mb ( 972) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 246, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.00 Mb ( 272, 2, 120) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 99.99433, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.5 secs total energy = -1040.84415038 Ry Harris-Foulkes estimate = -1044.04698477 Ry estimated scf accuracy < 3.86292620 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.2 total cpu time spent up to now is 14.3 secs total energy = -1041.92136375 Ry Harris-Foulkes estimate = -1047.06926066 Ry estimated scf accuracy < 12.54570655 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.0 total cpu time spent up to now is 19.6 secs total energy = -1043.38133414 Ry Harris-Foulkes estimate = -1043.55453265 Ry estimated scf accuracy < 0.49341863 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 4.6 total cpu time spent up to now is 24.7 secs total energy = -1043.43507839 Ry Harris-Foulkes estimate = -1043.46611998 Ry estimated scf accuracy < 0.07859336 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 7.2 total cpu time spent up to now is 32.1 secs total energy = -1043.45847552 Ry Harris-Foulkes estimate = -1043.46225783 Ry estimated scf accuracy < 0.00609927 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-06, avg # of iterations = 7.9 total cpu time spent up to now is 40.0 secs total energy = -1043.46089624 Ry Harris-Foulkes estimate = -1043.46276046 Ry estimated scf accuracy < 0.00678097 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 43.8 secs total energy = -1043.46124853 Ry Harris-Foulkes estimate = -1043.46146217 Ry estimated scf accuracy < 0.00069800 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-07, avg # of iterations = 4.8 total cpu time spent up to now is 49.3 secs total energy = -1043.46143589 Ry Harris-Foulkes estimate = -1043.46144066 Ry estimated scf accuracy < 0.00001072 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 6.4 total cpu time spent up to now is 58.0 secs total energy = -1043.46145129 Ry Harris-Foulkes estimate = -1043.46145111 Ry estimated scf accuracy < 0.00000601 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 62.4 secs total energy = -1043.46144722 Ry Harris-Foulkes estimate = -1043.46145255 Ry estimated scf accuracy < 0.00001396 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-09, avg # of iterations = 3.5 total cpu time spent up to now is 67.3 secs total energy = -1043.46144982 Ry Harris-Foulkes estimate = -1043.46144992 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 4.2 total cpu time spent up to now is 72.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -47.5088 -47.5088 -47.4614 -47.4614 -47.4614 -47.4614 -47.3164 -47.3164 -47.3164 -47.3164 -47.3164 -47.3164 -21.9879 -21.9879 -21.9879 -21.9879 -21.9551 -21.9551 -21.8169 -21.8169 -21.8169 -21.8169 -21.6617 -21.6617 -21.1929 -21.1929 -21.1929 -21.1929 -21.1809 -21.1809 -21.1754 -21.1754 -21.0123 -21.0123 -21.0123 -21.0123 -20.9566 -20.9566 -20.9566 -20.9566 -20.9123 -20.9123 -20.5114 -20.5114 -20.5062 -20.5062 -20.5062 -20.5062 8.3436 8.3436 10.1211 10.1211 10.1211 10.1211 10.2912 10.2912 10.2912 10.2912 11.4342 11.4342 11.4592 11.4592 11.4592 11.4592 11.6495 11.6495 11.7481 11.7481 11.7481 11.7481 12.2023 12.2023 14.0899 14.0899 14.3640 14.3640 14.3640 14.3640 14.6325 14.6325 14.9006 14.9006 14.9481 14.9481 15.0615 15.0615 15.0615 15.0615 15.2233 15.2233 15.2233 15.2233 15.2681 15.2681 15.2681 15.2681 15.5266 15.5266 16.7600 16.7600 16.7600 16.7600 16.9455 16.9455 16.9455 16.9455 17.0874 17.0874 18.0528 18.0528 18.0746 18.0746 18.0746 18.0746 18.6213 18.6213 18.6213 18.6213 19.1181 19.1181 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 0.2588 0.2588 0.2588 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 4396 PWs) bands (ev): -47.5014 -47.5014 -47.4648 -47.4648 -47.4507 -47.4507 -47.3316 -47.3316 -47.3164 -47.3164 -47.3164 -47.3164 -21.9863 -21.9863 -21.9734 -21.9734 -21.9277 -21.9277 -21.8176 -21.8176 -21.8058 -21.8058 -21.6734 -21.6734 -21.1906 -21.1906 -21.1877 -21.1877 -21.1724 -21.1724 -21.1416 -21.1416 -21.0347 -21.0347 -21.0044 -21.0044 -20.9539 -20.9539 -20.9516 -20.9516 -20.9184 -20.9184 -20.5950 -20.5950 -20.5098 -20.5098 -20.5069 -20.5069 8.6362 8.6362 10.1014 10.1014 10.1582 10.1582 10.2631 10.2631 10.2847 10.2847 11.3479 11.3479 11.4031 11.4031 11.4734 11.4734 11.4797 11.4797 11.6420 11.6420 11.7133 11.7133 12.0529 12.0529 14.1775 14.1775 14.3288 14.3288 14.4856 14.4856 14.5061 14.5061 14.8392 14.8392 14.8653 14.8653 14.9738 14.9738 15.2056 15.2056 15.2663 15.2663 15.4505 15.4505 15.4771 15.4771 15.5586 15.5586 15.7431 15.7431 16.6821 16.6821 16.8593 16.8593 16.9150 16.9150 16.9646 16.9646 17.0643 17.0643 18.1122 18.1122 18.1156 18.1156 18.2694 18.2694 18.4676 18.4676 18.4975 18.4975 19.0916 19.0916 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 0.9908 0.9908 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4408 PWs) bands (ev): -47.4870 -47.4870 -47.4739 -47.4739 -47.4172 -47.4172 -47.3709 -47.3709 -47.3165 -47.3165 -47.3164 -47.3164 -21.9819 -21.9819 -21.9761 -21.9761 -21.8569 -21.8569 -21.8255 -21.8255 -21.7648 -21.7648 -21.7084 -21.7084 -21.1866 -21.1866 -21.1851 -21.1851 -21.1331 -21.1331 -21.0817 -21.0817 -21.0280 -21.0280 -20.9793 -20.9793 -20.9649 -20.9649 -20.9403 -20.9403 -20.9293 -20.9293 -20.8055 -20.8055 -20.5097 -20.5097 -20.5084 -20.5084 9.4207 9.4207 10.0443 10.0443 10.1513 10.1513 10.2581 10.2581 10.3012 10.3012 10.6290 10.6290 11.2554 11.2554 11.3578 11.3578 11.5759 11.5759 11.6166 11.6166 11.7035 11.7035 11.7933 11.7933 13.8430 13.8430 13.8861 13.8861 14.6353 14.6353 14.7402 14.7402 14.7922 14.7922 14.9004 14.9004 15.2278 15.2278 15.2724 15.2724 15.7612 15.7612 15.9228 15.9228 15.9314 15.9314 16.1570 16.1570 16.2574 16.2574 16.6145 16.6145 16.6850 16.6850 16.7831 16.7831 16.8179 16.8179 17.0241 17.0241 18.1651 18.1651 18.2025 18.2025 18.2374 18.2375 18.2449 18.2450 18.2862 18.2862 18.3126 18.3126 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 0.9999 0.9999 0.9886 0.9886 0.0600 0.0600 0.0049 0.0049 0.0000 0.0000 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 0.2000 0.2000 ( 4402 PWs) bands (ev): -47.4939 -47.4939 -47.4600 -47.4600 -47.4480 -47.4480 -47.3331 -47.3331 -47.3303 -47.3303 -47.3164 -47.3164 -21.9803 -21.9803 -21.9402 -21.9402 -21.9219 -21.9219 -21.8133 -21.8133 -21.8013 -21.8013 -21.6844 -21.6844 -21.1920 -21.1920 -21.1692 -21.1692 -21.1525 -21.1525 -21.1309 -21.1309 -21.0377 -21.0377 -21.0133 -21.0133 -20.9535 -20.9535 -20.9490 -20.9490 -20.9214 -20.9214 -20.5983 -20.5983 -20.5926 -20.5926 -20.5085 -20.5085 8.9155 8.9155 10.1071 10.1071 10.1667 10.1667 10.2222 10.2222 10.2763 10.2763 11.2039 11.2039 11.3717 11.3717 11.4475 11.4475 11.5001 11.5001 11.6057 11.6057 11.6906 11.6906 11.9655 11.9655 13.8449 13.8449 14.1296 14.1296 14.5738 14.5738 14.6932 14.6932 14.9414 14.9414 14.9810 14.9810 15.1122 15.1122 15.2168 15.2168 15.3310 15.3310 15.4852 15.4852 15.5365 15.5365 15.7913 15.7913 15.9597 15.9597 16.7150 16.7150 16.7474 16.7474 16.8947 16.8947 17.0283 17.0283 17.2102 17.2102 18.0305 18.0305 18.2146 18.2146 18.2535 18.2535 18.3010 18.3010 18.5242 18.5243 18.9593 18.9611 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 0.9051 0.9051 0.4690 0.4690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 4387 PWs) bands (ev): -47.4816 -47.4816 -47.4635 -47.4635 -47.4177 -47.4177 -47.3713 -47.3713 -47.3316 -47.3316 -47.3165 -47.3165 -21.9795 -21.9795 -21.9323 -21.9323 -21.8535 -21.8535 -21.8191 -21.8191 -21.7687 -21.7687 -21.7169 -21.7169 -21.1900 -21.1900 -21.1515 -21.1515 -21.1206 -21.1206 -21.0744 -21.0744 -21.0284 -21.0284 -20.9978 -20.9978 -20.9641 -20.9641 -20.9441 -20.9441 -20.9234 -20.9234 -20.8050 -20.8050 -20.5959 -20.5959 -20.5090 -20.5090 9.6320 9.6320 10.0601 10.0601 10.1232 10.1232 10.2663 10.2663 10.2704 10.2704 10.7317 10.7317 11.2361 11.2361 11.3789 11.3789 11.5479 11.5479 11.5906 11.5906 11.7026 11.7026 11.8144 11.8144 13.4251 13.4251 13.6144 13.6144 14.7107 14.7107 14.8866 14.8866 15.0359 15.0359 15.1410 15.1410 15.2469 15.2469 15.4273 15.4273 15.5631 15.5631 15.6974 15.6974 16.0684 16.0684 16.3170 16.3170 16.3858 16.3858 16.6974 16.6974 16.7483 16.7483 16.7887 16.7887 16.8554 16.8554 17.3578 17.3578 17.9504 17.9504 18.0187 18.0187 18.0527 18.0527 18.1769 18.1769 18.3866 18.3866 18.5858 18.5859 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 0.9721 0.9721 0.4521 0.4521 0.0407 0.0407 0.0003 0.0003 0.0000 0.0000 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 0.4000 0.4000 ( 4412 PWs) bands (ev): -47.4778 -47.4778 -47.4330 -47.4330 -47.4131 -47.4131 -47.3768 -47.3768 -47.3659 -47.3659 -47.3165 -47.3165 -21.9798 -21.9798 -21.8602 -21.8602 -21.8353 -21.8353 -21.8050 -21.8050 -21.7745 -21.7745 -21.7421 -21.7421 -21.1886 -21.1886 -21.0985 -21.0985 -21.0699 -21.0699 -21.0381 -21.0381 -21.0311 -21.0311 -21.0130 -21.0130 -20.9738 -20.9738 -20.9437 -20.9437 -20.9176 -20.9176 -20.8127 -20.8127 -20.7948 -20.7948 -20.5095 -20.5095 9.9044 9.9044 10.0311 10.0311 10.1047 10.1047 10.2506 10.2506 10.5160 10.5160 10.8605 10.8605 11.2297 11.2297 11.4537 11.4537 11.5326 11.5326 11.6076 11.6076 11.6989 11.6989 11.8694 11.8694 12.6757 12.6757 12.9019 12.9019 15.0358 15.0358 15.1832 15.1832 15.2708 15.2708 15.3400 15.3400 15.4410 15.4410 15.5235 15.5235 15.6064 15.6064 15.6621 15.6621 15.9853 15.9853 16.5440 16.5440 16.7022 16.7022 16.7570 16.7570 16.8107 16.8107 16.9311 16.9311 17.2613 17.2613 17.6974 17.6974 17.7980 17.7980 17.8213 17.8213 17.9478 17.9478 17.9894 17.9894 18.1256 18.1256 18.1733 18.1733 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 0.9607 0.9607 0.3037 0.3037 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 4404 PWs) bands (ev): -47.4851 -47.4851 -47.4509 -47.4509 -47.4508 -47.4508 -47.3329 -47.3329 -47.3328 -47.3328 -47.3296 -47.3296 -21.9400 -21.9400 -21.9376 -21.9376 -21.9189 -21.9189 -21.8093 -21.8093 -21.7980 -21.7980 -21.6946 -21.6946 -21.1809 -21.1809 -21.1493 -21.1493 -21.1460 -21.1460 -21.1222 -21.1222 -21.0371 -21.0371 -21.0197 -21.0197 -20.9631 -20.9631 -20.9400 -20.9400 -20.9255 -20.9255 -20.6054 -20.6054 -20.5959 -20.5959 -20.5854 -20.5854 9.1806 9.1806 10.1264 10.1264 10.1548 10.1548 10.1983 10.1983 10.2455 10.2455 11.1605 11.1605 11.3655 11.3655 11.3970 11.3970 11.4730 11.4730 11.6385 11.6385 11.6532 11.6532 11.8403 11.8403 13.9690 13.9690 14.0605 14.0605 14.2275 14.2275 14.8952 14.8952 15.0340 15.0340 15.0537 15.0537 15.0856 15.0856 15.1745 15.1745 15.4132 15.4132 15.6138 15.6138 15.7359 15.7359 15.8073 15.8073 16.2094 16.2094 16.7303 16.7303 16.7569 16.7569 16.9525 16.9525 17.1081 17.1081 17.1648 17.1648 17.9899 17.9899 18.0128 18.0128 18.1620 18.1620 18.4755 18.4756 18.4908 18.4908 18.8630 18.8633 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 0.7559 0.7559 0.3049 0.3049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 4393 PWs) bands (ev): -47.4703 -47.4703 -47.4587 -47.4587 -47.4185 -47.4185 -47.3716 -47.3716 -47.3322 -47.3322 -47.3313 -47.3313 -21.9356 -21.9356 -21.9294 -21.9294 -21.8504 -21.8504 -21.8145 -21.8145 -21.7714 -21.7714 -21.7247 -21.7247 -21.1719 -21.1719 -21.1381 -21.1381 -21.1108 -21.1108 -21.0681 -21.0681 -21.0288 -21.0288 -21.0022 -21.0022 -20.9739 -20.9739 -20.9400 -20.9400 -20.9267 -20.9267 -20.8052 -20.8052 -20.6039 -20.6039 -20.5874 -20.5874 9.8165 9.8165 10.0745 10.0745 10.1166 10.1166 10.2179 10.2179 10.2894 10.2894 10.8354 10.8354 11.2377 11.2377 11.3445 11.3445 11.5046 11.5046 11.5809 11.5809 11.7034 11.7034 11.7499 11.7499 13.4929 13.4929 13.5680 13.5680 14.5808 14.5808 14.8714 14.8714 15.2214 15.2214 15.2427 15.2427 15.3190 15.3190 15.3978 15.3978 15.5863 15.5863 15.7367 15.7367 16.0338 16.0338 16.3270 16.3270 16.5620 16.5620 16.6334 16.6334 16.7353 16.7353 16.9279 16.9279 17.1220 17.1220 17.3281 17.3281 17.7317 17.7317 17.8276 17.8276 18.1360 18.1360 18.2244 18.2244 18.4062 18.4062 18.5559 18.5560 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 0.9997 0.9997 0.6820 0.6820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 4415 PWs) bands (ev): -47.4628 -47.4628 -47.4304 -47.4304 -47.4147 -47.4147 -47.3761 -47.3761 -47.3674 -47.3674 -47.3320 -47.3320 -21.9325 -21.9325 -21.8550 -21.8550 -21.8365 -21.8365 -21.8047 -21.8047 -21.7758 -21.7758 -21.7480 -21.7480 -21.1592 -21.1592 -21.0909 -21.0909 -21.0655 -21.0655 -21.0411 -21.0411 -21.0251 -21.0251 -21.0078 -21.0078 -20.9803 -20.9803 -20.9441 -20.9441 -20.9266 -20.9266 -20.8171 -20.8171 -20.7916 -20.7916 -20.5951 -20.5951 9.9828 9.9828 10.0460 10.0460 10.1133 10.1133 10.1956 10.1956 10.6008 10.6008 10.9532 10.9532 11.2314 11.2314 11.3862 11.3862 11.4472 11.4472 11.5588 11.5588 11.6250 11.6250 11.7208 11.7208 13.1399 13.1399 13.2865 13.2865 14.7445 14.7445 15.0282 15.0282 15.2676 15.2676 15.3870 15.3870 15.5207 15.5207 15.5660 15.5660 15.6769 15.6769 15.8587 15.8587 15.9588 15.9588 16.3978 16.3978 16.6134 16.6134 16.7741 16.7741 16.9696 16.9696 17.1177 17.1177 17.2742 17.2742 17.3551 17.3551 17.6352 17.6352 17.8414 17.8414 18.0206 18.0206 18.1034 18.1034 18.1377 18.1377 18.3892 18.3893 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 0.9999 0.9999 0.1107 0.1107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 4416 PWs) bands (ev): -47.4285 -47.4285 -47.4193 -47.4193 -47.4193 -47.4193 -47.3739 -47.3739 -47.3738 -47.3738 -47.3692 -47.3692 -21.8478 -21.8478 -21.8399 -21.8399 -21.8397 -21.8397 -21.8015 -21.8015 -21.7835 -21.7835 -21.7661 -21.7661 -21.0812 -21.0812 -21.0687 -21.0687 -21.0598 -21.0598 -21.0218 -21.0218 -21.0195 -21.0195 -20.9919 -20.9919 -20.9890 -20.9890 -20.9471 -20.9471 -20.9429 -20.9429 -20.8341 -20.8341 -20.7954 -20.7954 -20.7807 -20.7807 10.0538 10.0538 10.0645 10.0645 10.0967 10.0967 10.1145 10.1145 10.9066 10.9066 11.1368 11.1368 11.2264 11.2264 11.3143 11.3143 11.3444 11.3444 11.4902 11.4902 11.5064 11.5064 11.6092 11.6092 13.7132 13.7132 14.0564 14.0564 14.2047 14.2047 14.8841 14.8841 15.1009 15.1009 15.4314 15.4314 15.6649 15.6649 15.7620 15.7620 15.7632 15.7632 15.7990 15.7990 16.0166 16.0166 16.0458 16.0458 16.7008 16.7008 16.8094 16.8094 17.1665 17.1665 17.2560 17.2560 17.3587 17.3587 17.3871 17.3871 17.7475 17.7475 17.7832 17.7832 18.0199 18.0199 18.0454 18.0454 18.2368 18.2368 18.3701 18.3703 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 0.9645 0.9645 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 4387 PWs) bands (ev): -47.4816 -47.4816 -47.4635 -47.4635 -47.4177 -47.4177 -47.3713 -47.3713 -47.3316 -47.3316 -47.3165 -47.3165 -21.9795 -21.9795 -21.9323 -21.9323 -21.8535 -21.8535 -21.8191 -21.8191 -21.7687 -21.7687 -21.7169 -21.7169 -21.1900 -21.1900 -21.1515 -21.1515 -21.1206 -21.1206 -21.0744 -21.0744 -21.0284 -21.0284 -20.9978 -20.9978 -20.9641 -20.9641 -20.9441 -20.9441 -20.9234 -20.9234 -20.8050 -20.8050 -20.5959 -20.5959 -20.5090 -20.5090 9.6320 9.6320 10.0602 10.0602 10.1232 10.1232 10.2663 10.2663 10.2704 10.2704 10.7317 10.7317 11.2361 11.2361 11.3788 11.3788 11.5479 11.5479 11.5907 11.5907 11.7026 11.7026 11.8144 11.8144 13.4251 13.4251 13.6144 13.6144 14.7106 14.7106 14.8866 14.8866 15.0359 15.0359 15.1410 15.1410 15.2469 15.2469 15.4273 15.4273 15.5631 15.5631 15.6974 15.6974 16.0684 16.0684 16.3170 16.3170 16.3858 16.3858 16.6974 16.6974 16.7483 16.7483 16.7887 16.7887 16.8554 16.8554 17.3578 17.3578 17.9504 17.9504 18.0187 18.0187 18.0527 18.0527 18.1769 18.1769 18.3866 18.3866 18.5859 18.5859 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 0.9721 0.9721 0.4520 0.4520 0.0407 0.0407 0.0003 0.0003 0.0000 0.0000 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 16.7457 ev ! total energy = -1043.46144990 Ry Harris-Foulkes estimate = -1043.46144991 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -273.75379372 Ry hartree contribution = 198.83325122 Ry xc contribution = -185.40203707 Ry ewald contribution = -783.13753316 Ry smearing contrib. (-TS) = -0.00133717 Ry convergence has been achieved in 12 iterations Writing output data file V3Au.save init_run : 2.07s CPU 2.23s WALL ( 1 calls) electrons : 65.10s CPU 68.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.52s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 54.77s CPU 55.47s WALL ( 12 calls) sum_band : 7.78s CPU 8.87s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.15s WALL ( 13 calls) newd : 2.38s CPU 3.73s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 275 calls) cegterg : 53.30s CPU 53.94s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.28s WALL ( 132 calls) addusdens : 1.49s CPU 2.55s WALL ( 12 calls) Called by *egterg: h_psi : 25.99s CPU 26.21s WALL ( 736 calls) s_psi : 3.79s CPU 3.84s WALL ( 736 calls) g_psi : 0.04s CPU 0.04s WALL ( 593 calls) cdiaghg : 20.12s CPU 20.35s WALL ( 725 calls) cegterg:over : 1.79s CPU 1.76s WALL ( 593 calls) cegterg:upda : 1.42s CPU 1.52s WALL ( 593 calls) cegterg:last : 0.50s CPU 0.52s WALL ( 136 calls) cdiaghg:chol : 1.23s CPU 1.27s WALL ( 725 calls) cdiaghg:inve : 0.92s CPU 0.95s WALL ( 725 calls) cdiaghg:para : 1.75s CPU 1.76s WALL ( 1450 calls) Called by h_psi: h_psi:vloc : 20.48s CPU 20.70s WALL ( 736 calls) h_psi:vnl : 5.45s CPU 5.43s WALL ( 736 calls) add_vuspsi : 3.09s CPU 3.11s WALL ( 736 calls) General routines calbec : 3.12s CPU 3.11s WALL ( 868 calls) fft : 0.61s CPU 0.61s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 21.38s CPU 21.63s WALL ( 215716 calls) interpolate : 0.11s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 7.46s CPU 7.55s WALL ( 216203 calls) PWSCF : 1m10.13s CPU 1m14.20s WALL This run was terminated on: 13:37:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=