Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:12 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 118 43 12 5852 1286 192 Max 119 44 13 5857 1303 195 Sum 4281 1565 437 210769 46585 6979 bravais-lattice index = 14 lattice parameter (alat) = 9.1236 a.u. unit-cell volume = 759.4484 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 59.0000 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)= 9.123597 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 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 atomic species valence mass pseudopotential Pd 18.00 106.42000 Pd( 1.00) V 13.00 50.94150 V( 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: 210769 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 46585 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 350, 136) NL pseudopotentials 0.73 Mb ( 175, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5855) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 350, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.13 Mb ( 272, 2, 136) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 113.99378, renormalised to 114.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 3.2 total cpu time spent up to now is 14.3 secs total energy = -1391.98008034 Ry Harris-Foulkes estimate = -1392.43750734 Ry estimated scf accuracy < 0.60938371 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 4.5 total cpu time spent up to now is 23.2 secs total energy = -1391.02964362 Ry Harris-Foulkes estimate = -1392.96920261 Ry estimated scf accuracy < 8.62779505 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 4.5 total cpu time spent up to now is 30.9 secs total energy = -1392.23467809 Ry Harris-Foulkes estimate = -1392.39173894 Ry estimated scf accuracy < 0.62412274 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 35.5 secs total energy = -1392.27632136 Ry Harris-Foulkes estimate = -1392.28758550 Ry estimated scf accuracy < 0.06672311 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 2.5 total cpu time spent up to now is 40.1 secs total energy = -1392.27693781 Ry Harris-Foulkes estimate = -1392.28081465 Ry estimated scf accuracy < 0.01360920 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.4 total cpu time spent up to now is 46.8 secs total energy = -1392.28118324 Ry Harris-Foulkes estimate = -1392.28143666 Ry estimated scf accuracy < 0.00259395 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 2.8 total cpu time spent up to now is 51.4 secs total energy = -1392.28106317 Ry Harris-Foulkes estimate = -1392.28132061 Ry estimated scf accuracy < 0.00147046 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.5 total cpu time spent up to now is 55.7 secs total energy = -1392.28111154 Ry Harris-Foulkes estimate = -1392.28115462 Ry estimated scf accuracy < 0.00018221 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 5.3 total cpu time spent up to now is 62.8 secs total energy = -1392.28116082 Ry Harris-Foulkes estimate = -1392.28116469 Ry estimated scf accuracy < 0.00001550 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.5 total cpu time spent up to now is 68.4 secs total energy = -1392.28116368 Ry Harris-Foulkes estimate = -1392.28116373 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 5.1 total cpu time spent up to now is 77.6 secs total energy = -1392.28116388 Ry Harris-Foulkes estimate = -1392.28116389 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 82.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -67.7911 -67.7911 -67.7909 -67.7909 -46.5671 -46.5671 -46.5135 -46.5135 -46.5135 -46.5135 -46.3524 -46.3524 -46.3523 -46.3523 -46.3523 -46.3523 -36.5871 -36.5871 -36.5863 -36.5863 -32.1073 -32.1073 -32.1073 -32.1073 -32.1054 -32.1054 -32.1054 -32.1054 -21.0536 -21.0536 -21.0536 -21.0536 -21.0134 -21.0134 -20.8699 -20.8699 -20.8699 -20.8699 -20.6963 -20.6963 -20.2489 -20.2489 -20.2489 -20.2489 -20.2389 -20.2389 -20.2372 -20.2372 -20.0582 -20.0582 -20.0582 -20.0582 -20.0010 -20.0010 -20.0010 -20.0010 -19.9521 -19.9521 -19.5039 -19.5039 -19.4967 -19.4967 -19.4967 -19.4967 10.3673 10.3673 12.7920 12.7920 12.7920 12.7920 13.2103 13.2103 13.2103 13.2103 13.4619 13.4619 13.6661 13.6661 13.6661 13.6661 14.0936 14.0936 14.0936 14.0936 14.2921 14.2921 14.3361 14.3361 15.2752 15.2752 15.3078 15.3078 15.3078 15.3078 15.9161 15.9161 16.0439 16.0439 16.1314 16.1314 16.1314 16.1314 16.3635 16.3635 16.3635 16.3635 16.3842 16.3842 16.4791 16.4791 16.4949 16.4949 16.4949 16.4949 17.8194 17.8194 17.8194 17.8194 18.0414 18.0414 18.0414 18.0414 18.1124 18.1124 19.0786 19.0786 19.0999 19.0999 19.0999 19.0999 19.6435 19.6435 19.6435 19.6435 20.1621 20.1627 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 1.0000 1.0000 0.0024 0.0024 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5794 PWs) bands (ev): -67.7911 -67.7911 -67.7909 -67.7909 -46.5590 -46.5590 -46.5175 -46.5175 -46.5015 -46.5015 -46.3693 -46.3693 -46.3523 -46.3523 -46.3523 -46.3523 -36.5869 -36.5869 -36.5863 -36.5863 -32.1073 -32.1073 -32.1068 -32.1068 -32.1057 -32.1057 -32.1052 -32.1052 -21.0515 -21.0515 -21.0364 -21.0364 -20.9838 -20.9838 -20.8703 -20.8703 -20.8576 -20.8576 -20.7097 -20.7097 -20.2462 -20.2462 -20.2451 -20.2451 -20.2327 -20.2327 -20.1968 -20.1968 -20.0836 -20.0836 -20.0501 -20.0501 -19.9975 -19.9975 -19.9955 -19.9955 -19.9590 -19.9590 -19.5960 -19.5960 -19.5019 -19.5019 -19.4980 -19.4980 10.6743 10.6743 12.7229 12.7229 12.9347 12.9347 13.1487 13.1487 13.2125 13.2125 13.4339 13.4339 13.5769 13.5769 13.6380 13.6380 13.8991 13.8991 13.9382 13.9382 13.9778 13.9778 14.1514 14.1514 15.4569 15.4569 15.4735 15.4735 15.6428 15.6428 15.7235 15.7235 15.9522 15.9522 16.1122 16.1122 16.1581 16.1581 16.1895 16.1895 16.5059 16.5059 16.6586 16.6586 16.6638 16.6638 16.7041 16.7041 16.7396 16.7396 17.7274 17.7274 17.9372 17.9372 18.0076 18.0076 18.0620 18.0620 18.1082 18.1082 19.1440 19.1440 19.1509 19.1509 19.3195 19.3195 19.4877 19.4877 19.5170 19.5170 20.1496 20.1500 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 1.0000 1.0000 0.6751 0.6751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5802 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5431 -46.5431 -46.5282 -46.5282 -46.4644 -46.4644 -46.4129 -46.4129 -46.3523 -46.3523 -46.3523 -46.3523 -36.5866 -36.5866 -36.5863 -36.5863 -32.1070 -32.1070 -32.1064 -32.1064 -32.1056 -32.1056 -32.1051 -32.1051 -21.0459 -21.0459 -21.0391 -21.0391 -20.9082 -20.9082 -20.8774 -20.8774 -20.8104 -20.8104 -20.7475 -20.7475 -20.2416 -20.2416 -20.2404 -20.2404 -20.1926 -20.1926 -20.1360 -20.1360 -20.0737 -20.0737 -20.0233 -20.0233 -20.0085 -20.0085 -19.9832 -19.9832 -19.9711 -19.9711 -19.8289 -19.8289 -19.5015 -19.5015 -19.4999 -19.4999 11.5114 11.5114 12.4657 12.4657 13.0317 13.0317 13.0722 13.0722 13.1911 13.1911 13.2717 13.2717 13.4113 13.4113 13.4164 13.4164 13.6658 13.6658 13.7367 13.7367 13.8175 13.8175 13.8667 13.8667 15.3601 15.3601 15.3679 15.3679 15.7686 15.7686 15.7752 15.7752 16.0848 16.0848 16.0994 16.0994 16.2102 16.2102 16.2260 16.2260 16.9915 16.9915 17.1525 17.1525 17.1688 17.1688 17.2716 17.2716 17.3192 17.3192 17.6780 17.6780 17.7787 17.7787 17.8525 17.8525 17.8749 17.8749 18.1261 18.1261 19.2622 19.2622 19.2661 19.2661 19.2751 19.2751 19.2833 19.2833 19.3138 19.3138 19.3279 19.3279 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 1.0000 1.0000 0.9874 0.9874 0.0455 0.0455 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 k = 0.0000 0.2000 0.2000 ( 5814 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5508 -46.5508 -46.5123 -46.5123 -46.4986 -46.4986 -46.3710 -46.3710 -46.3677 -46.3677 -46.3523 -46.3523 -36.5868 -36.5868 -36.5863 -36.5863 -32.1070 -32.1070 -32.1065 -32.1065 -32.1057 -32.1057 -32.1052 -32.1052 -21.0444 -21.0444 -20.9998 -20.9998 -20.9770 -20.9770 -20.8655 -20.8655 -20.8524 -20.8524 -20.7218 -20.7218 -20.2492 -20.2492 -20.2280 -20.2280 -20.2077 -20.2077 -20.1856 -20.1856 -20.0872 -20.0872 -20.0604 -20.0604 -19.9970 -19.9970 -19.9923 -19.9923 -19.9623 -19.9623 -19.5998 -19.5998 -19.5930 -19.5930 -19.5001 -19.5001 10.9706 10.9706 12.7788 12.7788 12.9386 12.9386 13.0682 13.0682 13.1651 13.1651 13.4621 13.4621 13.4861 13.4861 13.6285 13.6285 13.6882 13.6882 13.7777 13.7777 13.9950 13.9950 14.1224 14.1224 15.2810 15.2810 15.5266 15.5266 15.6280 15.6280 15.9198 15.9198 15.9791 15.9791 16.0825 16.0825 16.3000 16.3000 16.3324 16.3324 16.5345 16.5345 16.5892 16.5892 16.7491 16.7491 16.8976 16.8976 17.0389 17.0389 17.7657 17.7657 17.8272 17.8272 17.9705 17.9705 18.1119 18.1119 18.3020 18.3020 19.0595 19.0595 19.2589 19.2589 19.3063 19.3063 19.3268 19.3268 19.5510 19.5510 20.0343 20.0343 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 1.0000 1.0000 0.1105 0.1105 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5827 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5371 -46.5371 -46.5167 -46.5167 -46.4651 -46.4651 -46.4134 -46.4134 -46.3692 -46.3692 -46.3523 -46.3523 -36.5865 -36.5865 -36.5863 -36.5863 -32.1067 -32.1067 -32.1063 -32.1063 -32.1055 -32.1055 -32.1050 -32.1050 -21.0431 -21.0431 -20.9900 -20.9900 -20.9041 -20.9041 -20.8701 -20.8701 -20.8148 -20.8148 -20.7569 -20.7569 -20.2458 -20.2458 -20.2062 -20.2062 -20.1783 -20.1783 -20.1282 -20.1282 -20.0742 -20.0742 -20.0441 -20.0441 -20.0078 -20.0078 -19.9869 -19.9869 -19.9646 -19.9646 -19.8284 -19.8284 -19.5968 -19.5968 -19.5009 -19.5009 11.7660 11.7660 12.6051 12.6051 12.9302 12.9302 13.0088 13.0088 13.1116 13.1116 13.2673 13.2673 13.4219 13.4219 13.4518 13.4518 13.6368 13.6368 13.7131 13.7131 13.8088 13.8088 13.9842 13.9842 14.9518 14.9518 15.1499 15.1499 15.9326 15.9326 16.0192 16.0192 16.2040 16.2040 16.2408 16.2408 16.3208 16.3208 16.4246 16.4246 16.6790 16.6790 16.9257 16.9257 17.2446 17.2446 17.4100 17.4100 17.4811 17.4811 17.8003 17.8003 17.8443 17.8443 17.8971 17.8971 17.9184 17.9184 18.4561 18.4561 18.9851 18.9851 19.0656 19.0656 19.0971 19.0971 19.2519 19.2519 19.4498 19.4498 19.6233 19.6233 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 1.0000 1.0000 0.0097 0.0097 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5820 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5329 -46.5329 -46.4830 -46.4830 -46.4599 -46.4599 -46.4199 -46.4199 -46.4071 -46.4071 -46.3522 -46.3522 -36.5863 -36.5863 -36.5862 -36.5862 -32.1064 -32.1064 -32.1062 -32.1062 -32.1050 -32.1050 -32.1048 -32.1048 -21.0432 -21.0432 -20.9112 -20.9112 -20.8829 -20.8829 -20.8517 -20.8517 -20.8222 -20.8222 -20.7836 -20.7836 -20.2437 -20.2437 -20.1551 -20.1551 -20.1240 -20.1240 -20.0855 -20.0855 -20.0798 -20.0798 -20.0577 -20.0577 -20.0186 -20.0186 -19.9855 -19.9855 -19.9579 -19.9579 -19.8369 -19.8369 -19.8169 -19.8169 -19.5014 -19.5014 12.3454 12.3454 12.6690 12.6690 12.7383 12.7383 13.0724 13.0724 13.1833 13.1833 13.2407 13.2407 13.4577 13.4577 13.5159 13.5159 13.5955 13.5955 13.7688 13.7688 13.9238 13.9238 14.0560 14.0560 14.1294 14.1294 14.5317 14.5317 16.2514 16.2514 16.2832 16.2832 16.3141 16.3141 16.3816 16.3816 16.5925 16.5925 16.6694 16.6694 16.7339 16.7339 16.8249 16.8249 17.1674 17.1674 17.6857 17.6857 17.7494 17.7494 17.7767 17.7767 17.8367 17.8367 17.9555 17.9555 18.5361 18.5361 18.7324 18.7324 18.8577 18.8577 18.9427 18.9427 19.0164 19.0164 19.0510 19.0510 19.2155 19.2155 19.2965 19.2965 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 0.9779 0.9779 0.2919 0.2919 0.0523 0.0523 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5815 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5411 -46.5411 -46.5021 -46.5021 -46.5020 -46.5020 -46.3707 -46.3707 -46.3707 -46.3707 -46.3668 -46.3668 -36.5866 -36.5866 -36.5862 -36.5862 -32.1065 -32.1065 -32.1064 -32.1064 -32.1055 -32.1055 -32.1054 -32.1054 -20.9994 -20.9994 -20.9963 -20.9963 -20.9734 -20.9734 -20.8615 -20.8615 -20.8477 -20.8477 -20.7331 -20.7331 -20.2398 -20.2398 -20.2059 -20.2059 -20.1997 -20.1997 -20.1764 -20.1764 -20.0868 -20.0868 -20.0679 -20.0679 -20.0075 -20.0075 -19.9823 -19.9823 -19.9667 -19.9667 -19.6066 -19.6066 -19.5978 -19.5978 -19.5852 -19.5852 11.2548 11.2548 12.8675 12.8675 12.9124 12.9124 13.0272 13.0272 13.0838 13.0838 13.3525 13.3525 13.5066 13.5066 13.5104 13.5104 13.6938 13.6938 13.8712 13.8712 13.8736 13.8736 13.9640 13.9640 15.4366 15.4366 15.5477 15.5477 15.5560 15.5560 16.0665 16.0665 16.0966 16.0966 16.1485 16.1485 16.2781 16.2781 16.3410 16.3410 16.3942 16.3942 16.8100 16.8100 16.8205 16.8205 16.8394 16.8394 17.3752 17.3752 17.8059 17.8059 17.8318 17.8318 18.0268 18.0268 18.2138 18.2138 18.2401 18.2401 19.0313 19.0313 19.0410 19.0410 19.1925 19.1925 19.5275 19.5275 19.5295 19.5295 19.9291 19.9292 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 1.0000 1.0000 0.0064 0.0064 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5816 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5246 -46.5246 -46.5113 -46.5113 -46.4660 -46.4660 -46.4139 -46.4139 -46.3699 -46.3699 -46.3688 -46.3688 -36.5864 -36.5864 -36.5862 -36.5862 -32.1063 -32.1063 -32.1060 -32.1060 -32.1055 -32.1055 -32.1051 -32.1051 -20.9938 -20.9938 -20.9864 -20.9864 -20.9003 -20.9003 -20.8649 -20.8649 -20.8176 -20.8176 -20.7655 -20.7655 -20.2284 -20.2284 -20.1911 -20.1911 -20.1677 -20.1677 -20.1213 -20.1213 -20.0747 -20.0747 -20.0490 -20.0490 -20.0188 -20.0188 -19.9822 -19.9822 -19.9680 -19.9680 -19.8285 -19.8285 -19.6052 -19.6052 -19.5878 -19.5878 12.0022 12.0022 12.7141 12.7141 12.9082 12.9082 12.9668 12.9668 13.0851 13.0851 13.1459 13.1459 13.4060 13.4060 13.4998 13.4998 13.6181 13.6181 13.6846 13.6846 13.8305 13.8305 13.9455 13.9455 15.0469 15.0469 15.1167 15.1167 15.9567 15.9567 16.1170 16.1170 16.2828 16.2828 16.2926 16.2926 16.3670 16.3670 16.4987 16.4987 16.7123 16.7123 16.8271 16.8271 17.2208 17.2208 17.3900 17.3900 17.6605 17.6605 17.7544 17.7544 17.8753 17.8753 18.0253 18.0253 18.1882 18.1882 18.4154 18.4154 18.7783 18.7783 18.8681 18.8681 19.1904 19.1904 19.2968 19.2968 19.4605 19.4605 19.6059 19.6059 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 0.9965 0.9965 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5816 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5162 -46.5162 -46.4801 -46.4801 -46.4618 -46.4618 -46.4191 -46.4191 -46.4089 -46.4089 -46.3696 -46.3696 -36.5861 -36.5861 -36.5861 -36.5861 -32.1060 -32.1060 -32.1058 -32.1058 -32.1051 -32.1051 -32.1050 -32.1050 -20.9899 -20.9899 -20.9050 -20.9050 -20.8841 -20.8841 -20.8525 -20.8525 -20.8221 -20.8221 -20.7903 -20.7903 -20.2139 -20.2139 -20.1468 -20.1468 -20.1189 -20.1189 -20.0883 -20.0883 -20.0724 -20.0724 -20.0535 -20.0535 -20.0257 -20.0257 -19.9863 -19.9863 -19.9674 -19.9674 -19.8413 -19.8413 -19.8137 -19.8137 -19.5961 -19.5961 12.5098 12.5098 12.7453 12.7453 12.7709 12.7709 13.0237 13.0237 13.0779 13.0779 13.1699 13.1699 13.4198 13.4198 13.4967 13.4967 13.5637 13.5637 13.6387 13.6387 13.9028 13.9028 13.9476 13.9476 14.6615 14.6615 14.9391 14.9391 16.1311 16.1311 16.2909 16.2909 16.3405 16.3405 16.4580 16.4580 16.5480 16.5480 16.6810 16.6810 16.7392 16.7392 16.9358 16.9358 17.1426 17.1426 17.5469 17.5469 17.6963 17.6963 17.8299 17.8299 18.0600 18.0600 18.1527 18.1527 18.4320 18.4320 18.4780 18.4780 18.6878 18.6878 18.9306 18.9306 19.0810 19.0810 19.1467 19.1467 19.2196 19.2196 19.4551 19.4551 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 0.9533 0.9533 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5824 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.4780 -46.4780 -46.4674 -46.4674 -46.4673 -46.4673 -46.4166 -46.4166 -46.4166 -46.4166 -46.4111 -46.4111 -36.5860 -36.5860 -36.5859 -36.5859 -32.1053 -32.1053 -32.1053 -32.1053 -32.1052 -32.1052 -32.1051 -32.1051 -20.8963 -20.8963 -20.8878 -20.8878 -20.8876 -20.8876 -20.8498 -20.8498 -20.8279 -20.8279 -20.8094 -20.8094 -20.1350 -20.1350 -20.1211 -20.1211 -20.1110 -20.1110 -20.0663 -20.0663 -20.0663 -20.0663 -20.0380 -20.0380 -20.0354 -20.0354 -19.9896 -19.9896 -19.9845 -19.9845 -19.8592 -19.8592 -19.8184 -19.8184 -19.8020 -19.8020 12.7767 12.7767 12.8000 12.8000 12.8448 12.8448 12.9227 12.9227 12.9503 12.9503 13.1213 13.1213 13.4264 13.4264 13.4381 13.4381 13.5040 13.5040 13.5618 13.5618 14.0081 14.0081 14.0415 14.0415 15.2900 15.2900 15.5932 15.5932 15.6153 15.6153 16.2698 16.2698 16.3009 16.3009 16.6324 16.6324 16.7740 16.7740 16.7922 16.7922 16.8254 16.8254 16.8264 16.8264 17.0687 17.0687 17.0716 17.0716 17.7979 17.7979 17.8521 17.8521 18.2598 18.2598 18.4021 18.4021 18.4710 18.4710 18.4889 18.4889 18.8292 18.8292 18.8410 18.8410 19.1080 19.1080 19.1219 19.1219 19.2658 19.2658 19.4172 19.4172 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 0.0115 0.0115 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 5827 PWs) bands (ev): -67.7911 -67.7911 -67.7910 -67.7910 -46.5371 -46.5371 -46.5167 -46.5167 -46.4651 -46.4651 -46.4134 -46.4134 -46.3692 -46.3692 -46.3523 -46.3523 -36.5865 -36.5865 -36.5863 -36.5863 -32.1067 -32.1067 -32.1063 -32.1063 -32.1055 -32.1055 -32.1050 -32.1050 -21.0431 -21.0431 -20.9900 -20.9900 -20.9041 -20.9041 -20.8701 -20.8701 -20.8148 -20.8148 -20.7569 -20.7569 -20.2458 -20.2458 -20.2062 -20.2062 -20.1783 -20.1783 -20.1282 -20.1282 -20.0742 -20.0742 -20.0441 -20.0441 -20.0078 -20.0078 -19.9869 -19.9869 -19.9646 -19.9646 -19.8284 -19.8284 -19.5968 -19.5968 -19.5009 -19.5009 11.7660 11.7660 12.6051 12.6051 12.9302 12.9302 13.0088 13.0088 13.1116 13.1116 13.2673 13.2673 13.4219 13.4219 13.4518 13.4518 13.6368 13.6368 13.7131 13.7131 13.8088 13.8088 13.9842 13.9842 14.9518 14.9518 15.1498 15.1498 15.9326 15.9326 16.0192 16.0192 16.2040 16.2040 16.2408 16.2408 16.3208 16.3208 16.4246 16.4246 16.6789 16.6789 16.9257 16.9257 17.2446 17.2446 17.4100 17.4100 17.4811 17.4811 17.8003 17.8003 17.8443 17.8443 17.8971 17.8971 17.9184 17.9184 18.4561 18.4561 18.9851 18.9851 19.0656 19.0656 19.0971 19.0971 19.2519 19.2519 19.4498 19.4498 19.6233 19.6233 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 1.0000 1.0000 0.0097 0.0097 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.7373 ev ! total energy = -1392.28116388 Ry Harris-Foulkes estimate = -1392.28116389 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -457.74497434 Ry hartree contribution = 287.19860962 Ry xc contribution = -183.49946637 Ry ewald contribution = -1038.23467725 Ry smearing contrib. (-TS) = -0.00065554 Ry convergence has been achieved in 12 iterations Writing output data file V3Pd.save init_run : 1.95s CPU 2.20s WALL ( 1 calls) electrons : 74.47s CPU 77.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.51s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.74s CPU 63.58s WALL ( 13 calls) sum_band : 9.29s CPU 10.62s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 2.27s CPU 3.62s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 297 calls) cegterg : 59.93s CPU 60.68s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.38s WALL ( 143 calls) addusdens : 1.33s CPU 2.61s WALL ( 13 calls) Called by *egterg: h_psi : 30.75s CPU 31.18s WALL ( 641 calls) s_psi : 4.63s CPU 4.61s WALL ( 641 calls) g_psi : 0.08s CPU 0.07s WALL ( 487 calls) cdiaghg : 18.93s CPU 19.25s WALL ( 619 calls) cegterg:over : 2.42s CPU 2.46s WALL ( 487 calls) cegterg:upda : 2.01s CPU 1.99s WALL ( 487 calls) cegterg:last : 0.75s CPU 0.76s WALL ( 143 calls) cdiaghg:chol : 1.18s CPU 1.21s WALL ( 619 calls) cdiaghg:inve : 0.90s CPU 0.93s WALL ( 619 calls) cdiaghg:para : 1.69s CPU 1.66s WALL ( 1238 calls) Called by h_psi: h_psi:vloc : 24.02s CPU 24.38s WALL ( 641 calls) h_psi:vnl : 6.64s CPU 6.71s WALL ( 641 calls) add_vuspsi : 3.64s CPU 3.72s WALL ( 641 calls) General routines calbec : 4.15s CPU 4.12s WALL ( 784 calls) fft : 0.32s CPU 0.32s WALL ( 397 calls) ffts : 0.02s CPU 0.03s WALL ( 104 calls) fftw : 25.58s CPU 26.01s WALL ( 244436 calls) interpolate : 0.11s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 8.59s CPU 9.01s WALL ( 244937 calls) PWSCF : 1m19.73s CPU 1m25.37s WALL This run was terminated on: 21: 7:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=