Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:18: 2 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 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 18 18 5 1630 1602 249 Max 19 19 6 1657 1629 260 Sum 673 661 199 59065 58031 9173 bravais-lattice index = 14 lattice parameter (alat) = 5.4802 a.u. unit-cell volume = 599.6295 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 5.480205 celldm(2)= 1.000000 celldm(3)= 4.206897 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 4.206897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.237705 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0792350), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0792350), wk = 0.0200000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0792350), wk = 0.0200000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0792350), wk = 0.0200000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0792350), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0792350), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0792350), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0792350), wk = 0.0400000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0792350), wk = 0.0400000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0792350), wk = 0.0400000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0792350), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0792350), wk = 0.0400000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0792350), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0792350), wk = 0.0400000 k( 29) = ( 0.0000000 0.1154701 -0.0792350), wk = 0.0200000 k( 30) = ( 0.0000000 0.2309401 -0.0792350), wk = 0.0200000 k( 31) = ( 0.0000000 0.3464102 -0.0792350), wk = 0.0200000 k( 32) = ( 0.0000000 0.4618802 -0.0792350), wk = 0.0200000 k( 33) = ( -0.1000000 0.2886751 -0.0792350), wk = 0.0400000 k( 34) = ( -0.1000000 0.4041452 -0.0792350), wk = 0.0400000 k( 35) = ( -0.1000000 0.5196152 -0.0792350), wk = 0.0400000 k( 36) = ( -0.2000000 0.4618802 -0.0792350), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0200000 k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0400000 k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0400000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0400000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0400000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 k( 29) = ( 0.0000000 0.1000000 -0.3333333), wk = 0.0200000 k( 30) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0200000 k( 31) = ( 0.0000000 0.3000000 -0.3333333), wk = 0.0200000 k( 32) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0200000 k( 33) = ( -0.1000000 0.3000000 -0.3333333), wk = 0.0400000 k( 34) = ( -0.1000000 0.4000000 -0.3333333), wk = 0.0400000 k( 35) = ( -0.1000000 0.5000000 -0.3333333), wk = 0.0400000 k( 36) = ( -0.2000000 0.5000000 -0.3333333), wk = 0.0400000 Dense grid: 59065 G-vectors FFT dimensions: ( 32, 32, 135) Smooth grid: 58031 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 440, 96) NL pseudopotentials 0.64 Mb ( 220, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1643) G-vector shells 0.01 Mb ( 783) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 440, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99862, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 15.3 secs total energy = -857.97993593 Ry Harris-Foulkes estimate = -859.73277078 Ry estimated scf accuracy < 2.22205229 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.1 total cpu time spent up to now is 26.3 secs total energy = -857.29282255 Ry Harris-Foulkes estimate = -860.97097470 Ry estimated scf accuracy < 11.18752600 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.2 total cpu time spent up to now is 36.1 secs total energy = -858.33385295 Ry Harris-Foulkes estimate = -861.65029642 Ry estimated scf accuracy < 18.54712591 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 2.6 total cpu time spent up to now is 44.1 secs total energy = -859.16988315 Ry Harris-Foulkes estimate = -859.22444575 Ry estimated scf accuracy < 0.18601338 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 3.7 total cpu time spent up to now is 55.3 secs total energy = -859.15489373 Ry Harris-Foulkes estimate = -859.33929926 Ry estimated scf accuracy < 4.16712585 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 3.7 total cpu time spent up to now is 63.4 secs total energy = -859.19043962 Ry Harris-Foulkes estimate = -859.28226562 Ry estimated scf accuracy < 1.51904376 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 1.1 total cpu time spent up to now is 69.9 secs total energy = -859.22538176 Ry Harris-Foulkes estimate = -859.25163894 Ry estimated scf accuracy < 0.19327520 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 76.3 secs total energy = -859.23420814 Ry Harris-Foulkes estimate = -859.24831307 Ry estimated scf accuracy < 0.27693123 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.8 secs total energy = -859.24167849 Ry Harris-Foulkes estimate = -859.24308430 Ry estimated scf accuracy < 0.01010302 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 1.6 total cpu time spent up to now is 89.6 secs total energy = -859.24261788 Ry Harris-Foulkes estimate = -859.24346132 Ry estimated scf accuracy < 0.03227525 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 96.0 secs total energy = -859.24291580 Ry Harris-Foulkes estimate = -859.24303791 Ry estimated scf accuracy < 0.00321246 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 2.7 total cpu time spent up to now is 103.5 secs total energy = -859.24303434 Ry Harris-Foulkes estimate = -859.24304776 Ry estimated scf accuracy < 0.00008924 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.1 total cpu time spent up to now is 112.8 secs total energy = -859.24305388 Ry Harris-Foulkes estimate = -859.24305765 Ry estimated scf accuracy < 0.00001651 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 1.4 total cpu time spent up to now is 119.5 secs total energy = -859.24305204 Ry Harris-Foulkes estimate = -859.24305454 Ry estimated scf accuracy < 0.00000558 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 129.8 secs total energy = -859.24305355 Ry Harris-Foulkes estimate = -859.24305526 Ry estimated scf accuracy < 0.00000742 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 1.1 total cpu time spent up to now is 136.3 secs total energy = -859.24305390 Ry Harris-Foulkes estimate = -859.24305402 Ry estimated scf accuracy < 0.00000492 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 142.7 secs total energy = -859.24305390 Ry Harris-Foulkes estimate = -859.24305412 Ry estimated scf accuracy < 0.00000181 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.2 total cpu time spent up to now is 151.8 secs total energy = -859.24305421 Ry Harris-Foulkes estimate = -859.24305424 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.7 total cpu time spent up to now is 159.1 secs total energy = -859.24305420 Ry Harris-Foulkes estimate = -859.24305423 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.3 total cpu time spent up to now is 165.7 secs total energy = -859.24305420 Ry Harris-Foulkes estimate = -859.24305421 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 175.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7283 PWs) bands (ev): -79.0995 -79.0995 -79.0992 -79.0992 -44.7798 -44.7798 -44.7797 -44.7797 -43.1326 -43.1326 -43.1326 -43.1326 -42.8874 -42.8874 -42.8873 -42.8873 -9.1702 -9.1702 -9.1270 -9.1270 -7.3354 -7.3354 -7.2597 -7.2597 2.6714 2.6714 2.9039 2.9039 2.9104 2.9104 2.9927 2.9927 3.0765 3.0765 3.1135 3.1135 6.5383 6.5383 6.5560 6.5560 6.5625 6.5625 6.6305 6.6305 6.6318 6.6318 7.7254 7.7254 8.6609 8.6609 8.6967 8.6967 8.7234 8.7234 8.7742 8.7742 8.8378 8.8378 9.1211 9.1211 9.2875 9.2875 9.3794 9.3794 11.5011 11.5011 11.5091 11.5091 11.6578 11.6578 11.6588 11.6588 11.7153 11.7153 11.7736 11.7736 12.1334 12.1334 12.2190 12.2190 13.0467 13.0467 13.1517 13.1517 13.4058 13.4058 13.4730 13.4730 13.9273 13.9273 14.7796 14.7796 16.6066 16.6066 18.4311 18.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 0.0792 ( 7254 PWs) bands (ev): -79.0990 -79.0990 -79.0987 -79.0987 -44.7796 -44.7796 -44.7796 -44.7796 -43.1325 -43.1325 -43.1324 -43.1324 -42.8873 -42.8873 -42.8873 -42.8873 -9.1597 -9.1597 -9.1381 -9.1381 -7.3163 -7.3163 -7.2784 -7.2784 2.7493 2.7493 2.9055 2.9055 2.9088 2.9088 2.9140 2.9140 3.0802 3.0802 3.0936 3.0936 6.5557 6.5557 6.5560 6.5560 6.6309 6.6309 6.6315 6.6315 6.7805 6.7805 7.3292 7.3292 8.6879 8.6879 8.7442 8.7442 8.7507 8.7507 8.8079 8.8079 8.9862 8.9862 9.1605 9.1605 9.2308 9.2308 9.2995 9.2995 11.5050 11.5050 11.5085 11.5085 11.6582 11.6582 11.6588 11.6588 11.8089 11.8089 11.8675 11.8675 12.0121 12.0121 12.0821 12.0821 13.1634 13.1634 13.2519 13.2519 13.3363 13.3363 13.4090 13.4090 14.0662 14.0662 14.4621 14.4621 17.1034 17.1034 17.9581 17.9581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 7255 PWs) bands (ev): -79.0985 -79.0985 -79.0982 -79.0982 -44.7810 -44.7810 -44.7808 -44.7808 -43.1336 -43.1336 -43.1335 -43.1335 -42.8905 -42.8905 -42.8905 -42.8905 -9.0479 -9.0479 -9.0043 -9.0043 -7.3845 -7.3845 -7.3124 -7.3124 2.8237 2.8237 2.9286 2.9286 2.9437 2.9437 3.1134 3.1134 3.1579 3.1579 3.2326 3.2326 6.2616 6.2616 6.2683 6.2683 6.4015 6.4015 6.4088 6.4088 6.8775 6.8775 7.9717 7.9717 8.3206 8.3206 8.3810 8.3810 8.8032 8.8032 8.8843 8.8843 8.9725 8.9725 9.3879 9.3879 9.4907 9.4907 9.5296 9.5296 11.4694 11.4694 11.4904 11.4904 11.5452 11.5452 11.6911 11.6911 11.6988 11.6988 11.7308 11.7308 12.0861 12.0861 12.1861 12.1861 12.6972 12.6972 13.0179 13.0179 13.1633 13.1633 13.3709 13.3709 14.0706 14.0706 14.8713 14.8713 17.1031 17.1031 18.8516 18.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0792 ( 7244 PWs) bands (ev): -79.0983 -79.0983 -79.0980 -79.0980 -44.7809 -44.7809 -44.7808 -44.7808 -43.1335 -43.1335 -43.1335 -43.1335 -42.8904 -42.8904 -42.8904 -42.8904 -9.0373 -9.0373 -9.0155 -9.0155 -7.3662 -7.3662 -7.3302 -7.3302 2.8659 2.8659 2.9108 2.9108 2.9799 2.9799 3.0756 3.0756 3.1636 3.1636 3.1916 3.1916 6.2633 6.2633 6.2665 6.2665 6.4032 6.4032 6.4067 6.4067 7.0908 7.0908 7.5944 7.5944 8.3486 8.3486 8.3715 8.3715 8.8819 8.8819 8.9397 8.9397 9.1006 9.1006 9.3714 9.3714 9.4412 9.4412 9.4902 9.4902 11.4843 11.4843 11.4899 11.4899 11.6448 11.6448 11.6981 11.6981 11.7030 11.7030 11.8148 11.8148 11.9132 11.9132 12.0368 12.0368 12.8633 12.8633 13.0777 13.0777 13.1316 13.1316 13.3017 13.3017 14.2190 14.2190 14.6008 14.6008 17.5370 17.5370 18.3532 18.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7223 PWs) bands (ev): -79.0965 -79.0965 -79.0963 -79.0963 -44.7842 -44.7842 -44.7841 -44.7841 -43.1363 -43.1363 -43.1363 -43.1363 -42.8985 -42.8985 -42.8985 -42.8985 -8.7190 -8.7190 -8.6746 -8.6746 -7.5078 -7.5078 -7.4441 -7.4441 2.8835 2.8835 2.9951 2.9951 3.3420 3.3420 3.4152 3.4152 3.4599 3.4599 3.6956 3.6956 5.4319 5.4319 5.4379 5.4379 6.0831 6.0831 6.0961 6.0961 7.5348 7.5348 7.9438 7.9438 8.0393 8.0393 8.4174 8.4174 8.9408 8.9408 9.0682 9.0682 9.1603 9.1603 9.4604 9.4604 9.6920 9.6920 10.0341 10.0341 11.0077 11.0077 11.3587 11.3587 11.4228 11.4228 11.6365 11.6365 11.8729 11.8729 11.9179 11.9179 11.9449 11.9449 11.9605 11.9605 12.1374 12.1374 12.7113 12.7113 12.8502 12.8502 13.2346 13.2346 14.3453 14.3453 15.0503 15.0503 18.3215 18.3215 19.7663 19.7663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0792 ( 7212 PWs) bands (ev): -79.0964 -79.0964 -79.0961 -79.0961 -44.7842 -44.7842 -44.7841 -44.7841 -43.1363 -43.1363 -43.1362 -43.1362 -42.8985 -42.8985 -42.8985 -42.8985 -8.7083 -8.7083 -8.6861 -8.6861 -7.4915 -7.4915 -7.4597 -7.4597 2.9047 2.9047 2.9579 2.9579 3.3840 3.3840 3.4102 3.4102 3.5012 3.5012 3.6267 3.6267 5.4331 5.4331 5.4361 5.4361 6.0863 6.0863 6.0928 6.0928 7.6794 7.6794 7.9098 7.9098 8.0466 8.0466 8.1824 8.1824 9.0525 9.0525 9.1100 9.1100 9.1951 9.1951 9.3828 9.3828 9.7721 9.7721 9.9377 9.9377 11.1398 11.1398 11.3287 11.3287 11.4373 11.4373 11.5714 11.5714 11.7371 11.7371 11.8965 11.8965 11.9299 11.9299 11.9953 11.9953 12.3066 12.3066 12.5945 12.5945 12.9787 12.9787 13.1614 13.1614 14.5078 14.5078 14.8550 14.8550 18.6252 18.6252 19.2896 19.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8957 0.8957 0.0000 0.0000 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 0.3464-0.0000 ( 7238 PWs) bands (ev): -79.0951 -79.0951 -79.0947 -79.0947 -44.7886 -44.7886 -44.7885 -44.7885 -43.1400 -43.1400 -43.1399 -43.1399 -42.9086 -42.9086 -42.9086 -42.9086 -8.3123 -8.3123 -8.2670 -8.2670 -7.6268 -7.6268 -7.5713 -7.5713 2.9184 2.9184 3.0442 3.0442 3.6921 3.6921 3.7033 3.7033 4.1033 4.1033 4.3252 4.3252 4.6181 4.6181 4.7003 4.7003 6.0837 6.0837 6.1007 6.1007 7.6729 7.6729 7.7964 7.7964 7.8668 7.8668 8.2966 8.2966 8.8005 8.8005 8.8646 8.8646 8.9903 8.9903 9.1402 9.1402 10.2719 10.2719 10.4600 10.4600 10.8914 10.8914 11.1605 11.1605 11.5645 11.5645 11.6383 11.6383 11.6577 11.6577 11.7676 11.7676 12.0592 12.0592 12.2266 12.2266 12.2335 12.2335 12.4129 12.4129 12.8049 12.8049 13.1991 13.1991 14.5413 14.5413 15.2317 15.2317 19.7207 19.7207 20.7834 20.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.0035 0.0035 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 0.3464 0.0792 ( 7246 PWs) bands (ev): -79.0952 -79.0952 -79.0948 -79.0948 -44.7886 -44.7886 -44.7885 -44.7885 -43.1400 -43.1400 -43.1399 -43.1399 -42.9087 -42.9087 -42.9086 -42.9086 -8.3016 -8.3016 -8.2790 -8.2790 -7.6123 -7.6123 -7.5846 -7.5846 2.9464 2.9464 3.0088 3.0088 3.6947 3.6947 3.7002 3.7002 4.1641 4.1641 4.2748 4.2748 4.6358 4.6358 4.6761 4.6761 6.0880 6.0880 6.0964 6.0964 7.6918 7.6918 7.7392 7.7392 7.9900 7.9900 8.1862 8.1862 8.8439 8.8439 8.8771 8.8771 9.0045 9.0045 9.0900 9.0900 10.3246 10.3246 10.4183 10.4183 10.9352 10.9352 11.0597 11.0597 11.6305 11.6305 11.6470 11.6470 11.6902 11.6902 11.9014 11.9014 11.9393 11.9393 12.2141 12.2141 12.2332 12.2332 12.2652 12.2652 12.9351 12.9351 13.1228 13.1228 14.7298 14.7298 15.0702 15.0702 19.8945 19.8945 20.3365 20.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9945 0.9945 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 ( 7254 PWs) bands (ev): -79.0939 -79.0939 -79.0936 -79.0936 -44.7922 -44.7922 -44.7921 -44.7921 -43.1430 -43.1430 -43.1429 -43.1429 -42.9167 -42.9167 -42.9166 -42.9166 -8.0848 -8.0848 -8.0401 -8.0401 -7.5864 -7.5864 -7.5347 -7.5347 2.7205 2.7205 2.7852 2.7852 3.7792 3.7792 3.7907 3.7907 4.3745 4.3745 4.4989 4.4989 4.9677 4.9677 5.2230 5.2230 6.5901 6.5901 6.6135 6.6135 7.2548 7.2548 7.4482 7.4482 7.5065 7.5065 7.7538 7.7538 8.2534 8.2534 8.3050 8.3050 8.6267 8.6267 8.7480 8.7480 10.4939 10.4939 10.5105 10.5105 11.1891 11.1891 11.2543 11.2543 11.4265 11.4265 11.5771 11.5771 11.9990 11.9990 12.2743 12.2743 12.3915 12.3915 12.4835 12.4835 12.5036 12.5036 12.6026 12.6026 12.8812 12.8812 13.2691 13.2691 14.7331 14.7331 15.3045 15.3045 19.5895 19.5895 20.2808 20.2808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0792 ( 7251 PWs) bands (ev): -79.0937 -79.0937 -79.0937 -79.0937 -44.7921 -44.7921 -44.7921 -44.7921 -43.1430 -43.1430 -43.1429 -43.1429 -42.9167 -42.9167 -42.9167 -42.9167 -8.0744 -8.0744 -8.0522 -8.0522 -7.5726 -7.5726 -7.5468 -7.5468 2.7364 2.7364 2.7688 2.7688 3.7820 3.7820 3.7878 3.7878 4.3969 4.3969 4.4563 4.4563 5.0431 5.0431 5.1678 5.1678 6.5960 6.5960 6.6077 6.6077 7.2856 7.2856 7.3649 7.3649 7.6010 7.6010 7.7071 7.7071 8.2670 8.2670 8.2931 8.2931 8.6549 8.6549 8.7154 8.7154 10.5002 10.5002 10.5094 10.5094 11.1741 11.1741 11.2096 11.2096 11.6158 11.6158 11.6864 11.6864 11.8600 11.8600 12.0275 12.0275 12.4642 12.4642 12.4814 12.4814 12.5284 12.5284 12.5807 12.5807 13.0043 13.0043 13.1913 13.1913 14.8916 14.8916 15.1746 15.1746 19.6908 19.6908 19.9774 19.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7258 PWs) bands (ev): -79.0934 -79.0934 -79.0932 -79.0932 -44.7935 -44.7935 -44.7934 -44.7934 -43.1442 -43.1442 -43.1441 -43.1441 -42.9197 -42.9197 -42.9197 -42.9197 -8.0648 -8.0648 -8.0211 -8.0211 -7.4938 -7.4938 -7.4422 -7.4422 2.5357 2.5357 2.5762 2.5762 3.7739 3.7739 3.7864 3.7864 4.5931 4.5931 4.7995 4.7995 5.3018 5.3018 5.4662 5.4662 7.0447 7.0447 7.0974 7.0974 7.2056 7.2056 7.3793 7.3793 7.4110 7.4110 7.4455 7.4455 7.4996 7.4996 7.5626 7.5626 8.5072 8.5072 8.5657 8.5657 10.4686 10.4686 10.4885 10.4885 11.2503 11.2503 11.3540 11.3540 11.3995 11.3995 11.5696 11.5696 11.9738 11.9738 12.2945 12.2945 12.5986 12.5986 12.6016 12.6016 12.7920 12.7920 12.9280 12.9280 13.2920 13.2920 13.4018 13.4018 15.0670 15.0670 15.0700 15.0700 18.6106 18.6106 19.1986 19.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9542 0.9542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0792 ( 7244 PWs) bands (ev): -79.0934 -79.0934 -79.0927 -79.0927 -44.7935 -44.7935 -44.7933 -44.7933 -43.1442 -43.1442 -43.1440 -43.1440 -42.9197 -42.9197 -42.9196 -42.9196 -8.0545 -8.0545 -8.0327 -8.0327 -7.4801 -7.4801 -7.4544 -7.4544 2.5460 2.5460 2.5662 2.5662 3.7770 3.7770 3.7833 3.7833 4.6324 4.6324 4.7315 4.7315 5.3612 5.3612 5.4391 5.4391 7.0699 7.0699 7.0929 7.0929 7.2448 7.2448 7.3480 7.3480 7.4133 7.4133 7.4330 7.4330 7.4896 7.4896 7.5308 7.5308 8.5287 8.5287 8.5567 8.5567 10.4737 10.4737 10.4832 10.4832 11.2867 11.2867 11.3416 11.3416 11.5412 11.5412 11.6586 11.6586 11.8416 11.8416 11.9701 11.9701 12.6010 12.6010 12.6018 12.6018 13.0133 13.0133 13.0821 13.0821 13.2139 13.2139 13.3180 13.3180 15.0681 15.0681 15.0696 15.0696 18.7183 18.7183 18.9979 18.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 7234 PWs) bands (ev): -79.0972 -79.0972 -79.0968 -79.0968 -44.7832 -44.7832 -44.7831 -44.7831 -43.1355 -43.1355 -43.1354 -43.1354 -42.8961 -42.8961 -42.8961 -42.8961 -8.8213 -8.8213 -8.7771 -8.7771 -7.4715 -7.4715 -7.4054 -7.4054 2.9235 2.9235 2.9990 2.9990 3.1220 3.1220 3.2927 3.2927 3.3823 3.3823 3.5435 3.5435 5.8711 5.8711 5.8747 5.8747 5.9616 5.9616 5.9654 5.9654 7.3690 7.3690 8.0170 8.0170 8.1019 8.1019 8.3100 8.3100 8.9133 8.9133 9.0702 9.0702 9.1210 9.1210 9.4892 9.4892 9.6653 9.6653 9.8679 9.8679 11.2099 11.2099 11.3990 11.3990 11.4127 11.4127 11.5937 11.5937 11.8373 11.8373 11.8678 11.8678 11.9970 11.9970 12.1369 12.1369 12.2382 12.2382 12.7481 12.7481 12.8673 12.8673 13.2012 13.2012 14.3135 14.3135 14.9931 14.9931 17.9698 17.9698 19.5068 19.5068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 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 = 0.1000 0.1732 0.0792 ( 7244 PWs) bands (ev): -79.0972 -79.0972 -79.0971 -79.0971 -44.7832 -44.7832 -44.7832 -44.7832 -43.1355 -43.1355 -43.1354 -43.1354 -42.8961 -42.8961 -42.8961 -42.8961 -8.8106 -8.8106 -8.7885 -8.7885 -7.4546 -7.4546 -7.4216 -7.4216 2.9304 2.9304 2.9658 2.9658 3.1918 3.1918 3.2799 3.2799 3.4013 3.4013 3.4858 3.4858 5.8719 5.8719 5.8740 5.8740 5.9620 5.9620 5.9641 5.9641 7.5412 7.5412 7.9166 7.9166 8.0911 8.0911 8.1187 8.1187 9.0342 9.0342 9.0941 9.0941 9.1990 9.1990 9.4165 9.4165 9.6999 9.6999 9.8008 9.8008 11.3365 11.3365 11.3982 11.3982 11.4187 11.4187 11.6406 11.6406 11.7352 11.7352 11.8631 11.8631 11.8781 11.8781 11.9678 11.9678 12.5029 12.5029 12.7616 12.7616 12.9068 12.9068 13.1165 13.1165 14.4582 14.4582 14.7913 14.7913 18.3061 18.3061 19.0173 19.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 7224 PWs) bands (ev): -79.0954 -79.0954 -79.0951 -79.0951 -44.7870 -44.7870 -44.7869 -44.7869 -43.1386 -43.1386 -43.1386 -43.1386 -42.9052 -42.9052 -42.9051 -42.9051 -8.4432 -8.4432 -8.3980 -8.3980 -7.6016 -7.6016 -7.5437 -7.5437 2.9979 2.9979 3.1199 3.1199 3.5315 3.5315 3.5644 3.5644 3.7960 3.7960 4.0606 4.0606 5.1046 5.1046 5.1163 5.1163 5.7465 5.7465 5.7539 5.7539 7.7790 7.7790 7.8266 7.8266 7.9137 7.9137 8.4206 8.4206 8.8551 8.8551 9.0972 9.0972 9.1378 9.1378 9.2738 9.2738 10.2016 10.2016 10.3935 10.3935 10.9654 10.9654 11.2401 11.2401 11.3388 11.3388 11.4228 11.4228 11.7107 11.7107 11.8383 11.8383 12.0354 12.0354 12.1894 12.1894 12.1980 12.1980 12.5038 12.5038 12.5818 12.5818 13.0473 13.0473 14.6083 14.6083 15.1501 15.1501 19.3203 19.3203 20.4510 20.4510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0792 ( 7221 PWs) bands (ev): -79.0953 -79.0953 -79.0951 -79.0951 -44.7870 -44.7870 -44.7869 -44.7869 -43.1386 -43.1386 -43.1386 -43.1386 -42.9052 -42.9052 -42.9051 -42.9051 -8.4324 -8.4324 -8.4099 -8.4099 -7.5866 -7.5866 -7.5577 -7.5577 3.0218 3.0218 3.0819 3.0819 3.5412 3.5412 3.5640 3.5640 3.8623 3.8623 3.9948 3.9948 5.1073 5.1073 5.1132 5.1132 5.7483 5.7483 5.7523 5.7523 7.7892 7.7892 7.8145 7.8145 8.0202 8.0202 8.2600 8.2600 8.9312 8.9312 9.0699 9.0699 9.1627 9.1627 9.2676 9.2676 10.2344 10.2344 10.3281 10.3281 11.0545 11.0545 11.1986 11.1986 11.3485 11.3485 11.4386 11.4386 11.5812 11.5812 11.8313 11.8313 12.1200 12.1200 12.1875 12.1875 12.2137 12.2137 12.4471 12.4471 12.7088 12.7088 12.9524 12.9524 14.7457 14.7457 15.0142 15.0142 19.5315 19.5315 20.0428 20.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 k = 0.1000 0.4041-0.0000 ( 7244 PWs) bands (ev): -79.0943 -79.0943 -79.0938 -79.0938 -44.7910 -44.7910 -44.7909 -44.7909 -43.1419 -43.1419 -43.1418 -43.1418 -42.9144 -42.9144 -42.9143 -42.9143 -8.0975 -8.0975 -8.0519 -8.0519 -7.6652 -7.6652 -7.6134 -7.6134 2.9918 2.9918 3.0843 3.0843 3.6688 3.6688 3.6751 3.6751 4.3903 4.3903 4.5197 4.5197 4.7037 4.7037 4.9043 4.9043 6.0175 6.0175 6.0274 6.0274 7.5558 7.5558 7.6745 7.6745 7.7862 7.7862 7.9014 7.9014 8.4010 8.4010 8.5456 8.5456 8.9602 8.9602 9.1028 9.1028 10.6220 10.6220 10.6579 10.6579 11.0681 11.0681 11.2559 11.2559 11.4147 11.4147 11.6025 11.6025 11.7548 11.7548 11.7955 11.7955 11.9470 11.9470 12.3931 12.3931 12.5118 12.5118 12.5840 12.5840 12.6232 12.6232 13.0717 13.0717 14.8688 14.8688 15.3435 15.3435 20.6355 20.6355 20.7500 20.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.4041 0.0792 ( 7251 PWs) bands (ev): -79.0942 -79.0942 -79.0941 -79.0941 -44.7910 -44.7910 -44.7910 -44.7910 -43.1419 -43.1419 -43.1419 -43.1419 -42.9144 -42.9144 -42.9143 -42.9143 -8.0870 -8.0870 -8.0643 -8.0643 -7.6512 -7.6512 -7.6254 -7.6254 3.0136 3.0136 3.0599 3.0599 3.6695 3.6695 3.6728 3.6728 4.4212 4.4212 4.4829 4.4829 4.7589 4.7589 4.8570 4.8570 6.0205 6.0205 6.0255 6.0255 7.5758 7.5758 7.6355 7.6355 7.8115 7.8115 7.8963 7.8963 8.4194 8.4194 8.5150 8.5150 8.9988 8.9988 9.0776 9.0776 10.6299 10.6299 10.6465 10.6465 11.0881 11.0881 11.1620 11.1620 11.5134 11.5134 11.7095 11.7095 11.7344 11.7344 11.7747 11.7747 11.9006 11.9006 12.2144 12.2144 12.5799 12.5799 12.6053 12.6053 12.7392 12.7392 12.9762 12.9762 14.9999 14.9999 15.2352 15.2352 20.6418 20.6418 20.6994 20.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.5196-0.0000 ( 7261 PWs) bands (ev): -79.0934 -79.0934 -79.0932 -79.0932 -44.7935 -44.7935 -44.7934 -44.7934 -43.1440 -43.1440 -43.1439 -43.1439 -42.9199 -42.9199 -42.9199 -42.9199 -8.0146 -8.0146 -7.9703 -7.9703 -7.5523 -7.5523 -7.5017 -7.5017 2.7450 2.7450 2.7880 2.7880 3.7269 3.7269 3.7359 3.7359 4.5982 4.5982 4.7808 4.7808 5.1518 5.1518 5.3894 5.3894 6.5137 6.5137 6.5258 6.5258 7.0971 7.0971 7.2094 7.2094 7.5181 7.5181 7.6923 7.6923 7.7721 7.7721 7.9299 7.9299 8.7468 8.7468 8.8558 8.8558 10.5781 10.5781 10.6247 10.6247 11.2258 11.2258 11.3654 11.3654 11.4120 11.4120 11.5281 11.5281 11.8957 11.8957 12.2776 12.2776 12.2931 12.2931 12.3593 12.3593 12.5618 12.5618 12.8917 12.8917 13.1269 13.1269 13.2279 13.2279 15.2507 15.2507 15.5443 15.5443 19.0452 19.0452 19.5221 19.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.9585 0.9585 0.1508 0.1508 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.5196 0.0792 ( 7253 PWs) bands (ev): -79.0932 -79.0932 -79.0932 -79.0932 -44.7934 -44.7934 -44.7934 -44.7934 -43.1439 -43.1439 -43.1439 -43.1439 -42.9199 -42.9199 -42.9199 -42.9199 -8.0044 -8.0044 -7.9823 -7.9823 -7.5387 -7.5387 -7.5134 -7.5134 2.7558 2.7558 2.7774 2.7774 3.7291 3.7291 3.7336 3.7336 4.6301 4.6301 4.7166 4.7166 5.2297 5.2297 5.3447 5.3447 6.5171 6.5171 6.5237 6.5237 7.1194 7.1194 7.1765 7.1765 7.5797 7.5797 7.6734 7.6734 7.7733 7.7733 7.8702 7.8702 8.7863 8.7863 8.8386 8.8386 10.5887 10.5887 10.6118 10.6118 11.2504 11.2504 11.2926 11.2926 11.5435 11.5435 11.6731 11.6731 11.7371 11.7371 12.0547 12.0547 12.3069 12.3069 12.3190 12.3190 12.7544 12.7544 12.9913 12.9913 13.0557 13.0557 13.1874 13.1874 15.3267 15.3267 15.4734 15.4734 19.1387 19.1387 19.3693 19.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8932 0.8932 0.7746 0.7746 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 7236 PWs) bands (ev): -79.0946 -79.0946 -79.0936 -79.0936 -44.7906 -44.7906 -44.7904 -44.7904 -43.1415 -43.1415 -43.1413 -43.1413 -42.9136 -42.9136 -42.9134 -42.9134 -8.0899 -8.0899 -8.0437 -8.0437 -7.7090 -7.7090 -7.6574 -7.6574 3.2372 3.2372 3.3474 3.3474 3.5503 3.5503 3.5657 3.5657 4.1765 4.1765 4.4380 4.4380 5.0653 5.0653 5.1143 5.1143 5.4250 5.4250 5.4377 5.4377 7.7276 7.7276 7.7494 7.7494 7.8692 7.8692 7.9957 7.9957 8.4387 8.4387 8.7024 8.7024 9.1021 9.1021 9.3035 9.3035 10.8971 10.8971 10.9542 10.9542 11.0610 11.0610 11.1474 11.1474 11.1670 11.1670 11.2548 11.2548 11.7239 11.7239 11.7700 11.7700 11.8254 11.8254 12.0595 12.0595 12.5490 12.5490 12.6120 12.6120 12.6382 12.6382 12.8221 12.8221 15.0928 15.0928 15.2779 15.2779 20.6884 20.6884 21.3800 21.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0792 ( 7241 PWs) bands (ev): -79.0943 -79.0943 -79.0940 -79.0940 -44.7906 -44.7906 -44.7905 -44.7905 -43.1415 -43.1415 -43.1414 -43.1414 -42.9135 -42.9135 -42.9135 -42.9135 -8.0795 -8.0795 -8.0565 -8.0565 -7.6949 -7.6949 -7.6692 -7.6692 3.2606 3.2606 3.3162 3.3162 3.5522 3.5522 3.5615 3.5615 4.2443 4.2443 4.3742 4.3742 5.0812 5.0812 5.1054 5.1054 5.4269 5.4269 5.4335 5.4335 7.7243 7.7243 7.7485 7.7485 7.8842 7.8842 7.9751 7.9751 8.4910 8.4910 8.6319 8.6319 9.1722 9.1722 9.2741 9.2741 10.8930 10.8930 10.9167 10.9167 11.0880 11.0880 11.1264 11.1264 11.2665 11.2665 11.3058 11.3058 11.4732 11.4732 11.5583 11.5583 12.0985 12.0985 12.3504 12.3504 12.4229 12.4229 12.6162 12.6162 12.6310 12.6310 12.7087 12.7087 15.1467 15.1467 15.2389 15.2389 20.7834 20.7834 21.0753 21.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2555 0.2555 0.0017 0.0017 0.0000 0.0000 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 0.4619-0.0000 ( 7254 PWs) bands (ev): -79.0933 -79.0933 -79.0931 -79.0931 -44.7934 -44.7934 -44.7934 -44.7934 -43.1437 -43.1437 -43.1436 -43.1436 -42.9203 -42.9203 -42.9203 -42.9203 -7.8814 -7.8814 -7.8355 -7.8355 -7.6987 -7.6987 -7.6503 -7.6503 3.2350 3.2350 3.2722 3.2722 3.5936 3.5936 3.6132 3.6132 4.6948 4.6948 4.8503 4.8503 4.8936 4.8936 5.0853 5.0853 5.6660 5.6660 5.6799 5.6799 7.3565 7.3565 7.3927 7.3927 7.7158 7.7158 7.7687 7.7687 7.9275 7.9275 8.2516 8.2516 9.0007 9.0007 9.2244 9.2244 10.8941 10.8941 10.9607 10.9607 11.0156 11.0156 11.4424 11.4424 11.4583 11.4583 11.5352 11.5352 11.6452 11.6452 11.7132 11.7132 11.8027 11.8027 12.0913 12.0913 12.5041 12.5041 12.8119 12.8119 12.8864 12.8864 13.1014 13.1014 15.6677 15.6677 15.9110 15.9110 20.1715 20.1715 20.4758 20.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0792 ( 7254 PWs) bands (ev): -79.0934 -79.0934 -79.0930 -79.0930 -44.7935 -44.7935 -44.7933 -44.7933 -43.1437 -43.1437 -43.1436 -43.1436 -42.9203 -42.9203 -42.9202 -42.9202 -7.8721 -7.8721 -7.8492 -7.8492 -7.6844 -7.6844 -7.6602 -7.6602 3.2447 3.2447 3.2633 3.2633 3.5970 3.5970 3.6074 3.6074 4.7169 4.7169 4.7873 4.7873 4.9638 4.9638 5.0577 5.0577 5.6690 5.6690 5.6773 5.6773 7.3581 7.3581 7.3751 7.3751 7.7370 7.7370 7.7717 7.7717 7.9814 7.9814 8.1544 8.1544 9.0810 9.0810 9.1882 9.1882 10.9032 10.9032 10.9338 10.9338 11.0913 11.0913 11.2586 11.2586 11.4620 11.4620 11.5431 11.5431 11.6291 11.6291 11.6747 11.6747 11.9695 11.9695 12.2871 12.2871 12.3591 12.3591 12.6660 12.6660 12.9866 12.9866 13.0798 13.0798 15.7332 15.7332 15.8544 15.8544 20.2395 20.2395 20.3905 20.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9729 0.9729 0.1533 0.1533 0.0000 0.0000 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 0.5774-0.0000 ( 7236 PWs) bands (ev): -79.0928 -79.0928 -79.0921 -79.0921 -44.7945 -44.7945 -44.7943 -44.7943 -43.1444 -43.1444 -43.1443 -43.1443 -42.9228 -42.9228 -42.9227 -42.9227 -7.8886 -7.8886 -7.8438 -7.8438 -7.6026 -7.6026 -7.5540 -7.5540 3.1243 3.1243 3.1519 3.1519 3.6623 3.6623 3.6766 3.6766 4.7756 4.7756 5.0098 5.0098 5.1042 5.1042 5.3947 5.3947 5.7553 5.7553 5.7657 5.7657 7.1193 7.1193 7.1501 7.1501 7.2913 7.2913 7.3187 7.3187 8.0936 8.0936 8.4383 8.4383 8.8659 8.8659 9.0548 9.0548 10.8438 10.8438 10.9007 10.9007 11.1217 11.1217 11.2667 11.2667 11.5074 11.5074 11.5992 11.5992 11.7035 11.7035 11.8814 11.8814 12.0036 12.0036 12.1505 12.1505 12.4632 12.4632 12.8518 12.8518 12.9697 12.9697 13.2336 13.2336 16.4152 16.4152 16.4300 16.4300 19.0556 19.0556 19.0784 19.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 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 0.0792 ( 7261 PWs) bands (ev): -79.0930 -79.0930 -79.0927 -79.0927 -44.7946 -44.7946 -44.7944 -44.7944 -43.1445 -43.1445 -43.1444 -43.1444 -42.9229 -42.9229 -42.9228 -42.9228 -7.8788 -7.8788 -7.8564 -7.8564 -7.5891 -7.5891 -7.5647 -7.5647 3.1313 3.1313 3.1451 3.1451 3.6658 3.6658 3.6731 3.6731 4.8043 4.8043 4.9107 4.9107 5.2138 5.2138 5.3523 5.3523 5.7576 5.7576 5.7683 5.7683 7.1245 7.1245 7.1397 7.1397 7.2947 7.2947 7.3195 7.3195 8.1448 8.1448 8.3322 8.3322 8.9456 8.9456 9.0360 9.0360 10.8574 10.8574 10.8906 10.8906 11.1072 11.1072 11.2104 11.2104 11.5376 11.5376 11.6075 11.6075 11.7158 11.7158 11.9000 11.9000 12.0287 12.0287 12.2201 12.2201 12.3825 12.3825 12.6959 12.6959 13.1058 13.1058 13.2206 13.2206 16.4207 16.4207 16.4285 16.4285 19.0543 19.0543 19.0672 19.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0314 0.0314 0.0000 0.0000 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 = 0.3000 0.5196-0.0000 ( 7272 PWs) bands (ev): -79.0929 -79.0929 -79.0928 -79.0928 -44.7949 -44.7949 -44.7949 -44.7949 -43.1446 -43.1446 -43.1446 -43.1446 -42.9241 -42.9241 -42.9241 -42.9241 -7.7652 -7.7652 -7.7194 -7.7194 -7.6993 -7.6993 -7.6528 -7.6528 3.5051 3.5051 3.5125 3.5125 3.6209 3.6209 3.6308 3.6308 4.8611 4.8611 4.9637 4.9637 5.1115 5.1115 5.1851 5.1851 5.2579 5.2579 5.3556 5.3556 7.1717 7.1717 7.1938 7.1938 7.2137 7.2137 7.2496 7.2496 8.3587 8.3587 8.6874 8.6874 8.8597 8.8597 9.1242 9.1242 10.9888 10.9888 11.1061 11.1061 11.1625 11.1625 11.2561 11.2561 11.4554 11.4554 11.5281 11.5281 11.5561 11.5561 11.6734 11.6734 11.8556 11.8556 11.9420 11.9420 12.5710 12.5710 12.6500 12.6500 12.9920 12.9920 13.1284 13.1284 17.0212 17.0212 17.2256 17.2256 19.0648 19.0648 19.1377 19.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0792 ( 7262 PWs) bands (ev): -79.0927 -79.0927 -79.0927 -79.0927 -44.7949 -44.7949 -44.7949 -44.7949 -43.1446 -43.1446 -43.1445 -43.1445 -42.9241 -42.9241 -42.9241 -42.9241 -7.7602 -7.7602 -7.7348 -7.7348 -7.6838 -7.6838 -7.6580 -7.6580 3.5023 3.5023 3.5156 3.5156 3.6171 3.6171 3.6345 3.6345 4.8583 4.8583 4.9594 4.9594 5.1189 5.1189 5.1851 5.1851 5.2654 5.2654 5.3476 5.3476 7.1786 7.1786 7.1998 7.1998 7.2103 7.2103 7.2404 7.2404 8.3900 8.3900 8.5733 8.5733 8.9772 8.9772 9.1019 9.1019 10.9653 10.9653 11.0367 11.0367 11.1703 11.1703 11.2194 11.2194 11.4603 11.4603 11.5319 11.5319 11.5889 11.5889 11.6622 11.6622 12.0292 12.0292 12.1173 12.1173 12.3615 12.3615 12.4634 12.4634 13.0939 13.0939 13.1533 13.1533 17.0724 17.0724 17.1745 17.1745 19.0841 19.0841 19.1207 19.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1313 0.1313 0.0001 0.0001 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 0.1155-0.0792 ( 7244 PWs) bands (ev): -79.0983 -79.0983 -79.0980 -79.0980 -44.7809 -44.7809 -44.7808 -44.7808 -43.1335 -43.1335 -43.1335 -43.1335 -42.8904 -42.8904 -42.8904 -42.8904 -9.0373 -9.0373 -9.0155 -9.0155 -7.3662 -7.3662 -7.3302 -7.3302 2.8659 2.8659 2.9108 2.9108 2.9799 2.9799 3.0756 3.0756 3.1636 3.1636 3.1916 3.1916 6.2633 6.2633 6.2665 6.2665 6.4032 6.4032 6.4067 6.4067 7.0908 7.0908 7.5944 7.5944 8.3487 8.3487 8.3715 8.3715 8.8819 8.8819 8.9397 8.9397 9.1006 9.1006 9.3714 9.3714 9.4412 9.4412 9.4902 9.4902 11.4843 11.4843 11.4899 11.4899 11.6448 11.6448 11.6981 11.6981 11.7030 11.7030 11.8148 11.8148 11.9132 11.9132 12.0368 12.0368 12.8633 12.8633 13.0777 13.0777 13.1316 13.1316 13.3017 13.3017 14.2190 14.2190 14.6008 14.6008 17.5370 17.5370 18.3532 18.3532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0792 ( 7212 PWs) bands (ev): -79.0964 -79.0964 -79.0961 -79.0961 -44.7842 -44.7842 -44.7841 -44.7841 -43.1363 -43.1363 -43.1362 -43.1362 -42.8985 -42.8985 -42.8985 -42.8985 -8.7083 -8.7083 -8.6861 -8.6861 -7.4915 -7.4915 -7.4597 -7.4597 2.9047 2.9047 2.9579 2.9579 3.3840 3.3840 3.4102 3.4102 3.5012 3.5012 3.6267 3.6267 5.4331 5.4331 5.4361 5.4361 6.0863 6.0863 6.0928 6.0928 7.6794 7.6794 7.9098 7.9098 8.0466 8.0466 8.1824 8.1824 9.0525 9.0525 9.1100 9.1100 9.1951 9.1951 9.3829 9.3829 9.7721 9.7721 9.9377 9.9377 11.1398 11.1398 11.3287 11.3287 11.4373 11.4373 11.5713 11.5713 11.7371 11.7371 11.8965 11.8965 11.9299 11.9299 11.9953 11.9953 12.3066 12.3066 12.5945 12.5945 12.9787 12.9787 13.1614 13.1614 14.5078 14.5078 14.8550 14.8550 18.6252 18.6252 19.2896 19.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8957 0.8957 0.0000 0.0000 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 0.3464-0.0792 ( 7246 PWs) bands (ev): -79.0952 -79.0952 -79.0948 -79.0948 -44.7886 -44.7886 -44.7885 -44.7885 -43.1400 -43.1400 -43.1399 -43.1399 -42.9087 -42.9087 -42.9086 -42.9086 -8.3016 -8.3016 -8.2790 -8.2790 -7.6123 -7.6123 -7.5846 -7.5846 2.9464 2.9464 3.0088 3.0088 3.6947 3.6947 3.7002 3.7002 4.1641 4.1641 4.2748 4.2748 4.6358 4.6358 4.6761 4.6761 6.0880 6.0880 6.0964 6.0964 7.6918 7.6918 7.7392 7.7392 7.9899 7.9899 8.1862 8.1862 8.8439 8.8439 8.8771 8.8771 9.0045 9.0045 9.0900 9.0900 10.3246 10.3246 10.4183 10.4183 10.9352 10.9352 11.0597 11.0597 11.6305 11.6305 11.6470 11.6470 11.6902 11.6902 11.9014 11.9014 11.9393 11.9393 12.2141 12.2141 12.2332 12.2332 12.2652 12.2652 12.9351 12.9351 13.1228 13.1228 14.7298 14.7298 15.0702 15.0702 19.8945 19.8945 20.3365 20.3365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9945 0.9945 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 0.4619-0.0792 ( 7251 PWs) bands (ev): -79.0937 -79.0937 -79.0937 -79.0937 -44.7921 -44.7921 -44.7921 -44.7921 -43.1430 -43.1430 -43.1429 -43.1429 -42.9167 -42.9167 -42.9167 -42.9167 -8.0744 -8.0744 -8.0522 -8.0522 -7.5726 -7.5726 -7.5468 -7.5468 2.7364 2.7364 2.7688 2.7688 3.7820 3.7820 3.7878 3.7878 4.3969 4.3969 4.4563 4.4563 5.0431 5.0431 5.1678 5.1678 6.5960 6.5960 6.6077 6.6077 7.2856 7.2856 7.3649 7.3649 7.6011 7.6011 7.7071 7.7071 8.2670 8.2670 8.2931 8.2931 8.6549 8.6549 8.7154 8.7154 10.5002 10.5002 10.5094 10.5094 11.1741 11.1741 11.2096 11.2096 11.6158 11.6158 11.6864 11.6864 11.8600 11.8600 12.0275 12.0275 12.4642 12.4642 12.4814 12.4814 12.5284 12.5284 12.5807 12.5807 13.0043 13.0043 13.1913 13.1913 14.8916 14.8916 15.1746 15.1746 19.6908 19.6908 19.9774 19.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1000 0.2887-0.0792 ( 7221 PWs) bands (ev): -79.0953 -79.0953 -79.0951 -79.0951 -44.7870 -44.7870 -44.7869 -44.7869 -43.1386 -43.1386 -43.1386 -43.1386 -42.9052 -42.9052 -42.9051 -42.9051 -8.4324 -8.4324 -8.4099 -8.4099 -7.5866 -7.5866 -7.5577 -7.5577 3.0218 3.0218 3.0819 3.0819 3.5412 3.5412 3.5640 3.5640 3.8623 3.8623 3.9948 3.9948 5.1073 5.1073 5.1132 5.1132 5.7483 5.7483 5.7523 5.7523 7.7892 7.7892 7.8145 7.8145 8.0202 8.0202 8.2600 8.2600 8.9312 8.9312 9.0699 9.0699 9.1627 9.1627 9.2676 9.2676 10.2344 10.2344 10.3281 10.3281 11.0545 11.0545 11.1986 11.1986 11.3486 11.3486 11.4385 11.4385 11.5812 11.5812 11.8313 11.8313 12.1200 12.1200 12.1875 12.1875 12.2137 12.2137 12.4471 12.4471 12.7088 12.7088 12.9524 12.9524 14.7457 14.7457 15.0142 15.0142 19.5315 19.5315 20.0428 20.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 k =-0.1000 0.4041-0.0792 ( 7251 PWs) bands (ev): -79.0942 -79.0942 -79.0941 -79.0941 -44.7910 -44.7910 -44.7910 -44.7910 -43.1419 -43.1419 -43.1419 -43.1419 -42.9144 -42.9144 -42.9143 -42.9143 -8.0870 -8.0870 -8.0643 -8.0643 -7.6512 -7.6512 -7.6254 -7.6254 3.0136 3.0136 3.0599 3.0599 3.6695 3.6695 3.6728 3.6728 4.4212 4.4212 4.4829 4.4829 4.7589 4.7589 4.8570 4.8570 6.0205 6.0205 6.0255 6.0255 7.5758 7.5758 7.6355 7.6355 7.8115 7.8115 7.8963 7.8963 8.4194 8.4194 8.5150 8.5150 8.9988 8.9988 9.0776 9.0776 10.6299 10.6299 10.6465 10.6465 11.0881 11.0881 11.1620 11.1620 11.5134 11.5134 11.7095 11.7095 11.7344 11.7344 11.7747 11.7747 11.9006 11.9006 12.2144 12.2144 12.5799 12.5799 12.6053 12.6053 12.7392 12.7392 12.9762 12.9762 15.0000 15.0000 15.2352 15.2352 20.6418 20.6418 20.6994 20.6994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 =-0.1000 0.5196-0.0792 ( 7253 PWs) bands (ev): -79.0932 -79.0932 -79.0932 -79.0932 -44.7934 -44.7934 -44.7934 -44.7934 -43.1439 -43.1439 -43.1439 -43.1439 -42.9199 -42.9199 -42.9199 -42.9199 -8.0044 -8.0044 -7.9823 -7.9823 -7.5387 -7.5387 -7.5134 -7.5134 2.7558 2.7558 2.7774 2.7774 3.7291 3.7291 3.7336 3.7336 4.6301 4.6301 4.7166 4.7166 5.2297 5.2297 5.3447 5.3447 6.5171 6.5171 6.5237 6.5237 7.1194 7.1194 7.1765 7.1765 7.5797 7.5797 7.6734 7.6734 7.7733 7.7733 7.8702 7.8702 8.7863 8.7863 8.8386 8.8386 10.5887 10.5887 10.6118 10.6118 11.2504 11.2504 11.2926 11.2926 11.5435 11.5435 11.6731 11.6731 11.7371 11.7371 12.0547 12.0547 12.3069 12.3069 12.3190 12.3190 12.7544 12.7544 12.9913 12.9913 13.0557 13.0557 13.1874 13.1874 15.3267 15.3267 15.4734 15.4734 19.1387 19.1387 19.3693 19.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8932 0.8932 0.7746 0.7746 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0792 ( 7254 PWs) bands (ev): -79.0934 -79.0934 -79.0930 -79.0930 -44.7935 -44.7935 -44.7933 -44.7933 -43.1437 -43.1437 -43.1436 -43.1436 -42.9203 -42.9203 -42.9202 -42.9202 -7.8721 -7.8721 -7.8492 -7.8492 -7.6844 -7.6844 -7.6602 -7.6602 3.2447 3.2447 3.2633 3.2633 3.5970 3.5970 3.6074 3.6074 4.7169 4.7169 4.7873 4.7873 4.9638 4.9638 5.0577 5.0577 5.6690 5.6690 5.6773 5.6773 7.3581 7.3581 7.3751 7.3751 7.7370 7.7370 7.7717 7.7717 7.9814 7.9814 8.1544 8.1544 9.0810 9.0810 9.1882 9.1882 10.9032 10.9032 10.9338 10.9338 11.0913 11.0913 11.2586 11.2586 11.4620 11.4620 11.5431 11.5431 11.6291 11.6291 11.6747 11.6747 11.9695 11.9695 12.2871 12.2871 12.3591 12.3591 12.6660 12.6660 12.9866 12.9866 13.0798 13.0798 15.7332 15.7332 15.8544 15.8544 20.2395 20.2395 20.3905 20.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9729 0.9729 0.1533 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3358 ev ! total energy = -859.24305421 Ry Harris-Foulkes estimate = -859.24305421 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -389.33227193 Ry hartree contribution = 251.98177077 Ry xc contribution = -132.54793998 Ry ewald contribution = -589.34419429 Ry smearing contrib. (-TS) = -0.00041877 Ry convergence has been achieved in 21 iterations Writing output data file CoAgO2.save init_run : 2.72s CPU 2.83s WALL ( 1 calls) electrons : 168.82s CPU 171.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.53s CPU 2.60s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 146.80s CPU 148.92s WALL ( 21 calls) sum_band : 20.60s CPU 20.87s WALL ( 21 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.06s CPU 0.06s WALL ( 22 calls) newd : 1.27s CPU 1.28s WALL ( 22 calls) mix_rho : 0.08s CPU 0.08s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.64s WALL ( 1548 calls) cegterg : 139.42s CPU 141.20s WALL ( 756 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.28s WALL ( 756 calls) addusdens : 0.55s CPU 0.55s WALL ( 21 calls) Called by *egterg: h_psi : 80.34s CPU 81.71s WALL ( 2525 calls) s_psi : 8.63s CPU 8.65s WALL ( 2525 calls) g_psi : 0.23s CPU 0.24s WALL ( 1733 calls) cdiaghg : 29.88s CPU 30.30s WALL ( 2489 calls) cegterg:over : 7.08s CPU 7.03s WALL ( 1733 calls) cegterg:upda : 5.26s CPU 5.31s WALL ( 1733 calls) cegterg:last : 2.59s CPU 2.60s WALL ( 756 calls) cdiaghg:chol : 1.79s CPU 1.78s WALL ( 2489 calls) cdiaghg:inve : 1.30s CPU 1.31s WALL ( 2489 calls) cdiaghg:para : 2.18s CPU 2.21s WALL ( 4978 calls) Called by h_psi: h_psi:vloc : 64.00s CPU 65.20s WALL ( 2525 calls) h_psi:vnl : 15.84s CPU 16.02s WALL ( 2525 calls) add_vuspsi : 8.17s CPU 8.25s WALL ( 2525 calls) General routines calbec : 10.86s CPU 10.99s WALL ( 3281 calls) fft : 0.12s CPU 0.13s WALL ( 666 calls) ffts : 0.02s CPU 0.03s WALL ( 172 calls) fftw : 72.32s CPU 73.78s WALL ( 835288 calls) interpolate : 0.06s CPU 0.07s WALL ( 172 calls) Parallel routines fft_scatter : 32.88s CPU 33.53s WALL ( 836126 calls) PWSCF : 2m56.92s CPU 3m 1.30s WALL This run was terminated on: 18:21: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=