Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:18: 5 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 1608 1576 244 Max 19 19 7 1631 1605 256 Sum 661 649 199 58009 57035 8993 bravais-lattice index = 14 lattice parameter (alat) = 5.4252 a.u. unit-cell volume = 588.7000 (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)= 5.425233 celldm(2)= 1.000000 celldm(3)= 4.257044 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 4.257044 ) 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 0.234905 ) 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 0.0783016), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0783016), wk = 0.0200000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0783016), wk = 0.0200000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0783016), wk = 0.0200000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0783016), wk = 0.0200000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0783016), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0783016), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0783016), wk = 0.0400000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0783016), wk = 0.0400000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0783016), wk = 0.0400000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0783016), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0783016), wk = 0.0400000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0783016), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0783016), wk = 0.0400000 k( 29) = ( 0.0000000 0.1154701 -0.0783016), wk = 0.0200000 k( 30) = ( 0.0000000 0.2309401 -0.0783016), wk = 0.0200000 k( 31) = ( 0.0000000 0.3464102 -0.0783016), wk = 0.0200000 k( 32) = ( 0.0000000 0.4618802 -0.0783016), wk = 0.0200000 k( 33) = ( -0.1000000 0.2886751 -0.0783016), wk = 0.0400000 k( 34) = ( -0.1000000 0.4041452 -0.0783016), wk = 0.0400000 k( 35) = ( -0.1000000 0.5196152 -0.0783016), wk = 0.0400000 k( 36) = ( -0.2000000 0.4618802 -0.0783016), 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: 58009 G-vectors FFT dimensions: ( 32, 32, 135) Smooth grid: 57035 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 436, 96) NL pseudopotentials 0.64 Mb ( 218, 192) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1613) G-vector shells 0.01 Mb ( 816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 436, 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= -0.000003 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 4.4 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 14.6 secs total energy = -858.66328975 Ry Harris-Foulkes estimate = -860.65932271 Ry estimated scf accuracy < 2.62049192 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 3.3 total cpu time spent up to now is 26.0 secs total energy = -857.38590049 Ry Harris-Foulkes estimate = -863.42744755 Ry estimated scf accuracy < 19.81846365 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.2 secs total energy = -859.80175340 Ry Harris-Foulkes estimate = -860.33310003 Ry estimated scf accuracy < 2.28349457 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 1.1 total cpu time spent up to now is 42.8 secs total energy = -860.12055152 Ry Harris-Foulkes estimate = -860.17530065 Ry estimated scf accuracy < 0.18879513 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.4 total cpu time spent up to now is 50.8 secs total energy = -860.14244035 Ry Harris-Foulkes estimate = -860.15293109 Ry estimated scf accuracy < 0.03690993 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 2.9 total cpu time spent up to now is 58.7 secs total energy = -860.13659437 Ry Harris-Foulkes estimate = -860.15258554 Ry estimated scf accuracy < 0.11868119 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 2.2 total cpu time spent up to now is 65.9 secs total energy = -860.14556990 Ry Harris-Foulkes estimate = -860.14733443 Ry estimated scf accuracy < 0.01116502 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.4 total cpu time spent up to now is 72.6 secs total energy = -860.14571841 Ry Harris-Foulkes estimate = -860.14617575 Ry estimated scf accuracy < 0.00219949 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 2.8 total cpu time spent up to now is 80.7 secs total energy = -860.14582530 Ry Harris-Foulkes estimate = -860.14612373 Ry estimated scf accuracy < 0.00103725 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.8 total cpu time spent up to now is 87.6 secs total energy = -860.14595927 Ry Harris-Foulkes estimate = -860.14597236 Ry estimated scf accuracy < 0.00002681 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 99.8 secs total energy = -860.14597952 Ry Harris-Foulkes estimate = -860.14598331 Ry estimated scf accuracy < 0.00001682 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 106.3 secs total energy = -860.14597934 Ry Harris-Foulkes estimate = -860.14598056 Ry estimated scf accuracy < 0.00000449 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 115.0 secs total energy = -860.14598013 Ry Harris-Foulkes estimate = -860.14598046 Ry estimated scf accuracy < 0.00000102 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 2.8 total cpu time spent up to now is 122.9 secs total energy = -860.14598030 Ry Harris-Foulkes estimate = -860.14598034 Ry estimated scf accuracy < 0.00000011 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.1 total cpu time spent up to now is 132.9 secs total energy = -860.14598033 Ry Harris-Foulkes estimate = -860.14598034 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-11, avg # of iterations = 2.1 total cpu time spent up to now is 140.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7139 PWs) bands (ev): -80.1250 -80.1250 -80.1230 -80.1230 -45.7854 -45.7854 -45.7848 -45.7848 -44.0942 -44.0942 -44.0941 -44.0941 -43.9926 -43.9926 -43.9911 -43.9911 -8.3712 -8.3712 -8.2942 -8.2942 -6.5476 -6.5476 -6.4106 -6.4106 4.1332 4.1332 5.1917 5.1917 6.0700 6.0700 6.0872 6.0872 6.1552 6.1552 6.1780 6.1780 6.2397 6.2397 6.2562 6.2562 6.5948 6.5948 7.4547 7.4547 7.4648 7.4648 7.9442 7.9442 7.9454 7.9454 8.2647 8.2647 8.4776 8.4776 8.4872 8.4872 8.7182 8.7182 8.9772 8.9772 9.6881 9.6881 9.7267 9.7267 10.1581 10.1581 10.2577 10.2577 10.8231 10.8231 10.8328 10.8328 10.8470 10.8470 10.8504 10.8504 11.1752 11.1752 12.0696 12.0696 13.5401 13.5401 14.2091 14.2091 14.3349 14.3349 14.3784 14.3784 14.4415 14.4415 14.4822 14.4822 17.0183 17.0183 18.2697 18.2697 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 0.0000 0.0783 ( 7176 PWs) bands (ev): -80.1256 -80.1256 -80.1236 -80.1236 -45.7856 -45.7856 -45.7850 -45.7850 -44.0943 -44.0943 -44.0942 -44.0942 -43.9927 -43.9927 -43.9913 -43.9913 -8.3529 -8.3529 -8.3144 -8.3144 -6.5126 -6.5126 -6.4441 -6.4441 4.3169 4.3169 4.7998 4.7998 6.0760 6.0760 6.0853 6.0853 6.1750 6.1750 6.1949 6.1949 6.2169 6.2169 6.2338 6.2338 7.1391 7.1391 7.4578 7.4578 7.4628 7.4628 7.9445 7.9445 7.9451 7.9451 8.0182 8.0182 8.3605 8.3605 8.5740 8.5740 8.5824 8.5824 8.8100 8.8100 9.8334 9.8334 9.9012 9.9012 10.0609 10.0609 10.1529 10.1529 10.8285 10.8285 10.8305 10.8305 10.8463 10.8463 10.8485 10.8485 11.4921 11.4921 11.9249 11.9249 13.6375 13.6375 13.9573 13.9573 14.3603 14.3603 14.4032 14.4032 14.4147 14.4147 14.4561 14.4561 17.3804 17.3804 17.9936 17.9936 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 ( 7135 PWs) bands (ev): -80.1242 -80.1242 -80.1222 -80.1222 -45.7880 -45.7880 -45.7874 -45.7874 -44.0989 -44.0989 -44.0988 -44.0988 -43.9932 -43.9932 -43.9917 -43.9917 -8.2578 -8.2578 -8.1803 -8.1803 -6.5459 -6.5459 -6.4126 -6.4126 4.2569 4.2569 5.3171 5.3171 5.7130 5.7130 5.9161 5.9161 6.2131 6.2131 6.2720 6.2720 6.3059 6.3059 6.3197 6.3197 7.2459 7.2459 7.4709 7.4709 7.4770 7.4770 7.9922 7.9922 7.9981 7.9981 8.0168 8.0168 8.3175 8.3175 8.6357 8.6357 8.7865 8.7865 8.9136 8.9136 9.0746 9.0746 9.3781 9.3781 9.6990 9.6990 9.8968 9.8968 11.0109 11.0109 11.0649 11.0649 11.1220 11.1220 11.1530 11.1530 11.2460 11.2460 12.0881 12.0881 13.6031 13.6031 13.8185 13.8185 14.1645 14.1645 14.2816 14.2816 14.3909 14.3909 14.5532 14.5532 17.5179 17.5179 18.6712 18.6712 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 0.0783 ( 7141 PWs) bands (ev): -80.1243 -80.1243 -80.1223 -80.1223 -45.7880 -45.7880 -45.7874 -45.7874 -44.0989 -44.0989 -44.0988 -44.0988 -43.9932 -43.9932 -43.9917 -43.9917 -8.2394 -8.2394 -8.2007 -8.2007 -6.5117 -6.5117 -6.4451 -6.4451 4.4321 4.4321 4.8960 4.8960 5.8649 5.8649 5.9120 5.9120 6.2362 6.2362 6.2825 6.2825 6.3165 6.3165 6.3187 6.3187 7.4478 7.4478 7.4686 7.4686 7.6209 7.6209 7.9975 7.9975 7.9999 7.9999 8.1252 8.1252 8.3307 8.3307 8.4129 8.4129 8.4510 8.4510 8.6823 8.6823 9.3325 9.3325 9.5691 9.5691 9.5969 9.5969 9.8058 9.8058 11.0214 11.0214 11.0444 11.0444 11.1335 11.1335 11.1596 11.1596 11.5308 11.5308 11.9417 11.9417 13.6678 13.6678 13.7854 13.7854 14.1983 14.1983 14.3045 14.3045 14.3648 14.3648 14.3876 14.3876 17.8366 17.8366 18.4042 18.4042 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 ( 7119 PWs) bands (ev): -80.1222 -80.1222 -80.1200 -80.1200 -45.7948 -45.7948 -45.7942 -45.7942 -44.1114 -44.1114 -44.1112 -44.1112 -43.9944 -43.9944 -43.9929 -43.9929 -7.9454 -7.9454 -7.8659 -7.8659 -6.5471 -6.5471 -6.4231 -6.4231 4.5703 4.5703 5.2552 5.2552 5.5019 5.5019 5.6719 5.6719 6.3834 6.3834 6.5102 6.5102 6.6050 6.6050 6.6937 6.6937 7.0719 7.0719 7.3835 7.3835 7.4307 7.4307 7.9953 7.9953 8.0294 8.0294 8.2501 8.2501 8.3053 8.3053 8.4140 8.4140 8.4299 8.4299 8.8217 8.8217 8.8663 8.8663 9.0586 9.0586 9.2835 9.2835 9.5163 9.5163 11.0884 11.0884 11.2241 11.2241 11.3751 11.3751 11.4754 11.4754 11.5512 11.5512 12.0586 12.0586 12.9389 12.9389 13.6484 13.6484 13.8873 13.8873 14.1476 14.1476 14.2571 14.2571 14.7935 14.7935 18.7521 18.7521 19.6095 19.6095 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 0.0783 ( 7107 PWs) bands (ev): -80.1219 -80.1219 -80.1199 -80.1199 -45.7947 -45.7947 -45.7941 -45.7941 -44.1113 -44.1113 -44.1112 -44.1112 -43.9943 -43.9943 -43.9928 -43.9928 -7.9267 -7.9267 -7.8870 -7.8870 -6.5150 -6.5150 -6.4531 -6.4531 4.7090 4.7090 5.0425 5.0425 5.5369 5.5369 5.6100 5.6100 6.4115 6.4115 6.4737 6.4737 6.6765 6.6765 6.6965 6.6965 7.1788 7.1788 7.3697 7.3697 7.5023 7.5023 7.7659 7.7659 8.1247 8.1247 8.2669 8.2669 8.3200 8.3200 8.4657 8.4657 8.5461 8.5461 8.7050 8.7050 8.9342 8.9342 9.0267 9.0267 9.1839 9.1839 9.4272 9.4272 11.1147 11.1147 11.1653 11.1653 11.4892 11.4892 11.5111 11.5111 11.6259 11.6259 11.9233 11.9233 13.0776 13.0776 13.3785 13.3785 14.1712 14.1712 14.1979 14.1979 14.2390 14.2390 14.6038 14.6038 18.9693 18.9693 19.3939 19.3939 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 0.3464-0.0000 ( 7089 PWs) bands (ev): -80.1193 -80.1193 -80.1172 -80.1172 -45.8032 -45.8032 -45.8026 -45.8026 -44.1269 -44.1269 -44.1268 -44.1268 -43.9954 -43.9954 -43.9939 -43.9939 -7.5161 -7.5161 -7.4330 -7.4330 -6.5676 -6.5676 -6.4549 -6.4549 4.8317 4.8317 5.0924 5.0924 5.1749 5.1749 5.9266 5.9266 6.3493 6.3493 6.5415 6.5415 6.5661 6.5661 6.6455 6.6455 6.7394 6.7394 6.7696 6.7696 7.3948 7.3948 7.7690 7.7690 7.8979 7.8979 8.4093 8.4093 8.5629 8.5629 8.6680 8.6680 8.6844 8.6844 8.8320 8.8320 8.9661 8.9661 9.3002 9.3002 9.3951 9.3951 9.6125 9.6125 11.0610 11.0610 11.2567 11.2567 11.5524 11.5524 11.5816 11.5816 11.6451 11.6451 11.8992 11.8992 12.3819 12.3819 13.4647 13.4647 13.9507 13.9507 14.1111 14.1111 14.2225 14.2225 15.0194 15.0194 20.1815 20.1815 20.8035 20.8035 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 0.3464 0.0783 ( 7109 PWs) bands (ev): -80.1196 -80.1196 -80.1176 -80.1176 -45.8033 -45.8033 -45.8027 -45.8027 -44.1269 -44.1269 -44.1268 -44.1268 -43.9955 -43.9955 -43.9940 -43.9940 -7.4970 -7.4970 -7.4556 -7.4556 -6.5377 -6.5377 -6.4815 -6.4815 4.8629 4.8629 4.9634 4.9634 5.4058 5.4058 5.7781 5.7781 6.2899 6.2899 6.4772 6.4772 6.5952 6.5952 6.6548 6.6548 6.7086 6.7086 6.7300 6.7300 7.6893 7.6893 7.8906 7.8906 7.9844 7.9844 8.1821 8.1821 8.4540 8.4540 8.5065 8.5065 8.7860 8.7860 8.8181 8.8181 9.0371 9.0371 9.2255 9.2255 9.4904 9.4904 9.5875 9.5875 11.1068 11.1068 11.2026 11.2026 11.5661 11.5661 11.5854 11.5854 11.6814 11.6814 11.8011 11.8011 12.6037 12.6037 13.0652 13.0652 14.1358 14.1358 14.1927 14.1927 14.3691 14.3691 14.8329 14.8329 20.3162 20.3162 20.6189 20.6189 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 0.4619-0.0000 ( 7108 PWs) bands (ev): -80.1176 -80.1176 -80.1156 -80.1156 -45.8103 -45.8103 -45.8097 -45.8097 -44.1397 -44.1397 -44.1396 -44.1396 -43.9961 -43.9961 -43.9946 -43.9946 -7.0944 -7.0944 -7.0058 -7.0058 -6.6339 -6.6339 -6.5310 -6.5310 4.6423 4.6423 4.7312 4.7312 5.2846 5.2846 5.6326 5.6326 6.1962 6.1962 6.4505 6.4505 6.4739 6.4739 6.6889 6.6889 6.7260 6.7260 6.8932 6.8932 7.3441 7.3441 7.5508 7.5508 7.6381 7.6381 8.2400 8.2400 8.2603 8.2603 8.7055 8.7055 9.1493 9.1493 9.1610 9.1610 9.2975 9.2975 9.3781 9.3781 9.7078 9.7078 10.5150 10.5150 11.1711 11.1711 11.3206 11.3206 11.4353 11.4353 11.4576 11.4576 11.6793 11.6793 11.7415 11.7415 12.7540 12.7540 13.5991 13.5991 14.1204 14.1204 14.1733 14.1733 14.2881 14.2881 15.0426 15.0426 19.8883 19.8883 20.3804 20.3804 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 0.4619 0.0783 ( 7106 PWs) bands (ev): -80.1176 -80.1176 -80.1156 -80.1156 -45.8103 -45.8103 -45.8097 -45.8097 -44.1397 -44.1397 -44.1396 -44.1396 -43.9961 -43.9961 -43.9946 -43.9946 -7.0755 -7.0755 -7.0320 -7.0320 -6.6042 -6.6042 -6.5535 -6.5535 4.6393 4.6393 4.6781 4.6781 5.4661 5.4661 5.6937 5.6937 6.0813 6.0813 6.3225 6.3225 6.4725 6.4725 6.4833 6.4833 6.7369 6.7369 6.8298 6.8298 7.6744 7.6744 7.7557 7.7557 7.8020 7.8020 8.0293 8.0293 8.2310 8.2310 8.6901 8.6901 8.8935 8.8935 9.0908 9.0908 9.3081 9.3081 9.3315 9.3315 10.0563 10.0563 10.3939 10.3939 11.2121 11.2121 11.2878 11.2878 11.4411 11.4411 11.4516 11.4516 11.6920 11.6920 11.7226 11.7226 12.8949 12.8949 13.2628 13.2628 14.1990 14.1990 14.2575 14.2575 14.4818 14.4818 14.8850 14.8850 19.9782 19.9782 20.2081 20.2081 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 = 0.0000-0.5774 0.0000 ( 7118 PWs) bands (ev): -80.1171 -80.1171 -80.1150 -80.1150 -45.8130 -45.8130 -45.8124 -45.8124 -44.1445 -44.1445 -44.1444 -44.1444 -43.9964 -43.9964 -43.9949 -43.9949 -6.8018 -6.8018 -6.7835 -6.7835 -6.7074 -6.7074 -6.6875 -6.6875 4.4685 4.4685 4.4899 4.4899 5.3764 5.3764 5.6255 5.6255 6.1756 6.1756 6.3790 6.3790 6.3857 6.3857 6.7199 6.7199 6.9030 6.9030 6.9375 6.9375 7.2396 7.2396 7.4372 7.4372 7.5796 7.5796 8.1218 8.1218 8.2111 8.2111 8.7012 8.7012 9.0678 9.0678 9.2053 9.2053 9.4753 9.4753 9.5144 9.5144 9.9597 9.9597 10.9823 10.9823 11.0917 11.0917 11.2466 11.2466 11.3559 11.3559 11.3653 11.3653 11.6884 11.6884 11.7688 11.7688 13.6941 13.6941 13.7514 13.7514 14.2065 14.2065 14.3295 14.3295 14.5253 14.5253 14.5507 14.5507 18.6254 18.6254 19.0927 19.0927 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 = 0.0000-0.5774 0.0783 ( 7112 PWs) bands (ev): -80.1170 -80.1170 -80.1150 -80.1150 -45.8130 -45.8130 -45.8124 -45.8124 -44.1446 -44.1446 -44.1445 -44.1445 -43.9963 -43.9963 -43.9948 -43.9948 -6.7979 -6.7979 -6.7889 -6.7889 -6.7017 -6.7017 -6.6918 -6.6918 4.4582 4.4582 4.4682 4.4682 5.5131 5.5131 5.6947 5.6947 6.0938 6.0938 6.3624 6.3624 6.3855 6.3855 6.4438 6.4438 6.7638 6.7638 6.8636 6.8636 7.5817 7.5817 7.6964 7.6964 7.7200 7.7200 7.9929 7.9929 8.1586 8.1586 8.6689 8.6689 8.8923 8.8923 9.1142 9.1142 9.4837 9.4837 9.4970 9.4970 10.2757 10.2757 10.7121 10.7121 11.1964 11.1964 11.2391 11.2391 11.3580 11.3580 11.3636 11.3636 11.7159 11.7159 11.7546 11.7546 13.7109 13.7109 13.7391 13.7391 14.2396 14.2396 14.2997 14.2997 14.5326 14.5326 14.5452 14.5452 18.7221 18.7221 18.9516 18.9516 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 0.1732-0.0000 ( 7105 PWs) bands (ev): -80.1225 -80.1225 -80.1204 -80.1204 -45.7926 -45.7926 -45.7920 -45.7920 -44.1074 -44.1074 -44.1073 -44.1073 -43.9940 -43.9940 -43.9925 -43.9925 -8.0448 -8.0448 -7.9661 -7.9661 -6.5455 -6.5455 -6.4187 -6.4187 4.4770 4.4770 5.3606 5.3606 5.5537 5.5537 5.6266 5.6266 6.3129 6.3129 6.4244 6.4244 6.5524 6.5524 6.6585 6.6585 7.3280 7.3280 7.4041 7.4041 7.5093 7.5093 7.8268 7.8268 8.0664 8.0664 8.1464 8.1464 8.3379 8.3379 8.3657 8.3657 8.5487 8.5487 8.8312 8.8312 8.8751 8.8751 9.1408 9.1408 9.2810 9.2810 9.5453 9.5453 11.1766 11.1766 11.2440 11.2440 11.3104 11.3104 11.3513 11.3513 11.4785 11.4785 12.0735 12.0735 13.2968 13.2968 13.5950 13.5950 13.8282 13.8282 14.2176 14.2176 14.3050 14.3050 14.7058 14.7058 18.3968 18.3968 19.3287 19.3287 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 0.1732 0.0783 ( 7114 PWs) bands (ev): -80.1226 -80.1226 -80.1206 -80.1206 -45.7926 -45.7926 -45.7920 -45.7920 -44.1074 -44.1074 -44.1073 -44.1073 -43.9940 -43.9940 -43.9926 -43.9926 -8.0262 -8.0262 -7.9869 -7.9869 -6.5127 -6.5127 -6.4494 -6.4494 4.6306 4.6306 5.0244 5.0244 5.6340 5.6340 5.6361 5.6361 6.3380 6.3380 6.3935 6.3935 6.6308 6.6308 6.6616 6.6616 7.3665 7.3665 7.4000 7.4000 7.5884 7.5884 7.9109 7.9109 8.0456 8.0456 8.1705 8.1705 8.2336 8.2336 8.4040 8.4040 8.5000 8.5000 8.8067 8.8067 8.9031 8.9031 9.1357 9.1357 9.2197 9.2197 9.4430 9.4430 11.2158 11.2158 11.2380 11.2380 11.3323 11.3323 11.3670 11.3670 11.6315 11.6315 11.9425 11.9425 13.3693 13.3693 13.5110 13.5110 13.9501 13.9501 14.1464 14.1464 14.3709 14.3709 14.5647 14.5647 18.6379 18.6379 19.0993 19.0993 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 ( 7104 PWs) bands (ev): -80.1203 -80.1203 -80.1183 -80.1183 -45.8003 -45.8003 -45.7997 -45.7997 -44.1214 -44.1214 -44.1213 -44.1213 -43.9952 -43.9952 -43.9937 -43.9937 -7.6737 -7.6737 -7.5922 -7.5922 -6.5548 -6.5548 -6.4381 -6.4381 4.8061 4.8061 5.1079 5.1079 5.3441 5.3441 5.9261 5.9261 6.3408 6.3408 6.5230 6.5230 6.6683 6.6683 6.8207 6.8207 6.8825 6.8825 7.1451 7.1451 7.3633 7.3633 7.7248 7.7248 7.8023 7.8023 8.1365 8.1365 8.2854 8.2854 8.3635 8.3635 8.6827 8.6827 8.8586 8.8586 8.9427 8.9427 9.2199 9.2199 9.3868 9.3868 9.4319 9.4319 11.1913 11.1913 11.3053 11.3053 11.4744 11.4744 11.5587 11.5587 11.7111 11.7111 11.9381 11.9381 12.7315 12.7315 13.4735 13.4735 13.5575 13.5575 14.0642 14.0642 14.4135 14.4135 14.9025 14.9025 19.7839 19.7839 20.3701 20.3701 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 0.0783 ( 7114 PWs) bands (ev): -80.1205 -80.1205 -80.1185 -80.1185 -45.8003 -45.8003 -45.7997 -45.7997 -44.1214 -44.1214 -44.1214 -44.1214 -43.9953 -43.9953 -43.9938 -43.9938 -7.6548 -7.6548 -7.6141 -7.6141 -6.5241 -6.5241 -6.4659 -6.4659 4.8817 4.8817 5.0304 5.0304 5.4446 5.4446 5.7182 5.7182 6.3768 6.3768 6.4745 6.4745 6.7315 6.7315 6.8444 6.8444 6.9389 6.9389 7.0704 7.0704 7.4634 7.4634 7.6648 7.6648 7.8603 7.8603 8.1191 8.1191 8.3552 8.3552 8.4063 8.4063 8.6673 8.6673 8.7519 8.7519 8.9694 8.9694 9.1499 9.1499 9.3994 9.3994 9.4202 9.4202 11.2188 11.2188 11.2732 11.2732 11.5023 11.5023 11.5500 11.5500 11.7557 11.7557 11.8705 11.8705 12.8706 12.8706 13.1750 13.1750 13.8058 13.8058 13.9967 13.9967 14.5355 14.5355 14.7804 14.7804 19.9227 19.9227 20.2133 20.2133 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 0.4041-0.0000 ( 7115 PWs) bands (ev): -80.1183 -80.1183 -80.1163 -80.1163 -45.8081 -45.8081 -45.8075 -45.8075 -44.1355 -44.1355 -44.1354 -44.1354 -43.9963 -43.9963 -43.9948 -43.9948 -7.2498 -7.2498 -7.1638 -7.1638 -6.5916 -6.5916 -6.4850 -6.4850 4.8493 4.8493 5.0556 5.0556 5.1922 5.1922 5.6710 5.6710 6.2799 6.2799 6.5620 6.5620 6.6093 6.6093 6.6824 6.6824 6.7403 6.7403 6.7965 6.7965 7.4251 7.4251 7.4923 7.4923 7.7472 7.7472 8.0372 8.0372 8.3910 8.3910 8.5242 8.5242 8.7174 8.7174 8.8467 8.8467 9.1009 9.1009 9.3431 9.3431 9.6548 9.6548 10.3662 10.3662 11.2829 11.2829 11.3078 11.3078 11.4913 11.4913 11.5563 11.5563 11.6544 11.6544 11.8339 11.8339 12.6208 12.6208 13.5541 13.5541 13.6388 13.6388 14.0945 14.0945 14.5009 14.5009 15.0905 15.0905 21.1394 21.1394 21.3165 21.3165 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 0.4041 0.0783 ( 7105 PWs) bands (ev): -80.1182 -80.1182 -80.1162 -80.1162 -45.8080 -45.8080 -45.8074 -45.8074 -44.1354 -44.1354 -44.1354 -44.1354 -43.9962 -43.9962 -43.9948 -43.9948 -7.2306 -7.2306 -7.1880 -7.1880 -6.5623 -6.5623 -6.5093 -6.5093 4.8513 4.8513 4.9201 4.9201 5.4610 5.4610 5.7254 5.7254 6.1286 6.1286 6.2484 6.2484 6.6365 6.6365 6.6708 6.6708 6.7681 6.7681 6.8260 6.8260 7.5756 7.5756 7.7562 7.7562 7.8619 7.8619 7.9073 7.9073 8.3170 8.3170 8.4520 8.4520 8.7663 8.7663 8.8621 8.8621 8.9963 8.9963 9.1110 9.1110 9.9694 9.9694 10.2606 10.2606 11.3025 11.3025 11.3162 11.3162 11.5134 11.5134 11.5470 11.5470 11.6764 11.6764 11.7655 11.7655 12.7828 12.7828 13.1647 13.1647 13.8880 13.8880 14.0399 14.0399 14.6784 14.6784 14.9678 14.9678 21.1580 21.1580 21.2490 21.2490 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 0.5196-0.0000 ( 7119 PWs) bands (ev): -80.1171 -80.1171 -80.1150 -80.1150 -45.8129 -45.8129 -45.8123 -45.8123 -44.1442 -44.1442 -44.1441 -44.1441 -43.9968 -43.9968 -43.9953 -43.9953 -6.8991 -6.8991 -6.8074 -6.8074 -6.6870 -6.6870 -6.5885 -6.5885 4.6334 4.6334 4.6646 4.6646 5.3525 5.3525 5.5983 5.5983 6.1793 6.1793 6.5303 6.5303 6.5434 6.5434 6.6969 6.6969 6.7259 6.7259 6.8781 6.8781 7.3119 7.3119 7.5087 7.5087 7.5569 7.5569 7.9041 7.9041 8.1793 8.1793 8.6136 8.6136 8.9887 8.9887 9.0958 9.0958 9.1844 9.1844 9.2759 9.2759 10.0186 10.0186 10.7170 10.7170 11.1693 11.1693 11.3144 11.3144 11.4140 11.4140 11.5013 11.5013 11.7630 11.7630 11.8276 11.8276 13.4635 13.4635 13.6767 13.6767 13.9985 13.9985 14.1685 14.1685 14.7272 14.7272 15.1523 15.1523 19.1102 19.1102 19.4855 19.4855 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 0.5196 0.0783 ( 7118 PWs) bands (ev): -80.1170 -80.1170 -80.1150 -80.1150 -45.8129 -45.8129 -45.8123 -45.8123 -44.1442 -44.1442 -44.1441 -44.1441 -43.9968 -43.9968 -43.9953 -43.9953 -6.8825 -6.8825 -6.8398 -6.8398 -6.6529 -6.6529 -6.6068 -6.6068 4.6204 4.6204 4.6341 4.6341 5.4989 5.4989 5.6693 5.6693 6.0871 6.0871 6.3425 6.3425 6.5397 6.5397 6.5486 6.5486 6.7553 6.7553 6.8529 6.8529 7.4754 7.4754 7.6409 7.6409 7.7554 7.7554 7.7978 7.7978 8.2123 8.2123 8.5985 8.5985 8.8696 8.8696 8.9609 8.9609 9.1937 9.1937 9.2414 9.2414 10.2636 10.2636 10.5834 10.5834 11.2139 11.2139 11.2881 11.2881 11.4197 11.4197 11.4735 11.4735 11.7879 11.7879 11.8207 11.8207 13.5055 13.5055 13.6083 13.6083 14.0389 14.0389 14.1219 14.1219 14.8522 14.8522 15.0605 15.0605 19.1918 19.1918 19.3771 19.3771 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 0.3464-0.0000 ( 7118 PWs) bands (ev): -80.1187 -80.1187 -80.1166 -80.1166 -45.8072 -45.8072 -45.8066 -45.8066 -44.1338 -44.1338 -44.1336 -44.1336 -43.9965 -43.9965 -43.9950 -43.9950 -7.3085 -7.3085 -7.2233 -7.2233 -6.5758 -6.5758 -6.4677 -6.4677 5.0575 5.0575 5.0678 5.0678 5.3002 5.3002 5.6779 5.6779 6.2941 6.2941 6.5019 6.5019 6.5820 6.5820 6.8119 6.8119 6.9873 6.9873 7.1283 7.1283 7.2562 7.2562 7.3469 7.3469 7.7964 7.7964 7.8357 7.8357 7.9525 7.9525 8.3948 8.3948 8.5064 8.5064 8.7870 8.7870 8.9171 8.9171 9.4153 9.4153 9.6842 9.6842 10.3672 10.3672 11.3490 11.3490 11.3732 11.3732 11.4936 11.4936 11.6269 11.6269 11.6423 11.6423 11.8928 11.8928 12.9714 12.9714 13.0923 13.0923 13.6400 13.6400 13.8440 13.8440 14.8052 14.8052 14.9771 14.9771 21.2418 21.2418 21.4571 21.4571 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 0.0783 ( 7112 PWs) bands (ev): -80.1185 -80.1185 -80.1165 -80.1165 -45.8072 -45.8072 -45.8066 -45.8066 -44.1337 -44.1337 -44.1336 -44.1336 -43.9965 -43.9965 -43.9950 -43.9950 -7.2893 -7.2893 -7.2470 -7.2470 -6.5464 -6.5464 -6.4926 -6.4926 5.0075 5.0075 5.0252 5.0252 5.5125 5.5125 5.7410 5.7410 6.1827 6.1827 6.1942 6.1942 6.6226 6.6226 6.7362 6.7362 7.1002 7.1002 7.1331 7.1331 7.3921 7.3921 7.5141 7.5141 7.6912 7.6912 7.7839 7.7839 8.1019 8.1019 8.3445 8.3445 8.5645 8.5645 8.8169 8.8169 8.8445 8.8445 9.0859 9.0859 9.9929 9.9929 10.2675 10.2675 11.3526 11.3526 11.3726 11.3726 11.5543 11.5543 11.6179 11.6179 11.6688 11.6688 11.8072 11.8072 13.0239 13.0239 13.0976 13.0976 13.6525 13.6525 13.7657 13.7657 14.8646 14.8646 14.9501 14.9501 21.2771 21.2771 21.3814 21.3814 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 0.4619-0.0000 ( 7107 PWs) bands (ev): -80.1169 -80.1169 -80.1148 -80.1148 -45.8127 -45.8127 -45.8121 -45.8121 -44.1436 -44.1436 -44.1434 -44.1434 -43.9975 -43.9975 -43.9961 -43.9961 -6.9649 -6.9649 -6.8752 -6.8752 -6.6227 -6.6227 -6.5221 -6.5221 4.9930 4.9930 5.1168 5.1168 5.2575 5.2575 5.4883 5.4883 6.1696 6.1696 6.4519 6.4519 6.5827 6.5827 6.7791 6.7791 6.9164 6.9164 6.9963 6.9963 7.0663 7.0663 7.3945 7.3945 7.5989 7.5989 7.8207 7.8207 8.2540 8.2540 8.3392 8.3392 8.5453 8.5453 8.6935 8.6935 8.7824 8.7824 9.3193 9.3193 10.1156 10.1156 10.4870 10.4870 11.2591 11.2591 11.3698 11.3698 11.4791 11.4791 11.6217 11.6217 11.9045 11.9045 11.9262 11.9262 13.3080 13.3080 13.6028 13.6028 13.6917 13.6917 13.8703 13.8703 15.2270 15.2270 15.5512 15.5512 20.4463 20.4463 20.6905 20.6905 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 0.0783 ( 7121 PWs) bands (ev): -80.1171 -80.1171 -80.1151 -80.1151 -45.8128 -45.8128 -45.8122 -45.8122 -44.1436 -44.1436 -44.1435 -44.1435 -43.9976 -43.9976 -43.9961 -43.9961 -6.9467 -6.9467 -6.9031 -6.9031 -6.5921 -6.5921 -6.5430 -6.5430 4.9647 4.9647 4.9980 4.9980 5.4777 5.4777 5.5934 5.5934 6.0852 6.0852 6.2956 6.2956 6.5120 6.5120 6.6143 6.6143 6.9394 6.9394 6.9696 6.9696 7.3242 7.3242 7.4736 7.4736 7.7190 7.7190 7.8080 7.8080 8.1979 8.1979 8.2882 8.2882 8.5671 8.5671 8.6649 8.6649 8.8521 8.8521 9.1310 9.1310 10.2621 10.2621 10.4340 10.4340 11.2926 11.2926 11.3519 11.3519 11.4939 11.4939 11.5700 11.5700 11.9108 11.9108 11.9285 11.9285 13.3896 13.3896 13.5488 13.5488 13.7064 13.7064 13.8039 13.8039 15.3227 15.3227 15.4828 15.4828 20.5038 20.5038 20.6256 20.6256 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 0.5774-0.0000 ( 7132 PWs) bands (ev): -80.1166 -80.1166 -80.1146 -80.1146 -45.8150 -45.8150 -45.8144 -45.8144 -44.1474 -44.1474 -44.1473 -44.1473 -43.9981 -43.9981 -43.9966 -43.9966 -6.7602 -6.7602 -6.7090 -6.7090 -6.6665 -6.6665 -6.6131 -6.6131 4.8996 4.8996 4.9347 4.9347 5.3677 5.3677 5.5598 5.5598 6.1830 6.1830 6.4164 6.4164 6.4578 6.4578 6.6958 6.6958 6.8019 6.8019 6.9696 6.9696 7.2864 7.2864 7.4101 7.4101 7.4207 7.4207 7.8554 7.8554 8.1903 8.1903 8.4158 8.4158 8.5830 8.5830 8.7660 8.7660 8.7883 8.7883 9.2654 9.2654 10.1483 10.1483 10.5190 10.5190 11.1324 11.1324 11.1653 11.1653 11.5358 11.5358 11.7524 11.7524 11.8530 11.8530 12.0112 12.0112 13.7001 13.7001 13.7122 13.7122 13.7284 13.7284 13.9094 13.9094 16.1041 16.1041 16.1118 16.1118 19.0269 19.0269 19.0376 19.0376 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 0.5774 0.0783 ( 7103 PWs) bands (ev): -80.1162 -80.1162 -80.1142 -80.1142 -45.8148 -45.8148 -45.8143 -45.8143 -44.1473 -44.1473 -44.1472 -44.1472 -43.9979 -43.9979 -43.9965 -43.9965 -6.7519 -6.7519 -6.7281 -6.7281 -6.6469 -6.6469 -6.6220 -6.6220 4.8775 4.8775 4.8911 4.8911 5.5116 5.5116 5.6363 5.6363 6.0863 6.0863 6.2319 6.2319 6.5134 6.5134 6.6286 6.6286 6.8404 6.8404 6.9106 6.9106 7.3745 7.3745 7.4173 7.4173 7.6034 7.6034 7.7650 7.7650 8.2344 8.2344 8.3850 8.3850 8.6108 8.6108 8.7021 8.7021 8.8708 8.8708 9.1241 9.1241 10.2719 10.2719 10.4515 10.4515 11.1394 11.1394 11.1582 11.1582 11.5597 11.5597 11.6664 11.6664 11.9319 11.9319 11.9992 11.9992 13.6749 13.6749 13.6946 13.6946 13.8017 13.8017 13.8792 13.8792 16.1082 16.1082 16.1138 16.1138 19.0265 19.0265 19.0327 19.0327 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 0.5196-0.0000 ( 7100 PWs) bands (ev): -80.1159 -80.1159 -80.1139 -80.1139 -45.8155 -45.8155 -45.8150 -45.8150 -44.1483 -44.1483 -44.1483 -44.1483 -43.9985 -43.9985 -43.9970 -43.9970 -6.7612 -6.7612 -6.6682 -6.6682 -6.6628 -6.6628 -6.5666 -6.5666 5.2470 5.2470 5.2663 5.2663 5.3512 5.3512 5.4529 5.4529 5.9618 5.9618 6.1281 6.1281 6.4203 6.4203 6.5246 6.5246 6.8165 6.8165 7.2723 7.2723 7.3100 7.3100 7.4782 7.4782 7.5677 7.5677 7.8955 7.8955 8.1473 8.1473 8.2244 8.2244 8.3949 8.3949 8.4966 8.4966 8.5513 8.5513 9.2957 9.2957 10.2566 10.2566 10.3015 10.3015 11.1072 11.1072 11.1096 11.1096 11.6440 11.6440 11.8738 11.8738 11.8853 11.8853 12.0610 12.0610 13.5509 13.5509 13.7013 13.7013 13.7371 13.7371 13.7580 13.7580 16.8228 16.8228 17.0437 17.0437 19.3117 19.3117 19.3465 19.3465 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 0.0783 ( 7110 PWs) bands (ev): -80.1160 -80.1160 -80.1140 -80.1140 -45.8156 -45.8156 -45.8150 -45.8150 -44.1484 -44.1484 -44.1483 -44.1483 -43.9986 -43.9986 -43.9971 -43.9971 -6.7487 -6.7487 -6.7134 -6.7134 -6.6168 -6.6168 -6.5799 -6.5799 5.1588 5.1588 5.1713 5.1713 5.5284 5.5284 5.6065 5.6065 6.0021 6.0021 6.0479 6.0479 6.3014 6.3014 6.3367 6.3367 6.9673 6.9673 7.1788 7.1788 7.5042 7.5042 7.5513 7.5513 7.6261 7.6261 7.7627 7.7627 8.1216 8.1216 8.1667 8.1667 8.3147 8.3147 8.4452 8.4452 8.8218 8.8218 9.1691 9.1691 10.2692 10.2692 10.3121 10.3121 11.1066 11.1066 11.1078 11.1078 11.6624 11.6624 11.7702 11.7702 11.9817 11.9817 12.0511 12.0511 13.5687 13.5687 13.6367 13.6367 13.7559 13.7559 13.7743 13.7743 16.8809 16.8809 16.9913 16.9913 19.3212 19.3212 19.3402 19.3402 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 0.1155-0.0783 ( 7141 PWs) bands (ev): -80.1243 -80.1243 -80.1223 -80.1223 -45.7880 -45.7880 -45.7874 -45.7874 -44.0989 -44.0989 -44.0988 -44.0988 -43.9932 -43.9932 -43.9917 -43.9917 -8.2394 -8.2394 -8.2007 -8.2007 -6.5117 -6.5117 -6.4451 -6.4451 4.4321 4.4321 4.8960 4.8960 5.8649 5.8649 5.9120 5.9120 6.2362 6.2362 6.2825 6.2825 6.3165 6.3165 6.3187 6.3187 7.4478 7.4478 7.4686 7.4686 7.6209 7.6209 7.9975 7.9975 7.9999 7.9999 8.1252 8.1252 8.3307 8.3307 8.4129 8.4129 8.4510 8.4510 8.6823 8.6823 9.3325 9.3325 9.5691 9.5691 9.5969 9.5969 9.8058 9.8058 11.0214 11.0214 11.0444 11.0444 11.1335 11.1335 11.1596 11.1596 11.5308 11.5308 11.9417 11.9417 13.6678 13.6678 13.7854 13.7854 14.1982 14.1982 14.3045 14.3045 14.3648 14.3648 14.3877 14.3877 17.8365 17.8365 18.4042 18.4042 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 0.2309-0.0783 ( 7107 PWs) bands (ev): -80.1219 -80.1219 -80.1199 -80.1199 -45.7947 -45.7947 -45.7941 -45.7941 -44.1113 -44.1113 -44.1112 -44.1112 -43.9943 -43.9943 -43.9928 -43.9928 -7.9267 -7.9267 -7.8870 -7.8870 -6.5150 -6.5150 -6.4531 -6.4531 4.7090 4.7090 5.0425 5.0425 5.5368 5.5368 5.6100 5.6100 6.4115 6.4115 6.4737 6.4737 6.6765 6.6765 6.6965 6.6965 7.1788 7.1788 7.3697 7.3697 7.5023 7.5023 7.7659 7.7659 8.1247 8.1247 8.2669 8.2669 8.3200 8.3200 8.4657 8.4657 8.5461 8.5461 8.7050 8.7050 8.9342 8.9342 9.0267 9.0267 9.1839 9.1839 9.4272 9.4272 11.1147 11.1147 11.1653 11.1653 11.4892 11.4892 11.5111 11.5111 11.6260 11.6260 11.9233 11.9233 13.0776 13.0776 13.3785 13.3785 14.1712 14.1712 14.1979 14.1979 14.2390 14.2390 14.6038 14.6038 18.9692 18.9692 19.3940 19.3940 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 0.3464-0.0783 ( 7109 PWs) bands (ev): -80.1196 -80.1196 -80.1176 -80.1176 -45.8033 -45.8033 -45.8027 -45.8027 -44.1269 -44.1269 -44.1268 -44.1268 -43.9955 -43.9955 -43.9940 -43.9940 -7.4970 -7.4970 -7.4556 -7.4556 -6.5377 -6.5377 -6.4815 -6.4815 4.8628 4.8628 4.9634 4.9634 5.4058 5.4058 5.7781 5.7781 6.2899 6.2899 6.4772 6.4772 6.5952 6.5952 6.6548 6.6548 6.7086 6.7086 6.7300 6.7300 7.6893 7.6893 7.8906 7.8906 7.9844 7.9844 8.1821 8.1821 8.4540 8.4540 8.5065 8.5065 8.7860 8.7860 8.8181 8.8181 9.0371 9.0371 9.2255 9.2255 9.4904 9.4904 9.5875 9.5875 11.1068 11.1068 11.2025 11.2025 11.5661 11.5661 11.5854 11.5854 11.6814 11.6814 11.8010 11.8010 12.6037 12.6037 13.0652 13.0652 14.1358 14.1358 14.1927 14.1927 14.3691 14.3691 14.8329 14.8329 20.3162 20.3162 20.6189 20.6189 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 0.4619-0.0783 ( 7106 PWs) bands (ev): -80.1176 -80.1176 -80.1156 -80.1156 -45.8103 -45.8103 -45.8097 -45.8097 -44.1397 -44.1397 -44.1396 -44.1396 -43.9961 -43.9961 -43.9946 -43.9946 -7.0755 -7.0755 -7.0320 -7.0320 -6.6042 -6.6042 -6.5535 -6.5535 4.6392 4.6392 4.6781 4.6781 5.4661 5.4661 5.6937 5.6937 6.0814 6.0814 6.3225 6.3225 6.4725 6.4725 6.4833 6.4833 6.7369 6.7369 6.8298 6.8298 7.6744 7.6744 7.7557 7.7557 7.8020 7.8020 8.0293 8.0293 8.2310 8.2310 8.6901 8.6901 8.8935 8.8935 9.0908 9.0908 9.3081 9.3081 9.3315 9.3315 10.0563 10.0563 10.3939 10.3939 11.2121 11.2121 11.2878 11.2878 11.4411 11.4411 11.4516 11.4516 11.6920 11.6920 11.7226 11.7226 12.8949 12.8949 13.2628 13.2628 14.1990 14.1990 14.2574 14.2574 14.4818 14.4818 14.8849 14.8849 19.9782 19.9782 20.2081 20.2081 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 0.2887-0.0783 ( 7114 PWs) bands (ev): -80.1205 -80.1205 -80.1185 -80.1185 -45.8003 -45.8003 -45.7997 -45.7997 -44.1214 -44.1214 -44.1214 -44.1214 -43.9953 -43.9953 -43.9938 -43.9938 -7.6548 -7.6548 -7.6141 -7.6141 -6.5241 -6.5241 -6.4659 -6.4659 4.8817 4.8817 5.0304 5.0304 5.4446 5.4446 5.7182 5.7182 6.3768 6.3768 6.4745 6.4745 6.7315 6.7315 6.8444 6.8444 6.9389 6.9389 7.0704 7.0704 7.4634 7.4634 7.6648 7.6648 7.8603 7.8603 8.1191 8.1191 8.3553 8.3553 8.4063 8.4063 8.6673 8.6673 8.7519 8.7519 8.9694 8.9694 9.1499 9.1499 9.3994 9.3994 9.4202 9.4202 11.2188 11.2188 11.2732 11.2732 11.5023 11.5023 11.5500 11.5500 11.7557 11.7557 11.8704 11.8704 12.8706 12.8706 13.1750 13.1750 13.8058 13.8058 13.9967 13.9967 14.5355 14.5355 14.7804 14.7804 19.9227 19.9227 20.2133 20.2133 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 0.4041-0.0783 ( 7105 PWs) bands (ev): -80.1182 -80.1182 -80.1162 -80.1162 -45.8080 -45.8080 -45.8074 -45.8074 -44.1354 -44.1354 -44.1354 -44.1354 -43.9962 -43.9962 -43.9947 -43.9947 -7.2306 -7.2306 -7.1880 -7.1880 -6.5623 -6.5623 -6.5093 -6.5093 4.8513 4.8513 4.9201 4.9201 5.4610 5.4610 5.7254 5.7254 6.1286 6.1286 6.2483 6.2483 6.6365 6.6365 6.6708 6.6708 6.7681 6.7681 6.8260 6.8260 7.5756 7.5756 7.7562 7.7562 7.8619 7.8619 7.9073 7.9073 8.3170 8.3170 8.4520 8.4520 8.7663 8.7663 8.8622 8.8622 8.9963 8.9963 9.1110 9.1110 9.9694 9.9694 10.2606 10.2606 11.3025 11.3025 11.3162 11.3162 11.5134 11.5134 11.5470 11.5470 11.6764 11.6764 11.7655 11.7655 12.7828 12.7828 13.1647 13.1647 13.8880 13.8880 14.0399 14.0399 14.6784 14.6784 14.9678 14.9678 21.1580 21.1580 21.2490 21.2490 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 0.5196-0.0783 ( 7118 PWs) bands (ev): -80.1170 -80.1170 -80.1150 -80.1150 -45.8129 -45.8129 -45.8123 -45.8123 -44.1442 -44.1442 -44.1441 -44.1441 -43.9968 -43.9968 -43.9953 -43.9953 -6.8825 -6.8825 -6.8398 -6.8398 -6.6529 -6.6529 -6.6068 -6.6068 4.6204 4.6204 4.6341 4.6341 5.4989 5.4989 5.6693 5.6693 6.0871 6.0871 6.3425 6.3425 6.5397 6.5397 6.5486 6.5486 6.7553 6.7553 6.8530 6.8530 7.4755 7.4755 7.6408 7.6408 7.7554 7.7554 7.7978 7.7978 8.2123 8.2123 8.5985 8.5985 8.8696 8.8696 8.9609 8.9609 9.1937 9.1937 9.2414 9.2414 10.2636 10.2636 10.5834 10.5834 11.2139 11.2139 11.2881 11.2881 11.4197 11.4197 11.4735 11.4735 11.7879 11.7879 11.8207 11.8207 13.5055 13.5055 13.6083 13.6083 14.0389 14.0389 14.1219 14.1219 14.8522 14.8522 15.0605 15.0605 19.1918 19.1918 19.3771 19.3771 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 0.4619-0.0783 ( 7121 PWs) bands (ev): -80.1171 -80.1171 -80.1151 -80.1151 -45.8128 -45.8128 -45.8122 -45.8122 -44.1436 -44.1436 -44.1435 -44.1435 -43.9976 -43.9976 -43.9961 -43.9961 -6.9467 -6.9467 -6.9031 -6.9031 -6.5921 -6.5921 -6.5430 -6.5430 4.9647 4.9647 4.9980 4.9980 5.4777 5.4777 5.5934 5.5934 6.0852 6.0852 6.2956 6.2956 6.5120 6.5120 6.6143 6.6143 6.9394 6.9394 6.9696 6.9696 7.3242 7.3242 7.4736 7.4736 7.7190 7.7190 7.8080 7.8080 8.1979 8.1979 8.2882 8.2882 8.5671 8.5671 8.6649 8.6649 8.8521 8.8521 9.1310 9.1310 10.2621 10.2621 10.4340 10.4340 11.2926 11.2926 11.3519 11.3519 11.4939 11.4939 11.5700 11.5700 11.9108 11.9108 11.9285 11.9285 13.3896 13.3896 13.5488 13.5488 13.7064 13.7064 13.8040 13.8040 15.3227 15.3227 15.4828 15.4828 20.5038 20.5038 20.6256 20.6256 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 the Fermi energy is 12.2389 ev ! total energy = -860.14598033 Ry Harris-Foulkes estimate = -860.14598033 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -520.53923704 Ry hartree contribution = 317.82707832 Ry xc contribution = -132.44250661 Ry ewald contribution = -524.99131497 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 16 iterations Writing output data file CoAgO2.save init_run : 2.74s CPU 2.83s WALL ( 1 calls) electrons : 133.92s CPU 135.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.61s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 116.91s CPU 118.46s WALL ( 16 calls) sum_band : 15.97s CPU 16.22s WALL ( 16 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.03s CPU 0.04s WALL ( 17 calls) newd : 0.97s CPU 0.98s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.51s WALL ( 1188 calls) cegterg : 110.88s CPU 112.21s WALL ( 576 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.73s WALL ( 576 calls) addusdens : 0.40s CPU 0.42s WALL ( 16 calls) Called by *egterg: h_psi : 63.65s CPU 64.49s WALL ( 2064 calls) s_psi : 6.93s CPU 6.93s WALL ( 2064 calls) g_psi : 0.22s CPU 0.21s WALL ( 1452 calls) cdiaghg : 24.82s CPU 25.11s WALL ( 2028 calls) cegterg:over : 5.70s CPU 5.65s WALL ( 1452 calls) cegterg:upda : 4.39s CPU 4.42s WALL ( 1452 calls) cegterg:last : 1.97s CPU 1.99s WALL ( 576 calls) cdiaghg:chol : 1.45s CPU 1.48s WALL ( 2028 calls) cdiaghg:inve : 1.06s CPU 1.09s WALL ( 2028 calls) cdiaghg:para : 1.86s CPU 1.86s WALL ( 4056 calls) Called by h_psi: h_psi:vloc : 50.60s CPU 51.44s WALL ( 2064 calls) h_psi:vnl : 12.68s CPU 12.75s WALL ( 2064 calls) add_vuspsi : 6.72s CPU 6.69s WALL ( 2064 calls) General routines calbec : 8.40s CPU 8.53s WALL ( 2640 calls) fft : 0.12s CPU 0.10s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 57.09s CPU 58.18s WALL ( 653320 calls) interpolate : 0.07s CPU 0.05s WALL ( 132 calls) Parallel routines fft_scatter : 26.21s CPU 26.67s WALL ( 653963 calls) PWSCF : 2m22.07s CPU 2m25.75s WALL This run was terminated on: 18:20:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=