Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 30 8 2078 910 138 Max 53 31 9 2085 926 143 Sum 1891 1099 313 74945 33111 5077 bravais-lattice index = 14 lattice parameter (alat) = 9.2026 a.u. unit-cell volume = 760.0166 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 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)= 9.202588 celldm(2)= 1.000000 celldm(3)= 1.126063 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 1.126063 ) 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 0.888050 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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) As 5.00 74.92160 As( 1.00) Pb 14.00 207.20000 Pb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1776100), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3552200), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1776100), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3552200), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1776100), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3552200), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1776100), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3552200), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1776100), wk = 0.0244898 k( 15) = ( 0.1428571 0.2474358 0.3552200), wk = 0.0244898 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1776100), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3552200), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1776100), wk = 0.0244898 k( 21) = ( 0.1428571 0.5773503 0.3552200), wk = 0.0244898 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1776100), wk = 0.0244898 k( 24) = ( 0.2857143 0.4948717 0.3552200), wk = 0.0244898 k( 25) = ( -0.1428571 -0.2474358 0.1776100), wk = 0.0244898 k( 26) = ( -0.1428571 -0.2474358 0.3552200), wk = 0.0244898 k( 27) = ( -0.1428571 -0.4123930 0.1776100), wk = 0.0489796 k( 28) = ( -0.1428571 -0.4123930 0.3552200), wk = 0.0489796 k( 29) = ( -0.1428571 -0.5773503 0.1776100), wk = 0.0244898 k( 30) = ( -0.1428571 -0.5773503 0.3552200), wk = 0.0244898 k( 31) = ( -0.2857143 -0.4948717 0.1776100), wk = 0.0244898 k( 32) = ( -0.2857143 -0.4948717 0.3552200), wk = 0.0244898 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0244898 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0244898 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0244898 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0244898 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0244898 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0244898 k( 25) = ( -0.1428571 -0.1428571 0.2000000), wk = 0.0244898 k( 26) = ( -0.1428571 -0.1428571 0.4000000), wk = 0.0244898 k( 27) = ( -0.1428571 -0.2857143 0.2000000), wk = 0.0489796 k( 28) = ( -0.1428571 -0.2857143 0.4000000), wk = 0.0489796 k( 29) = ( -0.1428571 -0.4285714 0.2000000), wk = 0.0244898 k( 30) = ( -0.1428571 -0.4285714 0.4000000), wk = 0.0244898 k( 31) = ( -0.2857143 -0.2857143 0.2000000), wk = 0.0244898 k( 32) = ( -0.2857143 -0.2857143 0.4000000), wk = 0.0244898 Dense grid: 74945 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 33111 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 244, 72) NL pseudopotentials 0.27 Mb ( 122, 146) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2082) G-vector shells 0.01 Mb ( 903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 244, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.32 Mb ( 146, 2, 72) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.99851, renormalised to 60.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 8.0 secs total energy = -368.74175024 Ry Harris-Foulkes estimate = -370.69045502 Ry estimated scf accuracy < 2.58703747 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 3.6 total cpu time spent up to now is 14.7 secs total energy = -369.65542504 Ry Harris-Foulkes estimate = -371.10024838 Ry estimated scf accuracy < 3.05653619 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 1.2 total cpu time spent up to now is 18.4 secs total energy = -369.76684426 Ry Harris-Foulkes estimate = -369.92621373 Ry estimated scf accuracy < 0.42751792 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 4.0 total cpu time spent up to now is 25.5 secs total energy = -370.27903508 Ry Harris-Foulkes estimate = -370.29501691 Ry estimated scf accuracy < 0.20746422 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.1 total cpu time spent up to now is 29.2 secs total energy = -370.23420625 Ry Harris-Foulkes estimate = -370.28037328 Ry estimated scf accuracy < 0.16666628 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.8 secs total energy = -370.22896393 Ry Harris-Foulkes estimate = -370.24024497 Ry estimated scf accuracy < 0.05932835 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-05, avg # of iterations = 3.1 total cpu time spent up to now is 37.6 secs total energy = -370.22943879 Ry Harris-Foulkes estimate = -370.23536956 Ry estimated scf accuracy < 0.01693643 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -370.23298054 Ry Harris-Foulkes estimate = -370.23325449 Ry estimated scf accuracy < 0.00084092 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 5.1 total cpu time spent up to now is 50.4 secs total energy = -370.23355166 Ry Harris-Foulkes estimate = -370.23354846 Ry estimated scf accuracy < 0.00001159 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 4.0 total cpu time spent up to now is 58.1 secs total energy = -370.23353362 Ry Harris-Foulkes estimate = -370.23358397 Ry estimated scf accuracy < 0.00010295 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 4.0 total cpu time spent up to now is 65.5 secs total energy = -370.23355403 Ry Harris-Foulkes estimate = -370.23355422 Ry estimated scf accuracy < 0.00000052 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-10, avg # of iterations = 1.8 total cpu time spent up to now is 69.4 secs total energy = -370.23355413 Ry Harris-Foulkes estimate = -370.23355408 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 4.0 total cpu time spent up to now is 76.3 secs total energy = -370.23355417 Ry Harris-Foulkes estimate = -370.23355419 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 79.9 secs total energy = -370.23355409 Ry Harris-Foulkes estimate = -370.23355417 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.5 total cpu time spent up to now is 85.4 secs total energy = -370.23355411 Ry Harris-Foulkes estimate = -370.23355411 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 89.9 secs total energy = -370.23355410 Ry Harris-Foulkes estimate = -370.23355411 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 3.9 total cpu time spent up to now is 96.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4109 PWs) bands (ev): -14.6759 -14.6759 -11.5083 -11.5083 -11.4825 -11.4825 -11.3233 -11.3233 -10.0256 -10.0256 -10.0178 -10.0178 -9.3430 -9.3430 -9.2856 -9.2856 -6.8134 -6.8134 -6.7777 -6.7777 -6.7446 -6.7446 -5.3000 -5.3000 -1.8347 -1.8347 -0.0611 -0.0611 1.2197 1.2197 1.2841 1.2841 1.3208 1.3208 1.3824 1.3824 3.3573 3.3573 4.0250 4.0250 4.5463 4.5463 4.5617 4.5617 4.6766 4.6766 4.7970 4.7970 4.9475 4.9475 5.6476 5.6476 5.6782 5.6782 5.7021 5.7021 5.9233 5.9233 5.9447 5.9447 11.1842 11.1842 11.7387 11.7387 11.8647 11.8647 13.3652 13.3652 13.8827 13.8827 16.2082 16.2082 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 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 0.1776 ( 4103 PWs) bands (ev): -14.6657 -14.6657 -11.4923 -11.4923 -11.4655 -11.4655 -11.3555 -11.3555 -10.0874 -10.0874 -10.0791 -10.0791 -9.3068 -9.3068 -9.2428 -9.2428 -6.8081 -6.8081 -6.7544 -6.7544 -6.7307 -6.7307 -5.2959 -5.2959 -1.5468 -1.5468 -0.0793 -0.0793 1.0435 1.0435 1.1231 1.1231 1.3488 1.3488 1.4094 1.4094 2.1860 2.1860 4.3275 4.3275 4.5771 4.5771 4.5857 4.5857 5.0052 5.0052 5.1390 5.1390 5.2040 5.2040 5.6558 5.6558 5.6836 5.6836 5.9558 5.9558 5.9643 5.9643 5.9761 5.9761 10.6506 10.6506 11.8554 11.8554 11.8849 11.8849 13.6001 13.6001 13.6280 13.6280 15.7245 15.7245 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 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 0.3552 ( 4156 PWs) bands (ev): -14.6489 -14.6489 -11.4647 -11.4647 -11.4362 -11.4362 -11.4072 -11.4072 -10.1783 -10.1783 -10.1698 -10.1698 -9.2583 -9.2583 -9.1844 -9.1844 -6.8028 -6.8028 -6.7164 -6.7164 -6.7045 -6.7045 -5.2893 -5.2893 -0.8033 -0.8033 -0.1087 -0.1087 0.7966 0.7966 0.8475 0.8475 0.9341 0.9341 1.3406 1.3406 1.3961 1.3961 4.4542 4.4542 4.6229 4.6229 4.6247 4.6247 5.2203 5.2203 5.4410 5.4410 5.4681 5.4681 5.6316 5.6316 5.6633 5.6633 5.9685 5.9685 5.9929 5.9929 6.9204 6.9204 9.9169 9.9169 11.6277 11.6277 12.0551 12.0551 13.2493 13.2493 14.2417 14.2417 15.0071 15.0071 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 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 0.1650-0.0000 ( 4113 PWs) bands (ev): -14.5778 -14.5778 -11.7320 -11.7320 -11.5292 -11.5292 -11.2576 -11.2576 -10.0840 -10.0840 -10.0484 -10.0484 -9.3344 -9.3344 -9.2665 -9.2665 -6.8130 -6.8130 -6.7732 -6.7732 -6.7385 -6.7385 -4.9745 -4.9745 -1.7831 -1.7831 -0.1042 -0.1042 1.0986 1.0986 1.2131 1.2131 1.3484 1.3484 1.6981 1.6981 2.8533 2.8533 3.8811 3.8811 4.4262 4.4262 4.5067 4.5067 4.7031 4.7031 4.9824 4.9824 5.2363 5.2363 5.4110 5.4110 5.6731 5.6731 5.7304 5.7304 5.9947 5.9947 6.0539 6.0539 11.1450 11.1450 11.8022 11.8022 11.8848 11.8848 13.4960 13.4960 13.6693 13.6693 15.8285 15.8285 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 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 0.1650 0.1776 ( 4126 PWs) bands (ev): -14.5684 -14.5684 -11.7206 -11.7206 -11.5161 -11.5161 -11.2874 -11.2874 -10.1568 -10.1568 -10.0562 -10.0562 -9.3224 -9.3224 -9.2299 -9.2299 -6.8106 -6.8106 -6.7600 -6.7600 -6.7225 -6.7225 -4.9757 -4.9757 -1.5188 -1.5188 -0.1169 -0.1169 0.8389 0.8389 1.1507 1.1507 1.3162 1.3162 1.6861 1.6861 2.3571 2.3571 4.0008 4.0008 4.3158 4.3158 4.5711 4.5711 4.8532 4.8532 5.0967 5.0967 5.3556 5.3556 5.4303 5.4303 5.6431 5.6431 5.9364 5.9364 6.0615 6.0615 6.3065 6.3065 10.7592 10.7592 11.6982 11.6982 12.0099 12.0099 13.4386 13.4386 13.8104 13.8104 15.5834 15.5834 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 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 0.1650 0.3552 ( 4132 PWs) bands (ev): -14.5530 -14.5530 -11.7001 -11.7001 -11.4962 -11.4962 -11.3350 -11.3350 -10.2082 -10.2082 -10.1348 -10.1348 -9.2778 -9.2778 -9.1972 -9.1972 -6.8050 -6.8050 -6.7305 -6.7305 -6.7060 -6.7060 -4.9778 -4.9778 -0.8602 -0.8602 -0.1369 -0.1369 0.2887 0.2887 0.9813 0.9813 1.3119 1.3119 1.5586 1.5586 1.7212 1.7212 4.0919 4.0919 4.4511 4.4511 4.6513 4.6513 5.1579 5.1579 5.1901 5.1901 5.4201 5.4201 5.5145 5.5145 5.5723 5.5723 5.9748 5.9748 6.0484 6.0484 6.9675 6.9675 10.2712 10.2712 11.4853 11.4853 12.1297 12.1297 13.2506 13.2506 14.2476 14.2476 15.0811 15.0811 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 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 0.3299-0.0000 ( 4119 PWs) bands (ev): -14.2986 -14.2986 -12.2858 -12.2858 -11.5835 -11.5835 -11.1155 -11.1155 -10.2277 -10.2277 -10.1058 -10.1058 -9.3220 -9.3220 -9.2348 -9.2348 -6.8121 -6.8121 -6.7627 -6.7627 -6.7186 -6.7186 -4.2067 -4.2067 -1.6649 -1.6649 -0.0321 -0.0321 0.8907 0.8907 0.9307 0.9307 1.2542 1.2542 2.2328 2.2328 2.3117 2.3117 3.3090 3.3090 4.2723 4.2723 4.5427 4.5427 4.7548 4.7548 5.0561 5.0561 5.1426 5.1426 5.2543 5.2543 5.8779 5.8779 5.8837 5.8837 6.0835 6.0835 6.4429 6.4429 10.9636 10.9636 11.8180 11.8180 11.9304 11.9304 13.1009 13.1009 14.0092 14.0092 15.5085 15.5085 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 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 0.3299 0.1776 ( 4131 PWs) bands (ev): -14.2918 -14.2918 -12.2779 -12.2779 -11.5812 -11.5812 -11.1330 -11.1330 -10.2644 -10.2644 -10.0884 -10.0884 -9.3304 -9.3304 -9.2247 -9.2247 -6.8138 -6.8138 -6.7595 -6.7595 -6.7148 -6.7148 -4.2156 -4.2156 -1.4726 -1.4726 -0.0624 -0.0624 0.4319 0.4319 1.1498 1.1498 1.3611 1.3611 2.1180 2.1180 2.4362 2.4362 3.3504 3.3504 4.0735 4.0735 4.3931 4.3931 4.8214 4.8214 5.0580 5.0580 5.1647 5.1647 5.3721 5.3721 5.8272 5.8272 5.9188 5.9188 6.0658 6.0658 6.6733 6.6733 10.8709 10.8709 11.5371 11.5371 12.0943 12.0943 13.2344 13.2344 14.1267 14.1267 15.4029 15.4029 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 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 0.3299 0.3552 ( 4128 PWs) bands (ev): -14.2807 -14.2807 -12.2644 -12.2644 -11.5791 -11.5791 -11.1606 -11.1606 -10.2951 -10.2951 -10.0958 -10.0958 -9.3161 -9.3161 -9.2288 -9.2288 -6.8131 -6.8131 -6.7501 -6.7501 -6.7161 -6.7161 -4.2296 -4.2296 -1.0426 -1.0426 -0.2542 -0.2542 0.1161 0.1161 1.2624 1.2624 1.4427 1.4427 1.8936 1.8936 2.4698 2.4698 3.3794 3.3794 3.9231 3.9231 4.4989 4.4989 4.8097 4.8097 5.1041 5.1041 5.2159 5.2159 5.3727 5.3727 5.7843 5.7843 5.9423 5.9423 6.0426 6.0426 6.8939 6.8939 10.8144 10.8144 11.3640 11.3640 12.1158 12.1158 13.3782 13.3782 14.2598 14.2598 15.3261 15.3261 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 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 0.4949-0.0000 ( 4152 PWs) bands (ev): -13.9288 -13.9288 -12.8499 -12.8499 -11.6188 -11.6188 -10.9755 -10.9755 -10.3671 -10.3671 -10.1495 -10.1495 -9.3169 -9.3169 -9.2177 -9.2177 -6.8115 -6.8115 -6.7536 -6.7536 -6.7019 -6.7019 -3.4755 -3.4755 -1.5574 -1.5574 0.1220 0.1220 0.2301 0.2301 0.9921 0.9921 1.2845 1.2845 1.8610 1.8610 2.2708 2.2708 3.4852 3.4852 4.1223 4.1223 4.3560 4.3560 4.3833 4.3833 5.0178 5.0178 5.4353 5.4353 5.4529 5.4529 5.7297 5.7297 5.9658 5.9658 6.1526 6.1526 6.9217 6.9217 10.7238 10.7238 11.8126 11.8126 11.9177 11.9177 12.7576 12.7576 14.2454 14.2454 15.5216 15.5216 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 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 0.4949 0.1776 ( 4137 PWs) bands (ev): -13.9268 -13.9268 -12.8399 -12.8399 -11.6265 -11.6265 -10.9664 -10.9664 -10.4005 -10.4005 -10.1183 -10.1183 -9.3262 -9.3262 -9.2314 -9.2314 -6.8141 -6.8141 -6.7522 -6.7522 -6.7162 -6.7162 -3.4855 -3.4855 -1.4697 -1.4697 -0.2169 -0.2169 0.4543 0.4543 1.0955 1.0955 1.4046 1.4046 1.8802 1.8802 2.3867 2.3867 3.4692 3.4692 3.7963 3.7963 4.1517 4.1517 4.7436 4.7436 5.1053 5.1053 5.2356 5.2356 5.4851 5.4851 5.7476 5.7476 5.9738 5.9738 6.1128 6.1128 6.7508 6.7508 10.8751 10.8751 11.4910 11.4910 12.0965 12.0965 13.0928 13.0928 14.2351 14.2351 15.5444 15.5444 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 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 0.4949 0.3552 ( 4138 PWs) bands (ev): -13.9235 -13.9235 -12.8232 -12.8232 -11.6389 -11.6389 -10.9521 -10.9521 -10.4491 -10.4491 -10.0700 -10.0700 -9.3427 -9.3427 -9.2555 -9.2555 -6.8227 -6.8227 -6.7606 -6.7606 -6.7240 -6.7240 -3.4989 -3.4989 -1.3158 -1.3158 -0.4948 -0.4948 0.5782 0.5782 1.2944 1.2944 1.5716 1.5716 1.6770 1.6770 2.9405 2.9405 3.4063 3.4063 3.4497 3.4497 4.2708 4.2708 4.6154 4.6154 4.8143 4.8143 5.0433 5.0433 5.5713 5.5713 5.8253 5.8253 5.9653 5.9653 6.0471 6.0471 6.7088 6.7088 10.8805 10.8805 11.5571 11.5571 12.0513 12.0513 13.5048 13.5048 14.3689 14.3689 15.5534 15.5534 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 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 = 0.1429 0.2474-0.0000 ( 4138 PWs) bands (ev): -14.3878 -14.3878 -12.1139 -12.1139 -11.5832 -11.5832 -11.1571 -11.1571 -10.2082 -10.2082 -10.0646 -10.0646 -9.3254 -9.3254 -9.2418 -9.2418 -6.8124 -6.8124 -6.7646 -6.7646 -6.7251 -6.7251 -4.4273 -4.4273 -1.7070 -1.7070 -0.0606 -0.0606 0.8914 0.8914 1.0631 1.0631 1.3517 1.3517 2.1533 2.1533 2.2905 2.2905 3.5430 3.5430 4.2199 4.2199 4.5038 4.5038 4.8581 4.8581 5.0210 5.0210 5.1997 5.1997 5.2986 5.2986 5.6951 5.6951 6.0247 6.0247 6.0731 6.0731 6.2277 6.2277 11.0307 11.0307 11.8381 11.8381 11.8968 11.8968 13.2015 13.2015 13.9009 13.9009 15.5103 15.5103 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 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 = 0.1429 0.2474 0.1776 ( 4128 PWs) bands (ev): -14.3804 -14.3804 -12.1188 -12.1188 -11.5631 -11.5631 -11.1828 -11.1828 -10.1719 -10.1719 -10.1155 -10.1155 -9.3379 -9.3379 -9.2280 -9.2280 -6.8164 -6.8164 -6.7729 -6.7729 -6.7166 -6.7166 -4.4209 -4.4209 -1.5032 -1.5032 -0.0791 -0.0791 0.4507 0.4507 1.0642 1.0642 1.4542 1.4542 2.1352 2.1352 2.5748 2.5748 3.3579 3.3579 4.2674 4.2674 4.5362 4.5362 4.8791 4.8791 4.9714 4.9714 5.1420 5.1420 5.3191 5.3191 5.6658 5.6658 6.0015 6.0015 6.0855 6.0855 6.4551 6.4551 10.8791 10.8791 11.6172 11.6172 11.9663 11.9663 13.2702 13.2702 14.1604 14.1604 15.5808 15.5809 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 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 = 0.1429 0.2474 0.3552 ( 4135 PWs) bands (ev): -14.3677 -14.3677 -12.1031 -12.1031 -11.5565 -11.5565 -11.2163 -11.2163 -10.2367 -10.2367 -10.1220 -10.1220 -9.3050 -9.3050 -9.2260 -9.2260 -6.8098 -6.8098 -6.7500 -6.7500 -6.7201 -6.7201 -4.4357 -4.4357 -1.0165 -1.0165 -0.0943 -0.0943 -0.0274 -0.0274 1.2456 1.2456 1.2960 1.2960 2.1235 2.1235 2.1524 2.1524 3.3768 3.3768 4.4143 4.4143 4.4830 4.4830 4.9569 4.9569 4.9999 4.9999 5.2899 5.2899 5.4193 5.4193 5.6377 5.6377 5.9619 5.9619 6.0797 6.0797 6.7715 6.7715 10.7846 10.7846 11.3833 11.3833 12.0260 12.0260 13.3386 13.3386 14.3290 14.3290 15.2974 15.2974 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 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 = 0.1429 0.4124-0.0000 ( 4143 PWs) bands (ev): -14.0418 -14.0418 -12.6706 -12.6706 -11.6485 -11.6485 -11.0061 -11.0061 -10.3917 -10.3917 -10.0694 -10.0694 -9.3193 -9.3193 -9.2216 -9.2216 -6.8117 -6.8117 -6.7512 -6.7512 -6.7088 -6.7088 -3.6275 -3.6275 -1.6647 -1.6647 0.1521 0.1521 0.4308 0.4308 0.7863 0.7863 1.4310 1.4310 2.0727 2.0727 2.3471 2.3471 3.0260 3.0260 4.0518 4.0518 4.3280 4.3280 4.9436 4.9436 5.1493 5.1493 5.2800 5.2800 5.3726 5.3726 5.7777 5.7777 5.9442 5.9442 6.0913 6.0913 6.7729 6.7729 10.8238 10.8238 11.7729 11.7729 11.9316 11.9316 12.7471 12.7471 14.1086 14.1086 15.5626 15.5626 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 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 = 0.1429 0.4124 0.1776 ( 4149 PWs) bands (ev): -14.0387 -14.0387 -12.6736 -12.6736 -11.6468 -11.6468 -11.0059 -11.0059 -10.3536 -10.3536 -10.0687 -10.0687 -9.3426 -9.3426 -9.2436 -9.2436 -6.8206 -6.8206 -6.7740 -6.7740 -6.7218 -6.7218 -3.6098 -3.6098 -1.5420 -1.5420 -0.1067 -0.1067 0.1996 0.1996 0.9284 0.9284 1.6459 1.6459 2.2548 2.2548 2.6220 2.6220 3.0768 3.0768 4.2652 4.2652 4.3534 4.3534 4.6525 4.6525 4.9302 4.9302 5.2110 5.2110 5.3134 5.3134 5.7656 5.7656 6.0018 6.0018 6.0349 6.0349 6.4455 6.4455 11.0208 11.0208 11.5584 11.5584 11.9111 11.9111 13.0282 13.0282 14.2991 14.2991 15.6980 15.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4124 0.3552 ( 4134 PWs) bands (ev): -14.0311 -14.0311 -12.6627 -12.6627 -11.6450 -11.6450 -11.0116 -11.0116 -10.3889 -10.3889 -10.0580 -10.0580 -9.3389 -9.3389 -9.2628 -9.2628 -6.8207 -6.8207 -6.7708 -6.7708 -6.7319 -6.7319 -3.6316 -3.6316 -1.3134 -1.3134 -0.3756 -0.3756 0.1998 0.1998 1.1952 1.1952 1.6458 1.6458 2.2491 2.2491 2.7943 2.7943 3.0930 3.0930 3.6734 3.6734 4.4686 4.4686 4.6788 4.6788 4.9008 4.9008 5.1868 5.1868 5.3851 5.3851 5.7758 5.7758 5.9913 5.9913 6.0148 6.0148 6.4680 6.4680 11.0283 11.0283 11.4877 11.4877 11.9790 11.9790 13.4032 13.4032 14.3608 14.3608 15.5622 15.5622 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 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 = 0.1429 0.5774-0.0000 ( 4148 PWs) bands (ev): -13.7574 -13.7574 -13.0424 -13.0424 -11.6762 -11.6762 -10.9077 -10.9077 -10.5023 -10.5023 -10.0693 -10.0693 -9.3181 -9.3181 -9.2159 -9.2159 -6.8116 -6.8116 -6.7445 -6.7445 -6.7025 -6.7025 -3.1517 -3.1517 -1.7172 -1.7172 0.0341 0.0341 0.2763 0.2763 0.8740 0.8740 1.6345 1.6345 1.7573 1.7573 2.1476 2.1476 3.0837 3.0837 3.8227 3.8227 4.4827 4.4827 4.8365 4.8365 5.1150 5.1150 5.4722 5.4722 5.5268 5.5268 5.6570 5.6570 5.9165 5.9165 6.1502 6.1502 6.9836 6.9836 10.7228 10.7228 11.7645 11.7645 11.8845 11.8845 12.5481 12.5481 14.1254 14.1254 15.6946 15.6946 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 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 = 0.1429 0.5774 0.1776 ( 4139 PWs) bands (ev): -13.7590 -13.7590 -13.0405 -13.0405 -11.6840 -11.6840 -10.8788 -10.8788 -10.4839 -10.4839 -10.0454 -10.0454 -9.3414 -9.3414 -9.2559 -9.2559 -6.8213 -6.8213 -6.7715 -6.7715 -6.7274 -6.7274 -3.1256 -3.1256 -1.6292 -1.6292 -0.4139 -0.4139 0.4072 0.4072 0.8804 0.8804 1.7598 1.7598 1.9945 1.9945 2.6362 2.6362 3.0593 3.0593 4.2015 4.2015 4.4680 4.4680 4.5092 4.5092 5.0471 5.0471 5.1202 5.1202 5.5408 5.5408 5.6609 5.6609 5.9610 5.9610 6.1523 6.1523 6.2521 6.2521 11.0794 11.0794 11.6282 11.6282 11.8589 11.8589 12.8305 12.8305 14.2751 14.2751 15.8514 15.8514 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 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 = 0.1429 0.5774 0.3552 ( 4136 PWs) bands (ev): -13.7577 -13.7577 -13.0265 -13.0265 -11.6831 -11.6831 -10.8576 -10.8576 -10.5213 -10.5213 -10.0314 -10.0314 -9.3553 -9.3553 -9.2784 -9.2784 -6.8278 -6.8278 -6.7781 -6.7781 -6.7354 -6.7354 -3.1401 -3.1401 -1.5729 -1.5729 -0.5288 -0.5288 0.5588 0.5588 0.9405 0.9405 1.9097 1.9097 2.0418 2.0418 3.0322 3.0322 3.1379 3.1379 3.5390 3.5390 4.4814 4.4814 4.5830 4.5830 4.7071 4.7071 4.9634 4.9634 5.6103 5.6103 5.7766 5.7766 5.9749 5.9749 6.0961 6.0961 6.2164 6.2164 10.9741 10.9741 11.6050 11.6050 12.0508 12.0508 13.3988 13.3988 14.3442 14.3442 15.6303 15.6303 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 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 = 0.2857 0.4949-0.0000 ( 4156 PWs) bands (ev): -13.6603 -13.6603 -13.1307 -13.1307 -11.7301 -11.7301 -10.8464 -10.8464 -10.6071 -10.6071 -10.0051 -10.0051 -9.3205 -9.3205 -9.2169 -9.2169 -6.8118 -6.8118 -6.7347 -6.7347 -6.7078 -6.7078 -2.8699 -2.8699 -2.0020 -2.0020 -0.0055 -0.0055 0.4792 0.4792 0.7063 0.7063 1.7539 1.7539 1.9628 1.9628 2.2568 2.2568 2.4593 2.4593 3.6028 3.6028 4.7180 4.7180 5.1207 5.1207 5.3307 5.3307 5.3777 5.3777 5.4507 5.4507 5.7608 5.7608 5.8946 5.8946 6.0215 6.0215 6.9619 6.9619 10.7972 10.7972 11.6543 11.6543 11.8985 11.8985 12.3799 12.3799 14.0151 14.0151 15.8992 15.8992 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 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 = 0.2857 0.4949 0.1776 ( 4145 PWs) bands (ev): -13.6620 -13.6620 -13.1357 -13.1357 -11.7338 -11.7338 -10.8161 -10.8161 -10.5587 -10.5587 -9.9876 -9.9876 -9.3522 -9.3522 -9.2660 -9.2660 -6.8258 -6.8258 -6.7778 -6.7778 -6.7324 -6.7324 -2.8221 -2.8221 -1.9186 -1.9186 -0.4657 -0.4657 0.4655 0.4655 0.7751 0.7751 1.9766 1.9766 2.2890 2.2890 2.4769 2.4769 2.7136 2.7136 4.3205 4.3205 4.6857 4.6857 4.7707 4.7707 4.8706 4.8706 5.2749 5.2749 5.3178 5.3178 5.6116 5.6116 5.9624 5.9624 5.9750 5.9750 6.1682 6.1682 11.1629 11.1629 11.7088 11.7088 11.8089 11.8089 12.5821 12.5821 14.2180 14.2180 15.9575 15.9575 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 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 = 0.2857 0.4949 0.3552 ( 4142 PWs) bands (ev): -13.6582 -13.6582 -13.1307 -13.1307 -11.7183 -11.7183 -10.8072 -10.8072 -10.5649 -10.5649 -10.0095 -10.0095 -9.3597 -9.3597 -9.2884 -9.2884 -6.8287 -6.8287 -6.7892 -6.7892 -6.7392 -6.7392 -2.8379 -2.8379 -1.8765 -1.8765 -0.4842 -0.4842 0.4495 0.4495 0.8782 0.8782 2.1097 2.1097 2.5175 2.5175 2.5920 2.5920 3.0008 3.0008 3.6378 3.6378 4.4730 4.4730 4.6205 4.6205 4.7321 4.7321 5.3398 5.3398 5.3882 5.3882 5.7808 5.7808 5.9264 5.9264 5.9613 5.9613 6.0829 6.0829 11.0110 11.0110 11.4711 11.4711 12.2879 12.2879 13.2014 13.2014 14.3161 14.3161 15.6345 15.6345 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 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 =-0.1429-0.2474 0.1776 ( 4128 PWs) bands (ev): -14.3797 -14.3797 -12.0948 -12.0948 -11.5890 -11.5890 -11.1755 -11.1755 -10.2894 -10.2894 -10.0349 -10.0349 -9.3236 -9.3236 -9.2197 -9.2197 -6.8110 -6.8110 -6.7464 -6.7464 -6.7160 -6.7160 -4.4467 -4.4467 -1.4812 -1.4812 -0.0615 -0.0615 0.6180 0.6180 1.1434 1.1434 1.3248 1.3248 2.0925 2.0925 2.1580 2.1580 3.5047 3.5047 4.2903 4.2903 4.3437 4.3437 4.6848 4.6848 5.0032 5.0032 5.3259 5.3259 5.4789 5.4789 5.7157 5.7157 5.9878 5.9878 6.0727 6.0727 6.7342 6.7342 10.8312 10.8312 11.5311 11.5311 12.1668 12.1668 13.2845 13.2845 13.9277 13.9277 15.2845 15.2845 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 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 =-0.1429-0.2474 0.3552 ( 4135 PWs) bands (ev): -14.3672 -14.3672 -12.0878 -12.0878 -11.5722 -11.5722 -11.2134 -11.2134 -10.3059 -10.3059 -10.0708 -10.0708 -9.3068 -9.3068 -9.2138 -9.2138 -6.8103 -6.8103 -6.7421 -6.7421 -6.7072 -6.7072 -4.4522 -4.4522 -0.9723 -0.9723 -0.0818 -0.0818 -0.0107 -0.0107 1.1090 1.1090 1.4602 1.4602 1.9318 1.9318 2.1415 2.1415 3.4803 3.4803 4.2812 4.2812 4.4418 4.4418 4.7541 4.7541 5.1005 5.1005 5.2597 5.2597 5.5509 5.5509 5.6449 5.6449 6.0106 6.0106 6.0555 6.0555 7.0631 7.0631 10.6230 10.6230 11.3368 11.3368 12.2628 12.2628 13.3001 13.3001 14.1386 14.1386 15.2119 15.2119 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 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 =-0.1429-0.4124 0.1776 ( 4149 PWs) bands (ev): -14.0363 -14.0363 -12.6578 -12.6578 -11.6480 -11.6480 -11.0110 -11.0110 -10.4463 -10.4463 -10.0608 -10.0608 -9.3174 -9.3174 -9.2143 -9.2143 -6.8099 -6.8099 -6.7331 -6.7331 -6.7080 -6.7080 -3.6620 -3.6620 -1.5510 -1.5510 0.0713 0.0713 0.4267 0.4267 1.2094 1.2094 1.3579 1.3579 1.7427 1.7427 2.3489 2.3489 2.9884 2.9884 3.7519 3.7519 4.3468 4.3468 4.9252 4.9252 5.1112 5.1112 5.3338 5.3338 5.5201 5.5201 5.8144 5.8144 5.9072 5.9072 6.0711 6.0711 7.0840 7.0840 10.7483 10.7483 11.4078 11.4078 12.2315 12.2315 13.1134 13.1134 14.0637 14.0637 15.2533 15.2533 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 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 =-0.1429-0.4124 0.3552 ( 4134 PWs) bands (ev): -14.0296 -14.0296 -12.6528 -12.6528 -11.6452 -11.6452 -11.0165 -11.0165 -10.4443 -10.4443 -10.0519 -10.0519 -9.3318 -9.3318 -9.2380 -9.2380 -6.8167 -6.8167 -6.7510 -6.7510 -6.7156 -6.7156 -3.6641 -3.6641 -1.3139 -1.3139 -0.2605 -0.2605 0.2615 0.2615 1.4321 1.4321 1.4711 1.4711 1.9281 1.9281 2.6416 2.6416 2.9987 2.9987 3.6287 3.6287 4.3890 4.3890 4.5721 4.5721 4.9757 4.9757 5.3621 5.3621 5.4513 5.4513 5.7972 5.7972 5.9427 5.9427 6.0582 6.0582 6.9789 6.9789 10.7800 10.7800 11.3219 11.3219 12.3481 12.3481 13.4374 13.4374 14.1980 14.1980 15.2778 15.2778 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 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 =-0.1429-0.5774 0.1776 ( 4139 PWs) bands (ev): -13.7551 -13.7551 -13.0296 -13.0296 -11.6711 -11.6711 -10.9054 -10.9054 -10.5432 -10.5432 -10.0796 -10.0796 -9.3142 -9.3142 -9.2136 -9.2136 -6.8090 -6.8090 -6.7262 -6.7262 -6.7067 -6.7067 -3.1855 -3.1855 -1.7112 -1.7112 -0.0240 -0.0240 0.7711 0.7711 0.9412 0.9412 1.4545 1.4545 1.6767 1.6767 2.0001 2.0001 3.1498 3.1498 3.4027 3.4027 4.4559 4.4559 4.8982 4.8982 5.2240 5.2240 5.4302 5.4302 5.5820 5.5820 5.6748 5.6748 5.9293 5.9293 6.0982 6.0982 7.1918 7.1918 10.6709 10.6709 11.3617 11.3617 12.2350 12.2350 13.0532 13.0532 14.0723 14.0723 15.3877 15.3877 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 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 =-0.1429-0.5774 0.3552 ( 4136 PWs) bands (ev): -13.7553 -13.7553 -13.0197 -13.0197 -11.6753 -11.6753 -10.8747 -10.8747 -10.5561 -10.5561 -10.0555 -10.0555 -9.3389 -9.3389 -9.2498 -9.2498 -6.8191 -6.8191 -6.7550 -6.7550 -6.7195 -6.7195 -3.1770 -3.1770 -1.6225 -1.6225 -0.3391 -0.3391 0.8119 0.8119 0.9748 0.9748 1.6538 1.6538 1.8428 1.8428 2.6622 2.6622 3.2136 3.2136 3.2203 3.2203 4.4099 4.4099 4.6823 4.6823 4.7540 4.7540 5.2493 5.2493 5.6435 5.6435 5.7245 5.7245 5.9779 5.9779 6.0553 6.0553 6.8816 6.8816 10.7578 10.7578 11.3594 11.3594 12.3831 12.3831 13.5046 13.5046 14.3197 14.3197 15.3641 15.3641 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 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 =-0.2857-0.4949 0.1776 ( 4145 PWs) bands (ev): -13.6555 -13.6555 -13.1224 -13.1224 -11.7124 -11.7124 -10.8556 -10.8556 -10.6417 -10.6417 -10.0393 -10.0393 -9.3107 -9.3107 -9.2071 -9.2071 -6.8070 -6.8070 -6.7174 -6.7174 -6.7008 -6.7008 -2.9161 -2.9161 -2.0130 -2.0130 0.4186 0.4186 0.4759 0.4759 0.9789 0.9789 1.2578 1.2578 1.7751 1.7751 2.3103 2.3103 2.4943 2.4943 3.2599 3.2599 4.7063 4.7063 5.1156 5.1156 5.2007 5.2007 5.4114 5.4114 5.5234 5.5234 5.8750 5.8750 5.8822 5.8822 6.0089 6.0089 7.3895 7.3895 10.5777 10.5777 11.2817 11.2817 12.2606 12.2606 12.9841 12.9841 14.0126 14.0126 15.4074 15.4074 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 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 =-0.2857-0.4949 0.3552 ( 4142 PWs) bands (ev): -13.6541 -13.6541 -13.1224 -13.1224 -11.7047 -11.7047 -10.8328 -10.8328 -10.6172 -10.6172 -10.0414 -10.0414 -9.3352 -9.3352 -9.2488 -9.2488 -6.8157 -6.8157 -6.7536 -6.7536 -6.7206 -6.7206 -2.8950 -2.8950 -1.9343 -1.9343 -0.0814 -0.0814 0.4555 0.4555 0.9550 0.9550 1.9700 1.9700 2.1849 2.1849 2.5647 2.5647 2.5976 2.5976 3.1290 3.1290 4.6014 4.6014 4.6840 4.6840 4.8443 4.8443 5.4419 5.4419 5.4749 5.4749 5.8870 5.8870 5.8962 5.8962 6.0228 6.0228 6.9055 6.9055 10.7104 10.7104 11.2606 11.2606 12.5528 12.5528 13.4797 13.4797 14.2616 14.2616 15.1643 15.1643 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 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 8.5008 ev ! total energy = -370.23355410 Ry Harris-Foulkes estimate = -370.23355411 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.06627762 Ry hartree contribution = 91.36645565 Ry xc contribution = -100.60325768 Ry ewald contribution = -258.93047445 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file As2PbO6.save init_run : 1.76s CPU 1.84s WALL ( 1 calls) electrons : 91.34s CPU 92.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.52s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 79.27s CPU 80.44s WALL ( 17 calls) sum_band : 11.17s CPU 11.30s WALL ( 17 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.07s CPU 0.07s WALL ( 18 calls) newd : 0.76s CPU 0.76s WALL ( 18 calls) mix_rho : 0.06s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 1120 calls) cegterg : 77.56s CPU 78.40s WALL ( 544 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.06s WALL ( 544 calls) addusdens : 0.65s CPU 0.64s WALL ( 17 calls) Called by *egterg: h_psi : 48.87s CPU 49.69s WALL ( 2195 calls) s_psi : 2.30s CPU 2.13s WALL ( 2195 calls) g_psi : 0.11s CPU 0.10s WALL ( 1619 calls) cdiaghg : 20.17s CPU 20.33s WALL ( 2163 calls) cegterg:over : 2.52s CPU 2.62s WALL ( 1619 calls) cegterg:upda : 2.08s CPU 2.05s WALL ( 1619 calls) cegterg:last : 0.75s CPU 0.71s WALL ( 544 calls) cdiaghg:chol : 1.19s CPU 1.19s WALL ( 2163 calls) cdiaghg:inve : 0.85s CPU 0.80s WALL ( 2163 calls) cdiaghg:para : 1.35s CPU 1.41s WALL ( 4326 calls) Called by h_psi: h_psi:vloc : 43.04s CPU 43.66s WALL ( 2195 calls) h_psi:vnl : 5.72s CPU 5.87s WALL ( 2195 calls) add_vuspsi : 2.40s CPU 2.56s WALL ( 2195 calls) General routines calbec : 4.30s CPU 4.34s WALL ( 2739 calls) fft : 0.20s CPU 0.18s WALL ( 542 calls) ffts : 0.01s CPU 0.03s WALL ( 140 calls) fftw : 47.52s CPU 48.44s WALL ( 505484 calls) interpolate : 0.04s CPU 0.07s WALL ( 140 calls) Parallel routines fft_scatter : 14.47s CPU 15.09s WALL ( 506166 calls) PWSCF : 1m36.62s CPU 1m39.51s WALL This run was terminated on: 20:31: 0 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=