Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 8 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 82 82 22 4118 4118 586 Max 83 83 23 4123 4123 593 Sum 2977 2977 815 148323 148323 21201 bravais-lattice index = 14 lattice parameter (alat) = 9.1754 a.u. unit-cell volume = 1049.7830 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.175376 celldm(2)= 1.079087 celldm(3)= 1.259422 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.079087 0.000000 ) a(3) = ( 0.000000 0.000000 1.259422 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.926709 -0.000000 ) b(3) = ( 0.000000 0.000000 0.794015 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1985037), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3970074), wk = 0.0100000 k( 4) = ( 0.0000000 0.1853418 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1853418 0.1985037), wk = 0.0400000 k( 6) = ( 0.0000000 0.1853418 -0.3970074), wk = 0.0200000 k( 7) = ( 0.0000000 0.3706837 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3706837 0.1985037), wk = 0.0400000 k( 9) = ( 0.0000000 0.3706837 -0.3970074), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1985037), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3970074), wk = 0.0200000 k( 13) = ( 0.2000000 0.1853418 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.1853418 0.1985037), wk = 0.0400000 k( 15) = ( 0.2000000 0.1853418 -0.3970074), wk = 0.0200000 k( 16) = ( 0.2000000 0.3706837 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.3706837 0.1985037), wk = 0.0400000 k( 18) = ( 0.2000000 0.3706837 -0.3970074), wk = 0.0200000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1985037), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3970074), wk = 0.0200000 k( 22) = ( 0.4000000 0.1853418 -0.0000000), wk = 0.0200000 k( 23) = ( 0.4000000 0.1853418 0.1985037), wk = 0.0400000 k( 24) = ( 0.4000000 0.1853418 -0.3970074), wk = 0.0200000 k( 25) = ( 0.4000000 0.3706837 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.3706837 0.1985037), wk = 0.0400000 k( 27) = ( 0.4000000 0.3706837 -0.3970074), wk = 0.0200000 k( 28) = ( -0.2000000 0.1853418 0.0000000), wk = 0.0200000 k( 29) = ( -0.2000000 0.1853418 -0.1985037), wk = 0.0400000 k( 30) = ( -0.2000000 0.1853418 0.3970074), wk = 0.0200000 k( 31) = ( -0.2000000 0.3706837 -0.0000000), wk = 0.0200000 k( 32) = ( -0.2000000 0.3706837 -0.1985037), wk = 0.0400000 k( 33) = ( -0.2000000 0.3706837 0.3970074), wk = 0.0200000 k( 34) = ( -0.4000000 0.1853418 0.0000000), wk = 0.0200000 k( 35) = ( -0.4000000 0.1853418 -0.1985037), wk = 0.0400000 k( 36) = ( -0.4000000 0.1853418 0.3970074), wk = 0.0200000 k( 37) = ( -0.4000000 0.3706837 0.0000000), wk = 0.0200000 k( 38) = ( -0.4000000 0.3706837 -0.1985037), wk = 0.0400000 k( 39) = ( -0.4000000 0.3706837 0.3970074), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 28) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( -0.2000000 0.2000000 -0.2500000), wk = 0.0400000 k( 30) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0200000 k( 31) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 32) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 33) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0200000 k( 34) = ( -0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 35) = ( -0.4000000 0.2000000 -0.2500000), wk = 0.0400000 k( 36) = ( -0.4000000 0.2000000 0.5000000), wk = 0.0200000 k( 37) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 38) = ( -0.4000000 0.4000000 -0.2500000), wk = 0.0400000 k( 39) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0200000 Dense grid: 148323 G-vectors FFT dimensions: ( 60, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.48 Mb ( 1052, 92) NL pseudopotentials 2.12 Mb ( 526, 264) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4123) G-vector shells 0.02 Mb ( 2012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.91 Mb ( 1052, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.74 Mb ( 264, 2, 92) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.97202, renormalised to 76.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 42.3 secs total energy = -376.87466786 Ry Harris-Foulkes estimate = -379.01099876 Ry estimated scf accuracy < 3.00640102 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.3 total cpu time spent up to now is 69.7 secs total energy = -377.63910689 Ry Harris-Foulkes estimate = -378.95744738 Ry estimated scf accuracy < 2.67744191 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-03, avg # of iterations = 1.1 total cpu time spent up to now is 88.3 secs total energy = -377.59284928 Ry Harris-Foulkes estimate = -377.85607957 Ry estimated scf accuracy < 0.38703703 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 4.2 total cpu time spent up to now is 121.0 secs total energy = -378.24997381 Ry Harris-Foulkes estimate = -378.54503428 Ry estimated scf accuracy < 1.18631615 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 139.7 secs total energy = -378.06502878 Ry Harris-Foulkes estimate = -378.26875862 Ry estimated scf accuracy < 0.61304985 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 4.0 total cpu time spent up to now is 165.6 secs total energy = -378.18945527 Ry Harris-Foulkes estimate = -378.18705366 Ry estimated scf accuracy < 0.01779731 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 5.3 total cpu time spent up to now is 188.6 secs total energy = -378.18473741 Ry Harris-Foulkes estimate = -378.19085066 Ry estimated scf accuracy < 0.02471195 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 1.7 total cpu time spent up to now is 207.3 secs total energy = -378.18192419 Ry Harris-Foulkes estimate = -378.18531761 Ry estimated scf accuracy < 0.01221563 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 2.3 total cpu time spent up to now is 227.2 secs total energy = -378.18304564 Ry Harris-Foulkes estimate = -378.18317060 Ry estimated scf accuracy < 0.00274055 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 6.1 total cpu time spent up to now is 253.9 secs total energy = -378.18330311 Ry Harris-Foulkes estimate = -378.18347600 Ry estimated scf accuracy < 0.00135897 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.3 total cpu time spent up to now is 273.7 secs total energy = -378.18318026 Ry Harris-Foulkes estimate = -378.18334199 Ry estimated scf accuracy < 0.00089380 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.5 total cpu time spent up to now is 293.1 secs total energy = -378.18315842 Ry Harris-Foulkes estimate = -378.18322435 Ry estimated scf accuracy < 0.00040129 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 2.5 total cpu time spent up to now is 311.8 secs total energy = -378.18311312 Ry Harris-Foulkes estimate = -378.18317930 Ry estimated scf accuracy < 0.00021559 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 3.2 total cpu time spent up to now is 334.8 secs total energy = -378.18316316 Ry Harris-Foulkes estimate = -378.18316397 Ry estimated scf accuracy < 0.00001427 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.4 total cpu time spent up to now is 355.8 secs total energy = -378.18316439 Ry Harris-Foulkes estimate = -378.18316494 Ry estimated scf accuracy < 0.00001059 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.0 total cpu time spent up to now is 374.5 secs total energy = -378.18316320 Ry Harris-Foulkes estimate = -378.18316452 Ry estimated scf accuracy < 0.00000896 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 393.1 secs total energy = -378.18316399 Ry Harris-Foulkes estimate = -378.18316337 Ry estimated scf accuracy < 0.00000571 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-09, avg # of iterations = 1.9 total cpu time spent up to now is 412.0 secs total energy = -378.18316197 Ry Harris-Foulkes estimate = -378.18316445 Ry estimated scf accuracy < 0.00000756 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-09, avg # of iterations = 1.3 total cpu time spent up to now is 430.8 secs total energy = -378.18316159 Ry Harris-Foulkes estimate = -378.18316242 Ry estimated scf accuracy < 0.00000259 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 454.2 secs total energy = -378.18316239 Ry Harris-Foulkes estimate = -378.18316254 Ry estimated scf accuracy < 0.00000065 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-10, avg # of iterations = 1.1 total cpu time spent up to now is 472.6 secs total energy = -378.18316234 Ry Harris-Foulkes estimate = -378.18316241 Ry estimated scf accuracy < 0.00000033 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 1.1 total cpu time spent up to now is 491.5 secs total energy = -378.18316221 Ry Harris-Foulkes estimate = -378.18316235 Ry estimated scf accuracy < 0.00000020 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 517.7 secs total energy = -378.18316230 Ry Harris-Foulkes estimate = -378.18316234 Ry estimated scf accuracy < 0.00000008 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-11, avg # of iterations = 2.7 total cpu time spent up to now is 539.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18527 PWs) bands (ev): -39.3085 -39.3085 -39.3076 -39.3076 -38.9899 -38.9899 -38.9809 -38.9809 -38.9805 -38.9805 -38.9713 -38.9713 -16.7797 -16.7797 -16.5802 -16.5802 -14.1689 -14.1689 -14.1059 -14.1059 -14.0683 -14.0683 -14.0508 -14.0508 -14.0327 -14.0327 -13.9875 -13.9875 -3.7990 -3.7990 -3.6085 -3.6085 -1.8694 -1.8694 -1.8307 -1.8307 -1.6431 -1.6431 -1.5390 -1.5390 -1.3845 -1.3845 -1.2801 -1.2801 0.4952 0.4952 0.5789 0.5789 0.6745 0.6745 0.8511 0.8511 1.0209 1.0209 1.1010 1.1010 1.1681 1.1681 1.8588 1.8588 1.8890 1.8890 2.0820 2.0820 2.4024 2.4024 2.5114 2.5114 2.5554 2.5554 2.6675 2.6675 2.8231 2.8231 2.9482 2.9482 9.1449 9.1449 11.4428 11.4428 12.1028 12.1028 12.2862 12.2862 12.5580 12.5580 12.5958 12.5958 12.6465 12.6465 13.4974 13.4974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1985 ( 18527 PWs) bands (ev): -39.3084 -39.3084 -39.3077 -39.3077 -38.9886 -38.9886 -38.9822 -38.9822 -38.9791 -38.9791 -38.9726 -38.9726 -16.7530 -16.7530 -16.6122 -16.6122 -14.1550 -14.1541 -14.0900 -14.0891 -14.0767 -14.0758 -14.0567 -14.0555 -14.0283 -14.0277 -14.0046 -14.0037 -3.7387 -3.7385 -3.6074 -3.6072 -1.9202 -1.9160 -1.8385 -1.8355 -1.7675 -1.7666 -1.4339 -1.4310 -1.3390 -1.3365 -1.2916 -1.2890 0.4776 0.4798 0.5945 0.6012 0.6648 0.6653 0.9146 0.9249 0.9430 0.9445 1.0223 1.0228 1.4566 1.4588 1.6907 1.6913 1.8024 1.8026 1.9570 1.9606 2.4639 2.4652 2.5675 2.5681 2.5706 2.5726 2.6677 2.6681 2.7920 2.7937 2.8551 2.8568 9.5170 9.5172 11.2897 11.2920 12.0821 12.0828 12.1041 12.1083 12.7284 12.7296 12.8508 12.8516 13.0211 13.0239 13.8274 13.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3970 ( 18526 PWs) bands (ev): -39.3080 -39.3080 -39.3080 -39.3080 -38.9854 -38.9854 -38.9854 -38.9854 -38.9759 -38.9759 -38.9759 -38.9759 -16.6853 -16.6853 -16.6853 -16.6853 -14.1191 -14.1191 -14.1175 -14.1175 -14.0504 -14.0504 -14.0496 -14.0496 -14.0345 -14.0345 -14.0321 -14.0321 -3.6401 -3.6401 -3.6399 -3.6399 -1.9533 -1.9533 -1.9479 -1.9479 -1.6087 -1.6087 -1.6047 -1.6047 -1.2607 -1.2607 -1.2581 -1.2581 0.5209 0.5209 0.5224 0.5224 0.8182 0.8182 0.8196 0.8196 1.0372 1.0372 1.0428 1.0428 1.5198 1.5198 1.5254 1.5254 1.7806 1.7806 1.7835 1.7835 2.5687 2.5687 2.5689 2.5689 2.6858 2.6858 2.6893 2.6893 2.7072 2.7072 2.7139 2.7139 10.3920 10.3920 10.3925 10.3925 12.1880 12.1880 12.1913 12.1913 13.2564 13.2564 13.2569 13.2569 13.6336 13.6336 13.6369 13.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1853-0.0000 ( 18514 PWs) bands (ev): -39.3084 -39.3084 -39.3076 -39.3076 -38.9900 -38.9900 -38.9808 -38.9808 -38.9804 -38.9804 -38.9713 -38.9713 -16.7644 -16.7644 -16.5888 -16.5888 -14.1610 -14.1609 -14.1183 -14.1163 -14.0823 -14.0814 -14.0609 -14.0606 -14.0231 -14.0224 -13.9909 -13.9906 -3.7742 -3.7741 -3.6040 -3.6040 -1.8682 -1.8637 -1.8035 -1.7988 -1.6094 -1.6060 -1.5502 -1.5489 -1.3236 -1.3210 -1.2492 -1.2476 0.4522 0.4542 0.5845 0.5849 0.6325 0.6344 0.8278 0.8338 0.9783 0.9818 1.1522 1.1527 1.3294 1.3296 1.6202 1.6216 1.8592 1.8597 2.0277 2.0297 2.4397 2.4449 2.4559 2.4575 2.5379 2.5402 2.6889 2.6898 2.8318 2.8375 2.9513 2.9545 9.4811 9.4814 11.2750 11.2826 11.8033 11.8059 12.0873 12.0961 12.5456 12.5471 12.7707 12.7720 13.1214 13.1219 13.4127 13.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1853 0.1985 ( 18529 PWs) bands (ev): -39.3083 -39.3083 -39.3077 -39.3077 -38.9887 -38.9887 -38.9822 -38.9822 -38.9791 -38.9791 -38.9727 -38.9727 -16.7406 -16.7406 -16.6166 -16.6166 -14.1641 -14.1640 -14.1133 -14.1129 -14.0850 -14.0816 -14.0522 -14.0485 -14.0161 -14.0148 -14.0055 -14.0025 -3.7154 -3.7153 -3.5971 -3.5969 -1.8862 -1.8817 -1.7775 -1.7726 -1.7464 -1.7423 -1.4152 -1.4139 -1.3759 -1.3721 -1.2532 -1.2514 0.4978 0.5021 0.5243 0.5255 0.6610 0.6676 0.7264 0.7285 1.0220 1.0242 1.2161 1.2220 1.4078 1.4151 1.5252 1.5297 1.8031 1.8051 1.9318 1.9338 2.4022 2.4027 2.5389 2.5426 2.6012 2.6020 2.6622 2.6633 2.8239 2.8293 2.8711 2.8780 9.8043 9.8044 11.1826 11.1880 12.0540 12.0553 12.1556 12.1616 12.6914 12.6980 12.8115 12.8190 13.0090 13.0137 13.7150 13.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1853-0.3970 ( 18512 PWs) bands (ev): -39.3080 -39.3080 -39.3080 -39.3080 -38.9854 -38.9854 -38.9854 -38.9854 -38.9759 -38.9759 -38.9759 -38.9759 -16.6806 -16.6806 -16.6806 -16.6806 -14.1469 -14.1469 -14.1460 -14.1460 -14.0502 -14.0502 -14.0467 -14.0467 -14.0203 -14.0203 -14.0163 -14.0163 -3.6213 -3.6213 -3.6211 -3.6211 -1.8886 -1.8886 -1.8829 -1.8829 -1.5817 -1.5817 -1.5769 -1.5769 -1.2912 -1.2912 -1.2886 -1.2886 0.5195 0.5195 0.5235 0.5235 0.7560 0.7560 0.7570 0.7570 0.9997 0.9997 1.0038 1.0038 1.5690 1.5690 1.5766 1.5766 1.7525 1.7525 1.7566 1.7566 2.4622 2.4622 2.4639 2.4639 2.7087 2.7087 2.7153 2.7153 2.7732 2.7732 2.7773 2.7773 10.5418 10.5418 10.5434 10.5434 12.3741 12.3741 12.3772 12.3772 12.8573 12.8573 12.8590 12.8590 13.4880 13.4880 13.4987 13.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3707-0.0000 ( 18530 PWs) bands (ev): -39.3082 -39.3082 -39.3077 -39.3077 -38.9902 -38.9902 -38.9807 -38.9807 -38.9804 -38.9804 -38.9714 -38.9714 -16.7343 -16.7343 -16.6079 -16.6079 -14.1490 -14.1481 -14.1418 -14.1415 -14.0826 -14.0824 -14.0752 -14.0750 -14.0223 -14.0217 -13.9973 -13.9971 -3.7071 -3.7071 -3.6299 -3.6298 -1.8660 -1.8642 -1.7648 -1.7634 -1.5602 -1.5592 -1.5246 -1.5237 -1.2078 -1.2063 -1.1952 -1.1946 0.4793 0.4811 0.5887 0.5903 0.6092 0.6123 0.7548 0.7560 0.9453 0.9500 1.1812 1.1829 1.1856 1.1869 1.5695 1.5704 1.8322 1.8324 1.8964 1.8981 2.3738 2.3744 2.5057 2.5060 2.5650 2.5687 2.7230 2.7270 2.7393 2.7396 3.0244 3.0249 10.2778 10.2781 10.9669 10.9675 11.2313 11.2335 11.9724 11.9781 12.3885 12.3894 13.2456 13.2460 13.2971 13.2980 13.3347 13.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3707 0.1985 ( 18541 PWs) bands (ev): -39.3081 -39.3081 -39.3077 -39.3077 -38.9888 -38.9888 -38.9821 -38.9821 -38.9791 -38.9791 -38.9727 -38.9727 -16.7167 -16.7167 -16.6273 -16.6273 -14.1777 -14.1774 -14.1550 -14.1545 -14.0752 -14.0713 -14.0438 -14.0396 -14.0131 -14.0108 -14.0078 -14.0045 -3.6601 -3.6601 -3.6026 -3.6025 -1.8522 -1.8495 -1.7521 -1.7519 -1.5929 -1.5919 -1.4868 -1.4856 -1.2710 -1.2689 -1.2106 -1.2089 0.3189 0.3194 0.4632 0.4636 0.6387 0.6410 0.8039 0.8051 1.0337 1.0354 1.1845 1.1850 1.3283 1.3303 1.5748 1.5756 1.7510 1.7618 1.8397 1.8499 2.3993 2.4005 2.4821 2.4891 2.5029 2.5097 2.7392 2.7437 2.8248 2.8279 2.9322 2.9367 10.5159 10.5165 11.0533 11.0584 11.5465 11.5490 12.1183 12.1238 12.5070 12.5155 12.8748 12.8752 13.2222 13.2278 13.5512 13.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3707-0.3970 ( 18548 PWs) bands (ev): -39.3079 -39.3079 -39.3079 -39.3079 -38.9855 -38.9855 -38.9855 -38.9855 -38.9759 -38.9759 -38.9759 -38.9759 -16.6729 -16.6729 -16.6729 -16.6729 -14.1831 -14.1831 -14.1824 -14.1824 -14.0433 -14.0433 -14.0410 -14.0410 -14.0085 -14.0085 -14.0055 -14.0055 -3.5925 -3.5925 -3.5923 -3.5923 -1.7986 -1.7986 -1.7950 -1.7950 -1.5225 -1.5225 -1.5199 -1.5199 -1.2989 -1.2989 -1.2966 -1.2966 0.3581 0.3581 0.3602 0.3602 0.6449 0.6449 0.6466 0.6466 1.1598 1.1598 1.1616 1.1616 1.5780 1.5780 1.5863 1.5863 1.6952 1.6952 1.7025 1.7025 2.3617 2.3617 2.3627 2.3627 2.7198 2.7198 2.7274 2.7274 2.8286 2.8286 2.8340 2.8340 10.9529 10.9529 10.9561 10.9561 12.0897 12.0897 12.0929 12.0929 12.7007 12.7007 12.7047 12.7047 13.3292 13.3293 13.3357 13.3357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 18522 PWs) bands (ev): -39.3083 -39.3083 -39.3076 -39.3076 -38.9891 -38.9891 -38.9814 -38.9814 -38.9800 -38.9800 -38.9722 -38.9722 -16.7478 -16.7478 -16.5840 -16.5840 -14.1593 -14.1593 -14.1257 -14.1257 -14.0698 -14.0698 -14.0626 -14.0626 -14.0475 -14.0475 -14.0186 -14.0186 -3.8190 -3.8190 -3.6105 -3.6105 -1.7275 -1.7275 -1.6555 -1.6555 -1.5483 -1.5483 -1.4902 -1.4902 -1.3404 -1.3404 -1.2798 -1.2798 0.4281 0.4281 0.4640 0.4640 0.5863 0.5863 0.7248 0.7248 1.0335 1.0335 1.1712 1.1712 1.2868 1.2868 1.7021 1.7021 1.8041 1.8041 1.8211 1.8211 2.4592 2.4592 2.5931 2.5931 2.6713 2.6713 2.7014 2.7014 2.7746 2.7746 2.9746 2.9746 9.5167 9.5167 11.3017 11.3017 11.5657 11.5657 12.0067 12.0067 12.5773 12.5773 12.7393 12.7393 13.0063 13.0063 13.3523 13.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1985 ( 18516 PWs) bands (ev): -39.3082 -39.3082 -39.3077 -39.3077 -38.9877 -38.9877 -38.9813 -38.9813 -38.9801 -38.9801 -38.9735 -38.9735 -16.7256 -16.7256 -16.6099 -16.6099 -14.1604 -14.1594 -14.1021 -14.1020 -14.0969 -14.0959 -14.0574 -14.0566 -14.0369 -14.0358 -14.0283 -14.0281 -3.7575 -3.7574 -3.6110 -3.6109 -1.7707 -1.7700 -1.7372 -1.7330 -1.6091 -1.6076 -1.3739 -1.3732 -1.3189 -1.3163 -1.2635 -1.2591 0.4102 0.4120 0.5104 0.5137 0.6195 0.6199 0.7927 0.7934 0.8612 0.8665 1.1569 1.1576 1.4580 1.4593 1.4923 1.4926 1.7331 1.7332 1.8133 1.8147 2.5104 2.5127 2.5955 2.5980 2.6270 2.6305 2.7420 2.7440 2.7957 2.8003 2.8950 2.8953 9.8282 9.8289 11.2661 11.2662 11.6218 11.6225 12.1596 12.1616 12.7513 12.7554 12.9332 12.9367 12.9606 12.9624 13.6945 13.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3970 ( 18478 PWs) bands (ev): -39.3080 -39.3080 -39.3080 -39.3080 -38.9845 -38.9845 -38.9845 -38.9845 -38.9768 -38.9768 -38.9768 -38.9768 -16.6696 -16.6696 -16.6696 -16.6696 -14.1391 -14.1379 -14.1376 -14.1367 -14.0656 -14.0654 -14.0614 -14.0604 -14.0391 -14.0387 -14.0361 -14.0348 -3.6518 -3.6518 -3.6516 -3.6516 -1.8265 -1.8251 -1.8229 -1.8202 -1.4877 -1.4835 -1.4833 -1.4829 -1.2469 -1.2446 -1.2438 -1.2422 0.4760 0.4776 0.4778 0.4792 0.7901 0.7917 0.7921 0.7934 0.8943 0.8974 0.8976 0.9020 1.4598 1.4678 1.4735 1.4752 1.7061 1.7067 1.7123 1.7153 2.5678 2.5731 2.5732 2.5767 2.7149 2.7172 2.7256 2.7279 2.7904 2.7967 2.7989 2.7996 10.5493 10.5495 10.5499 10.5501 12.1695 12.1745 12.1760 12.1781 12.9992 13.0014 13.0055 13.0065 13.4197 13.4209 13.4249 13.4259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1853-0.0000 ( 18543 PWs) bands (ev): -39.3082 -39.3082 -39.3076 -39.3076 -38.9892 -38.9892 -38.9814 -38.9814 -38.9799 -38.9799 -38.9722 -38.9722 -16.7343 -16.7343 -16.5900 -16.5900 -14.1531 -14.1529 -14.1307 -14.1295 -14.0880 -14.0870 -14.0720 -14.0714 -14.0480 -14.0463 -14.0151 -14.0150 -3.7930 -3.7929 -3.6132 -3.6132 -1.7057 -1.7056 -1.6050 -1.6050 -1.5177 -1.5128 -1.5104 -1.5097 -1.3145 -1.3106 -1.2579 -1.2567 0.3864 0.3877 0.5638 0.5641 0.5731 0.5746 0.7667 0.7758 0.9118 0.9177 1.2468 1.2472 1.3314 1.3319 1.4643 1.4664 1.7796 1.7823 1.8053 1.8058 2.4692 2.4702 2.5532 2.5574 2.6091 2.6105 2.7470 2.7474 2.8246 2.8300 2.9451 2.9483 9.8011 9.8018 11.1952 11.1954 11.3012 11.3075 12.1276 12.1359 12.5190 12.5202 12.6634 12.6661 13.0952 13.0978 13.2622 13.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1853 0.1985 ( 18522 PWs) bands (ev): -39.3081 -39.3081 -39.3077 -39.3077 -38.9878 -38.9878 -38.9813 -38.9813 -38.9801 -38.9801 -38.9736 -38.9736 -16.7145 -16.7145 -16.6126 -16.6126 -14.1592 -14.1589 -14.1195 -14.1191 -14.1076 -14.1062 -14.0594 -14.0571 -14.0328 -14.0317 -14.0272 -14.0253 -3.7332 -3.7331 -3.6064 -3.6063 -1.7304 -1.7285 -1.6544 -1.6510 -1.5901 -1.5878 -1.3959 -1.3952 -1.3223 -1.3178 -1.2429 -1.2399 0.3909 0.3915 0.4714 0.4767 0.6214 0.6264 0.7306 0.7341 0.9782 0.9819 1.2015 1.2060 1.2899 1.2939 1.4919 1.4936 1.6907 1.6979 1.7928 1.7995 2.4885 2.4929 2.5500 2.5522 2.6791 2.6838 2.6871 2.6913 2.8487 2.8532 2.8852 2.8906 10.0717 10.0725 11.1143 11.1163 11.6279 11.6308 12.2325 12.2388 12.6173 12.6226 12.7882 12.7952 13.0402 13.0425 13.4851 13.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1853-0.3970 ( 18544 PWs) bands (ev): -39.3079 -39.3079 -39.3079 -39.3079 -38.9845 -38.9845 -38.9845 -38.9845 -38.9768 -38.9768 -38.9768 -38.9768 -16.6651 -16.6651 -16.6649 -16.6649 -14.1525 -14.1515 -14.1451 -14.1440 -14.0799 -14.0754 -14.0719 -14.0708 -14.0297 -14.0269 -14.0261 -14.0254 -3.6377 -3.6376 -3.6312 -3.6312 -1.7798 -1.7779 -1.7206 -1.7196 -1.4740 -1.4701 -1.4509 -1.4508 -1.3072 -1.3060 -1.2390 -1.2364 0.4427 0.4441 0.4607 0.4616 0.5779 0.5807 0.7899 0.7925 0.9746 0.9778 0.9927 0.9939 1.3756 1.3861 1.5212 1.5310 1.6667 1.6725 1.7081 1.7169 2.4828 2.4875 2.5807 2.5815 2.6883 2.6946 2.7106 2.7188 2.8108 2.8146 2.8603 2.8637 10.6549 10.6552 10.6652 10.6653 12.2159 12.2164 12.3828 12.3851 12.6487 12.6494 12.7479 12.7481 13.1907 13.1947 13.3639 13.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3707-0.0000 ( 18540 PWs) bands (ev): -39.3080 -39.3080 -39.3077 -39.3077 -38.9893 -38.9893 -38.9814 -38.9814 -38.9798 -38.9798 -38.9723 -38.9723 -16.7080 -16.7080 -16.6042 -16.6042 -14.1508 -14.1500 -14.1380 -14.1377 -14.0923 -14.0913 -14.0871 -14.0867 -14.0582 -14.0570 -14.0139 -14.0138 -3.7247 -3.7246 -3.6502 -3.6502 -1.6648 -1.6638 -1.5600 -1.5589 -1.5355 -1.5348 -1.4489 -1.4468 -1.2369 -1.2360 -1.1979 -1.1966 0.4556 0.4566 0.5905 0.5919 0.6005 0.6026 0.7254 0.7283 0.8976 0.9022 1.0690 1.0700 1.2184 1.2187 1.4723 1.4736 1.6985 1.7002 1.7650 1.7651 2.4357 2.4361 2.5572 2.5575 2.6186 2.6223 2.7734 2.7779 2.7877 2.7886 2.9682 2.9693 10.4345 10.4354 10.9592 10.9597 11.1146 11.1185 11.7750 11.7800 12.2486 12.2492 12.8612 12.8655 13.0185 13.0189 13.2461 13.2504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3707 0.1985 ( 18535 PWs) bands (ev): -39.3080 -39.3080 -39.3077 -39.3077 -38.9879 -38.9879 -38.9812 -38.9812 -38.9801 -38.9801 -38.9736 -38.9736 -16.6935 -16.6935 -16.6201 -16.6201 -14.1649 -14.1643 -14.1505 -14.1497 -14.1054 -14.1037 -14.0539 -14.0515 -14.0439 -14.0419 -14.0233 -14.0226 -3.6754 -3.6754 -3.6219 -3.6219 -1.6597 -1.6563 -1.5550 -1.5522 -1.5333 -1.5289 -1.4476 -1.4450 -1.2641 -1.2594 -1.2035 -1.1996 0.2888 0.2901 0.4439 0.4452 0.5963 0.5992 0.7609 0.7627 0.9716 0.9741 1.1319 1.1366 1.3005 1.3035 1.4876 1.4883 1.6062 1.6169 1.7413 1.7514 2.4673 2.4689 2.5246 2.5267 2.5946 2.5989 2.7650 2.7670 2.8332 2.8337 2.9292 2.9321 10.6470 10.6477 11.0256 11.0281 11.4363 11.4401 11.9366 11.9414 12.4100 12.4156 12.7741 12.7811 12.9857 12.9913 13.2385 13.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3707-0.3970 ( 18540 PWs) bands (ev): -39.3078 -39.3078 -39.3078 -39.3078 -38.9846 -38.9846 -38.9846 -38.9846 -38.9768 -38.9768 -38.9768 -38.9768 -16.6576 -16.6576 -16.6575 -16.6575 -14.1727 -14.1720 -14.1692 -14.1686 -14.0765 -14.0734 -14.0732 -14.0715 -14.0264 -14.0242 -14.0239 -14.0227 -3.6098 -3.6098 -3.6059 -3.6059 -1.6542 -1.6521 -1.5869 -1.5853 -1.4713 -1.4698 -1.4324 -1.4292 -1.2791 -1.2781 -1.2690 -1.2672 0.2808 0.2811 0.3802 0.3822 0.5587 0.5624 0.5694 0.5711 1.1232 1.1262 1.1478 1.1482 1.3986 1.4098 1.4651 1.4766 1.6383 1.6445 1.6476 1.6576 2.4303 2.4329 2.4618 2.4625 2.7088 2.7146 2.7162 2.7208 2.8657 2.8706 2.8837 2.8870 10.9773 10.9781 10.9932 10.9946 11.9134 11.9145 12.0726 12.0733 12.6417 12.6427 12.7536 12.7570 12.9547 12.9566 12.9969 12.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 18538 PWs) bands (ev): -39.3080 -39.3080 -39.3077 -39.3077 -38.9868 -38.9868 -38.9838 -38.9838 -38.9775 -38.9775 -38.9746 -38.9746 -16.6747 -16.6747 -16.6106 -16.6106 -14.1501 -14.1501 -14.1316 -14.1316 -14.1150 -14.1150 -14.0954 -14.0954 -14.0596 -14.0596 -14.0442 -14.0442 -3.7926 -3.7926 -3.6862 -3.6862 -1.5884 -1.5884 -1.5298 -1.5298 -1.3828 -1.3828 -1.3015 -1.3015 -1.1525 -1.1525 -1.0279 -1.0279 0.3163 0.3163 0.3186 0.3186 0.4816 0.4816 0.5544 0.5544 0.8264 0.8264 0.9721 0.9721 1.4227 1.4227 1.4929 1.4929 1.6430 1.6430 1.6801 1.6801 2.5339 2.5339 2.6510 2.6510 2.7888 2.7888 2.8086 2.8086 2.8247 2.8247 2.9748 2.9748 10.2976 10.2976 10.8176 10.8176 11.5896 11.5896 11.8004 11.8004 12.2990 12.2990 12.4745 12.4745 12.8981 12.8981 13.0804 13.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1985 ( 18512 PWs) bands (ev): -39.3079 -39.3079 -39.3078 -39.3078 -38.9854 -38.9854 -38.9825 -38.9825 -38.9789 -38.9789 -38.9759 -38.9759 -16.6657 -16.6657 -16.6204 -16.6203 -14.1793 -14.1790 -14.1542 -14.1538 -14.0947 -14.0945 -14.0658 -14.0654 -14.0548 -14.0545 -14.0478 -14.0477 -3.7448 -3.7447 -3.6689 -3.6689 -1.6185 -1.6185 -1.5623 -1.5611 -1.3806 -1.3800 -1.3523 -1.3511 -1.0932 -1.0928 -0.9899 -0.9869 0.2878 0.2887 0.3259 0.3264 0.5579 0.5599 0.6267 0.6276 0.7361 0.7373 0.8796 0.8804 1.3709 1.3722 1.4681 1.4691 1.6110 1.6115 1.6622 1.6632 2.5432 2.5453 2.5977 2.6003 2.7548 2.7576 2.8584 2.8621 2.8872 2.8891 2.9357 2.9368 10.5261 10.5279 11.0250 11.0257 11.6087 11.6110 11.9555 11.9564 12.4282 12.4298 12.5201 12.5210 13.0434 13.0442 13.3649 13.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3970 ( 18492 PWs) bands (ev): -39.3078 -39.3078 -39.3078 -39.3078 -38.9822 -38.9822 -38.9821 -38.9821 -38.9792 -38.9792 -38.9792 -38.9792 -16.6434 -16.6434 -16.6434 -16.6434 -14.1846 -14.1841 -14.1840 -14.1839 -14.0662 -14.0654 -14.0633 -14.0616 -14.0517 -14.0505 -14.0486 -14.0475 -3.6727 -3.6727 -3.6726 -3.6726 -1.6366 -1.6361 -1.6325 -1.6304 -1.3680 -1.3662 -1.3628 -1.3619 -1.0113 -1.0098 -1.0092 -1.0091 0.3989 0.3993 0.3993 0.4010 0.5099 0.5106 0.5113 0.5163 0.7704 0.7705 0.7727 0.7736 1.3931 1.3957 1.3989 1.4019 1.5964 1.6011 1.6016 1.6058 2.5528 2.5543 2.5561 2.5569 2.8141 2.8147 2.8181 2.8184 2.9191 2.9229 2.9244 2.9251 10.9555 10.9555 10.9573 10.9580 11.9409 11.9447 11.9476 11.9483 12.6097 12.6109 12.6141 12.6152 13.1489 13.1525 13.1557 13.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1853-0.0000 ( 18545 PWs) bands (ev): -39.3079 -39.3079 -39.3077 -39.3077 -38.9868 -38.9868 -38.9839 -38.9839 -38.9775 -38.9775 -38.9746 -38.9746 -16.6666 -16.6666 -16.6101 -16.6101 -14.1546 -14.1538 -14.1299 -14.1299 -14.1226 -14.1213 -14.0989 -14.0988 -14.0702 -14.0687 -14.0442 -14.0437 -3.7745 -3.7744 -3.6845 -3.6845 -1.5411 -1.5403 -1.4561 -1.4537 -1.4146 -1.4140 -1.3100 -1.3096 -1.1283 -1.1278 -1.0435 -1.0431 0.3419 0.3422 0.4336 0.4344 0.5356 0.5369 0.6028 0.6089 0.7712 0.7737 0.9021 0.9030 1.3898 1.3903 1.4464 1.4466 1.5397 1.5411 1.6505 1.6507 2.5449 2.5467 2.6567 2.6569 2.7438 2.7445 2.8152 2.8153 2.8311 2.8317 2.9429 2.9449 10.4614 10.4622 10.8101 10.8105 11.4084 11.4124 11.9499 11.9524 12.1891 12.1896 12.4626 12.4645 12.5620 12.5626 12.8658 12.8660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1853 0.1985 ( 18532 PWs) bands (ev): -39.3079 -39.3079 -39.3077 -39.3077 -38.9855 -38.9855 -38.9825 -38.9825 -38.9789 -38.9789 -38.9759 -38.9759 -16.6587 -16.6587 -16.6187 -16.6187 -14.1710 -14.1704 -14.1524 -14.1514 -14.1093 -14.1088 -14.0769 -14.0748 -14.0618 -14.0596 -14.0509 -14.0500 -3.7257 -3.7257 -3.6614 -3.6614 -1.5839 -1.5822 -1.4973 -1.4948 -1.3644 -1.3602 -1.3439 -1.3398 -1.0808 -1.0804 -1.0088 -1.0060 0.2756 0.2771 0.3273 0.3318 0.5491 0.5531 0.6465 0.6522 0.7914 0.7932 0.8694 0.8719 1.3348 1.3370 1.4227 1.4246 1.5439 1.5467 1.6372 1.6420 2.5467 2.5514 2.6166 2.6226 2.7269 2.7329 2.8359 2.8406 2.8789 2.8844 2.9176 2.9199 10.6766 10.6785 11.0069 11.0079 11.5137 11.5178 12.0270 12.0307 12.3043 12.3053 12.4857 12.4895 12.6790 12.6807 12.9946 12.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1853-0.3970 ( 18524 PWs) bands (ev): -39.3078 -39.3078 -39.3078 -39.3078 -38.9822 -38.9822 -38.9822 -38.9822 -38.9792 -38.9792 -38.9792 -38.9792 -16.6391 -16.6391 -16.6390 -16.6390 -14.1774 -14.1766 -14.1726 -14.1725 -14.0867 -14.0835 -14.0793 -14.0781 -14.0543 -14.0536 -14.0530 -14.0504 -3.6575 -3.6575 -3.6543 -3.6543 -1.6146 -1.6133 -1.5571 -1.5570 -1.3368 -1.3361 -1.3216 -1.3200 -1.0346 -1.0340 -1.0029 -1.0016 0.3191 0.3195 0.3258 0.3273 0.4110 0.4118 0.5252 0.5294 0.8856 0.8870 0.8897 0.8899 1.3077 1.3114 1.3904 1.3972 1.5617 1.5645 1.5841 1.5901 2.5451 2.5513 2.5920 2.5960 2.7769 2.7863 2.7879 2.7895 2.8938 2.8953 2.9328 2.9361 11.0061 11.0077 11.0320 11.0324 11.8264 11.8279 12.0097 12.0103 12.4882 12.4892 12.5043 12.5094 12.8794 12.8863 12.9716 12.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3707-0.0000 ( 18534 PWs) bands (ev): -39.3078 -39.3078 -39.3077 -39.3077 -38.9869 -38.9869 -38.9839 -38.9839 -38.9775 -38.9775 -38.9746 -38.9746 -16.6516 -16.6516 -16.6109 -16.6109 -14.1645 -14.1640 -14.1343 -14.1334 -14.1245 -14.1243 -14.1060 -14.1059 -14.0799 -14.0790 -14.0467 -14.0464 -3.7349 -3.7348 -3.6979 -3.6979 -1.4553 -1.4550 -1.4432 -1.4429 -1.3452 -1.3441 -1.3312 -1.3312 -1.0600 -1.0589 -1.0402 -1.0391 0.4690 0.4692 0.5084 0.5106 0.5560 0.5577 0.5732 0.5753 0.7982 0.7991 0.8555 0.8576 1.3086 1.3092 1.3595 1.3597 1.3820 1.3833 1.5794 1.5794 2.5770 2.5788 2.6960 2.6965 2.7020 2.7028 2.8107 2.8116 2.8319 2.8339 2.8690 2.8732 10.6729 10.6736 10.9149 10.9158 11.3125 11.3148 11.7303 11.7326 12.1923 12.1925 12.2504 12.2518 12.4065 12.4092 12.5232 12.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3707 0.1985 ( 18543 PWs) bands (ev): -39.3078 -39.3078 -39.3077 -39.3077 -38.9855 -38.9855 -38.9825 -38.9825 -38.9789 -38.9789 -38.9760 -38.9760 -16.6460 -16.6460 -16.6172 -16.6172 -14.1562 -14.1556 -14.1480 -14.1470 -14.1279 -14.1274 -14.0964 -14.0962 -14.0697 -14.0691 -14.0592 -14.0586 -3.6871 -3.6870 -3.6608 -3.6608 -1.5106 -1.5081 -1.4648 -1.4621 -1.3068 -1.3018 -1.2815 -1.2771 -1.0469 -1.0453 -1.0321 -1.0302 0.2793 0.2819 0.3529 0.3564 0.5030 0.5070 0.5651 0.5688 0.8982 0.9001 0.9362 0.9384 1.2572 1.2630 1.3129 1.3203 1.4570 1.4607 1.5897 1.5951 2.5599 2.5638 2.6580 2.6662 2.7187 2.7250 2.7659 2.7709 2.8456 2.8494 2.9156 2.9169 10.9184 10.9205 11.1990 11.2002 11.3512 11.3549 11.8750 11.8802 12.2102 12.2130 12.2733 12.2763 12.4045 12.4098 12.6249 12.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3707-0.3970 ( 18530 PWs) bands (ev): -39.3077 -39.3077 -39.3077 -39.3077 -38.9822 -38.9822 -38.9822 -38.9822 -38.9792 -38.9792 -38.9792 -38.9792 -16.6320 -16.6320 -16.6319 -16.6319 -14.1588 -14.1572 -14.1525 -14.1509 -14.1130 -14.1088 -14.1042 -14.1012 -14.0684 -14.0672 -14.0670 -14.0646 -3.6303 -3.6303 -3.6284 -3.6284 -1.5357 -1.5347 -1.5024 -1.5023 -1.2542 -1.2531 -1.2462 -1.2453 -1.0484 -1.0475 -1.0229 -1.0214 0.2392 0.2399 0.3072 0.3085 0.3877 0.3905 0.4011 0.4031 1.0013 1.0014 1.0058 1.0063 1.2156 1.2200 1.2887 1.2938 1.5461 1.5493 1.5544 1.5579 2.5609 2.5672 2.5931 2.5936 2.7394 2.7447 2.7452 2.7537 2.8964 2.9003 2.9141 2.9180 11.2206 11.2233 11.2891 11.2893 11.7136 11.7139 11.9965 11.9970 12.1520 12.1582 12.2888 12.2913 12.5668 12.5674 12.5980 12.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1853 0.0000 ( 18543 PWs) bands (ev): -39.3082 -39.3082 -39.3076 -39.3076 -38.9892 -38.9892 -38.9814 -38.9814 -38.9799 -38.9799 -38.9722 -38.9722 -16.7343 -16.7343 -16.5900 -16.5900 -14.1531 -14.1529 -14.1307 -14.1295 -14.0880 -14.0870 -14.0720 -14.0714 -14.0481 -14.0463 -14.0151 -14.0150 -3.7930 -3.7929 -3.6132 -3.6132 -1.7057 -1.7055 -1.6050 -1.6050 -1.5177 -1.5128 -1.5104 -1.5098 -1.3145 -1.3106 -1.2579 -1.2567 0.3863 0.3876 0.5638 0.5641 0.5731 0.5746 0.7667 0.7758 0.9118 0.9177 1.2468 1.2472 1.3314 1.3319 1.4643 1.4664 1.7796 1.7823 1.8053 1.8058 2.4692 2.4702 2.5532 2.5574 2.6091 2.6105 2.7470 2.7474 2.8246 2.8300 2.9451 2.9483 9.8011 9.8018 11.1952 11.1954 11.3012 11.3076 12.1276 12.1359 12.5190 12.5202 12.6634 12.6661 13.0952 13.0978 13.2622 13.2628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1853-0.1985 ( 18522 PWs) bands (ev): -39.3081 -39.3081 -39.3077 -39.3077 -38.9878 -38.9878 -38.9813 -38.9813 -38.9801 -38.9801 -38.9736 -38.9736 -16.7145 -16.7145 -16.6126 -16.6126 -14.1592 -14.1589 -14.1195 -14.1191 -14.1076 -14.1062 -14.0594 -14.0571 -14.0328 -14.0317 -14.0272 -14.0253 -3.7332 -3.7331 -3.6064 -3.6063 -1.7304 -1.7285 -1.6544 -1.6510 -1.5901 -1.5878 -1.3959 -1.3952 -1.3223 -1.3178 -1.2429 -1.2399 0.3909 0.3915 0.4714 0.4767 0.6214 0.6265 0.7306 0.7341 0.9782 0.9819 1.2015 1.2060 1.2899 1.2939 1.4919 1.4936 1.6907 1.6979 1.7929 1.7995 2.4885 2.4929 2.5500 2.5522 2.6791 2.6838 2.6871 2.6913 2.8487 2.8532 2.8852 2.8906 10.0717 10.0725 11.1143 11.1163 11.6279 11.6308 12.2325 12.2388 12.6173 12.6226 12.7882 12.7952 13.0402 13.0425 13.4851 13.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1853 0.3970 ( 18544 PWs) bands (ev): -39.3079 -39.3079 -39.3079 -39.3079 -38.9845 -38.9845 -38.9845 -38.9845 -38.9768 -38.9768 -38.9768 -38.9768 -16.6650 -16.6650 -16.6650 -16.6650 -14.1525 -14.1515 -14.1451 -14.1440 -14.0799 -14.0754 -14.0719 -14.0708 -14.0298 -14.0269 -14.0261 -14.0254 -3.6376 -3.6376 -3.6313 -3.6312 -1.7798 -1.7779 -1.7206 -1.7196 -1.4739 -1.4701 -1.4510 -1.4508 -1.3072 -1.3060 -1.2390 -1.2364 0.4427 0.4441 0.4607 0.4616 0.5779 0.5807 0.7899 0.7925 0.9746 0.9778 0.9927 0.9939 1.3756 1.3861 1.5212 1.5310 1.6667 1.6725 1.7081 1.7169 2.4828 2.4875 2.5807 2.5815 2.6883 2.6945 2.7106 2.7188 2.8108 2.8146 2.8603 2.8637 10.6549 10.6552 10.6652 10.6653 12.2159 12.2164 12.3828 12.3851 12.6487 12.6494 12.7479 12.7481 13.1907 13.1947 13.3638 13.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3707-0.0000 ( 18540 PWs) bands (ev): -39.3080 -39.3080 -39.3077 -39.3077 -38.9893 -38.9893 -38.9814 -38.9814 -38.9798 -38.9798 -38.9723 -38.9723 -16.7080 -16.7080 -16.6042 -16.6042 -14.1508 -14.1500 -14.1380 -14.1377 -14.0923 -14.0913 -14.0871 -14.0867 -14.0582 -14.0570 -14.0139 -14.0138 -3.7247 -3.7246 -3.6502 -3.6502 -1.6648 -1.6638 -1.5600 -1.5589 -1.5355 -1.5348 -1.4489 -1.4468 -1.2369 -1.2360 -1.1979 -1.1966 0.4556 0.4566 0.5905 0.5919 0.6005 0.6026 0.7254 0.7283 0.8976 0.9022 1.0691 1.0700 1.2184 1.2187 1.4723 1.4736 1.6985 1.7002 1.7650 1.7651 2.4357 2.4361 2.5572 2.5575 2.6186 2.6223 2.7734 2.7779 2.7877 2.7886 2.9682 2.9693 10.4345 10.4354 10.9592 10.9597 11.1146 11.1185 11.7750 11.7800 12.2486 12.2492 12.8612 12.8655 13.0185 13.0189 13.2461 13.2503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3707-0.1985 ( 18535 PWs) bands (ev): -39.3080 -39.3080 -39.3077 -39.3077 -38.9879 -38.9879 -38.9812 -38.9812 -38.9801 -38.9801 -38.9736 -38.9736 -16.6935 -16.6935 -16.6201 -16.6201 -14.1649 -14.1643 -14.1506 -14.1497 -14.1054 -14.1037 -14.0539 -14.0515 -14.0439 -14.0419 -14.0233 -14.0226 -3.6754 -3.6754 -3.6219 -3.6219 -1.6597 -1.6562 -1.5550 -1.5522 -1.5333 -1.5289 -1.4476 -1.4451 -1.2640 -1.2594 -1.2035 -1.1996 0.2888 0.2901 0.4439 0.4452 0.5963 0.5992 0.7609 0.7627 0.9715 0.9741 1.1319 1.1366 1.3005 1.3035 1.4876 1.4883 1.6062 1.6169 1.7413 1.7514 2.4673 2.4689 2.5246 2.5267 2.5946 2.5989 2.7650 2.7670 2.8332 2.8337 2.9292 2.9321 10.6470 10.6477 11.0256 11.0281 11.4363 11.4401 11.9366 11.9414 12.4100 12.4156 12.7741 12.7811 12.9857 12.9913 13.2385 13.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3707 0.3970 ( 18540 PWs) bands (ev): -39.3078 -39.3078 -39.3078 -39.3078 -38.9846 -38.9846 -38.9846 -38.9846 -38.9768 -38.9768 -38.9768 -38.9768 -16.6576 -16.6576 -16.6575 -16.6575 -14.1727 -14.1720 -14.1693 -14.1686 -14.0765 -14.0734 -14.0732 -14.0715 -14.0265 -14.0242 -14.0239 -14.0227 -3.6098 -3.6098 -3.6059 -3.6059 -1.6542 -1.6521 -1.5869 -1.5853 -1.4713 -1.4698 -1.4324 -1.4292 -1.2791 -1.2781 -1.2690 -1.2672 0.2808 0.2811 0.3802 0.3822 0.5587 0.5624 0.5694 0.5711 1.1232 1.1262 1.1478 1.1482 1.3986 1.4098 1.4651 1.4766 1.6383 1.6445 1.6476 1.6576 2.4303 2.4329 2.4618 2.4625 2.7088 2.7146 2.7161 2.7208 2.8657 2.8706 2.8837 2.8870 10.9773 10.9781 10.9932 10.9946 11.9134 11.9145 12.0726 12.0733 12.6417 12.6427 12.7536 12.7570 12.9547 12.9566 12.9969 12.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1853 0.0000 ( 18545 PWs) bands (ev): -39.3079 -39.3079 -39.3077 -39.3077 -38.9868 -38.9868 -38.9839 -38.9839 -38.9775 -38.9775 -38.9746 -38.9746 -16.6666 -16.6666 -16.6101 -16.6101 -14.1546 -14.1538 -14.1299 -14.1299 -14.1226 -14.1213 -14.0989 -14.0988 -14.0702 -14.0687 -14.0442 -14.0437 -3.7745 -3.7744 -3.6845 -3.6845 -1.5411 -1.5403 -1.4561 -1.4537 -1.4146 -1.4140 -1.3100 -1.3095 -1.1283 -1.1278 -1.0435 -1.0431 0.3419 0.3422 0.4337 0.4344 0.5356 0.5369 0.6028 0.6089 0.7712 0.7737 0.9021 0.9030 1.3898 1.3903 1.4464 1.4466 1.5397 1.5411 1.6505 1.6507 2.5449 2.5467 2.6567 2.6569 2.7438 2.7445 2.8152 2.8153 2.8311 2.8317 2.9429 2.9449 10.4614 10.4622 10.8101 10.8105 11.4084 11.4124 11.9499 11.9524 12.1891 12.1896 12.4626 12.4645 12.5620 12.5626 12.8658 12.8660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1853-0.1985 ( 18532 PWs) bands (ev): -39.3079 -39.3079 -39.3077 -39.3077 -38.9855 -38.9855 -38.9825 -38.9825 -38.9789 -38.9789 -38.9759 -38.9759 -16.6587 -16.6587 -16.6187 -16.6187 -14.1710 -14.1704 -14.1524 -14.1514 -14.1093 -14.1088 -14.0769 -14.0748 -14.0618 -14.0596 -14.0509 -14.0500 -3.7257 -3.7257 -3.6614 -3.6614 -1.5839 -1.5822 -1.4973 -1.4948 -1.3644 -1.3602 -1.3439 -1.3398 -1.0808 -1.0804 -1.0088 -1.0060 0.2756 0.2771 0.3273 0.3318 0.5492 0.5531 0.6465 0.6522 0.7914 0.7932 0.8694 0.8719 1.3349 1.3370 1.4227 1.4246 1.5439 1.5467 1.6372 1.6420 2.5467 2.5514 2.6166 2.6226 2.7269 2.7329 2.8359 2.8406 2.8789 2.8844 2.9176 2.9199 10.6766 10.6785 11.0069 11.0079 11.5137 11.5178 12.0270 12.0307 12.3043 12.3053 12.4857 12.4895 12.6790 12.6807 12.9946 12.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1853 0.3970 ( 18524 PWs) bands (ev): -39.3078 -39.3078 -39.3078 -39.3078 -38.9822 -38.9822 -38.9822 -38.9822 -38.9792 -38.9792 -38.9792 -38.9792 -16.6391 -16.6391 -16.6391 -16.6391 -14.1774 -14.1766 -14.1726 -14.1725 -14.0867 -14.0835 -14.0793 -14.0781 -14.0543 -14.0536 -14.0530 -14.0504 -3.6575 -3.6575 -3.6543 -3.6543 -1.6146 -1.6133 -1.5571 -1.5570 -1.3368 -1.3361 -1.3216 -1.3200 -1.0346 -1.0340 -1.0029 -1.0016 0.3191 0.3195 0.3258 0.3273 0.4110 0.4118 0.5252 0.5294 0.8856 0.8870 0.8897 0.8899 1.3077 1.3115 1.3904 1.3972 1.5617 1.5645 1.5841 1.5901 2.5451 2.5514 2.5920 2.5960 2.7769 2.7863 2.7879 2.7895 2.8938 2.8953 2.9328 2.9361 11.0061 11.0077 11.0320 11.0324 11.8264 11.8279 12.0097 12.0103 12.4882 12.4892 12.5043 12.5094 12.8794 12.8863 12.9715 12.9745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3707 0.0000 ( 18534 PWs) bands (ev): -39.3078 -39.3078 -39.3077 -39.3077 -38.9869 -38.9869 -38.9839 -38.9839 -38.9775 -38.9775 -38.9746 -38.9746 -16.6516 -16.6516 -16.6109 -16.6109 -14.1645 -14.1640 -14.1343 -14.1334 -14.1245 -14.1243 -14.1060 -14.1059 -14.0799 -14.0790 -14.0467 -14.0464 -3.7349 -3.7348 -3.6979 -3.6979 -1.4553 -1.4550 -1.4432 -1.4429 -1.3453 -1.3441 -1.3312 -1.3312 -1.0600 -1.0589 -1.0402 -1.0391 0.4690 0.4692 0.5084 0.5106 0.5560 0.5577 0.5732 0.5753 0.7982 0.7991 0.8555 0.8576 1.3086 1.3092 1.3595 1.3597 1.3820 1.3833 1.5794 1.5794 2.5770 2.5788 2.6960 2.6965 2.7020 2.7028 2.8107 2.8116 2.8319 2.8339 2.8690 2.8732 10.6729 10.6736 10.9149 10.9158 11.3125 11.3148 11.7303 11.7326 12.1923 12.1925 12.2504 12.2518 12.4065 12.4092 12.5232 12.5233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3707-0.1985 ( 18543 PWs) bands (ev): -39.3078 -39.3078 -39.3077 -39.3077 -38.9855 -38.9855 -38.9825 -38.9825 -38.9789 -38.9789 -38.9760 -38.9760 -16.6460 -16.6460 -16.6172 -16.6172 -14.1562 -14.1556 -14.1480 -14.1470 -14.1279 -14.1274 -14.0964 -14.0962 -14.0697 -14.0691 -14.0592 -14.0586 -3.6871 -3.6870 -3.6608 -3.6608 -1.5106 -1.5081 -1.4648 -1.4621 -1.3068 -1.3018 -1.2815 -1.2771 -1.0469 -1.0453 -1.0321 -1.0302 0.2793 0.2819 0.3529 0.3564 0.5030 0.5070 0.5651 0.5688 0.8982 0.9001 0.9362 0.9384 1.2572 1.2630 1.3129 1.3203 1.4570 1.4607 1.5897 1.5951 2.5599 2.5638 2.6579 2.6661 2.7187 2.7250 2.7659 2.7709 2.8456 2.8494 2.9156 2.9169 10.9184 10.9205 11.1990 11.2002 11.3512 11.3549 11.8750 11.8802 12.2101 12.2130 12.2733 12.2763 12.4046 12.4098 12.6249 12.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3707 0.3970 ( 18530 PWs) bands (ev): -39.3077 -39.3077 -39.3077 -39.3077 -38.9822 -38.9822 -38.9822 -38.9822 -38.9792 -38.9792 -38.9792 -38.9792 -16.6320 -16.6320 -16.6320 -16.6320 -14.1588 -14.1572 -14.1525 -14.1509 -14.1130 -14.1089 -14.1042 -14.1012 -14.0684 -14.0672 -14.0670 -14.0646 -3.6303 -3.6303 -3.6284 -3.6284 -1.5357 -1.5347 -1.5024 -1.5023 -1.2542 -1.2531 -1.2462 -1.2454 -1.0484 -1.0475 -1.0229 -1.0214 0.2392 0.2399 0.3072 0.3085 0.3877 0.3905 0.4011 0.4031 1.0014 1.0014 1.0057 1.0063 1.2156 1.2200 1.2887 1.2937 1.5461 1.5493 1.5544 1.5579 2.5609 2.5672 2.5931 2.5936 2.7394 2.7447 2.7451 2.7537 2.8964 2.9003 2.9141 2.9180 11.2206 11.2232 11.2891 11.2893 11.7136 11.7139 11.9965 11.9970 12.1520 12.1582 12.2888 12.2913 12.5668 12.5674 12.5980 12.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2097 ev ! total energy = -378.18316231 Ry Harris-Foulkes estimate = -378.18316231 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.24066492 Ry hartree contribution = 111.29229511 Ry xc contribution = -92.16984261 Ry ewald contribution = -238.06494989 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Li3PO4.save init_run : 21.50s CPU 11.51s WALL ( 1 calls) electrons : 872.25s CPU 526.40s WALL ( 1 calls) Called by init_run: wfcinit : 20.27s CPU 10.77s WALL ( 1 calls) potinit : 0.26s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 726.56s CPU 449.55s WALL ( 24 calls) sum_band : 138.44s CPU 72.58s WALL ( 24 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.38s CPU 0.20s WALL ( 25 calls) newd : 6.36s CPU 3.80s WALL ( 25 calls) mix_rho : 0.54s CPU 0.29s WALL ( 24 calls) Called by c_bands: init_us_2 : 5.67s CPU 2.98s WALL ( 1911 calls) cegterg : 680.31s CPU 425.48s WALL ( 936 calls) Called by sum_band: sum_band:bec : 11.87s CPU 6.03s WALL ( 936 calls) addusdens : 3.69s CPU 2.45s WALL ( 24 calls) Called by *egterg: h_psi : 466.25s CPU 273.89s WALL ( 3515 calls) s_psi : 49.48s CPU 28.95s WALL ( 3515 calls) g_psi : 1.44s CPU 0.84s WALL ( 2540 calls) cdiaghg : 61.40s CPU 51.38s WALL ( 3476 calls) cegterg:over : 30.15s CPU 23.72s WALL ( 2540 calls) cegterg:upda : 32.94s CPU 22.25s WALL ( 2540 calls) cegterg:last : 8.39s CPU 7.57s WALL ( 936 calls) cdiaghg:chol : 3.54s CPU 3.02s WALL ( 3476 calls) cdiaghg:inve : 2.57s CPU 2.14s WALL ( 3476 calls) cdiaghg:para : 3.82s CPU 3.66s WALL ( 6952 calls) Called by h_psi: h_psi:vloc : 355.85s CPU 209.58s WALL ( 3515 calls) h_psi:vnl : 106.48s CPU 62.21s WALL ( 3515 calls) add_vuspsi : 53.04s CPU 30.70s WALL ( 3515 calls) General routines calbec : 79.62s CPU 44.87s WALL ( 4451 calls) fft : 0.85s CPU 0.45s WALL ( 471 calls) fftw : 405.95s CPU 233.75s WALL ( 1028088 calls) Parallel routines fft_scatter : 186.68s CPU 108.94s WALL ( 1028559 calls) PWSCF : 15m 4.75s CPU 9m11.98s WALL This run was terminated on: 4: 9:20 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=