Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:15:45 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 36 10 4846 1348 214 Max 87 37 11 4849 1371 221 Sum 2725 1163 337 155109 43555 6939 bravais-lattice index = 14 lattice parameter (alat) = 6.6027 a.u. unit-cell volume = 939.9586 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.602703 celldm(2)= 1.714940 celldm(3)= 1.904121 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 1.714940 0.000000 ) a(3) = ( 0.000000 0.000000 1.904121 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.583111 -0.000000 ) b(3) = ( 0.000000 0.000000 0.525177 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d 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 1183 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1312942), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.2625883), wk = 0.0078125 k( 4) = ( 0.0000000 0.1457777 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1457777 0.1312942), wk = 0.0156250 k( 6) = ( 0.0000000 0.1457777 -0.2625883), wk = 0.0156250 k( 7) = ( 0.0000000 -0.2915554 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.2915554 0.1312942), wk = 0.0156250 k( 9) = ( 0.0000000 -0.2915554 -0.2625883), wk = 0.0078125 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 -0.0000000 0.1312942), wk = 0.0312500 k( 12) = ( 0.1250000 -0.0000000 -0.2625883), wk = 0.0156250 k( 13) = ( 0.1250000 0.1457777 -0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.1457777 0.1312942), wk = 0.0312500 k( 15) = ( 0.1250000 0.1457777 -0.2625883), wk = 0.0312500 k( 16) = ( 0.1250000 -0.2915554 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.2915554 0.1312942), wk = 0.0312500 k( 18) = ( 0.1250000 -0.2915554 -0.2625883), wk = 0.0156250 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 -0.0000000 0.1312942), wk = 0.0312500 k( 21) = ( 0.2500000 -0.0000000 -0.2625883), wk = 0.0156250 k( 22) = ( 0.2500000 0.1457777 -0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.1457777 0.1312942), wk = 0.0312500 k( 24) = ( 0.2500000 0.1457777 -0.2625883), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2915554 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.2915554 0.1312942), wk = 0.0312500 k( 27) = ( 0.2500000 -0.2915554 -0.2625883), wk = 0.0156250 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 -0.0000000 0.1312942), wk = 0.0312500 k( 30) = ( 0.3750000 -0.0000000 -0.2625883), wk = 0.0156250 k( 31) = ( 0.3750000 0.1457777 -0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1457777 0.1312942), wk = 0.0312500 k( 33) = ( 0.3750000 0.1457777 -0.2625883), wk = 0.0312500 k( 34) = ( 0.3750000 -0.2915554 -0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.2915554 0.1312942), wk = 0.0312500 k( 36) = ( 0.3750000 -0.2915554 -0.2625883), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.1312942), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.2625883), wk = 0.0078125 k( 40) = ( -0.5000000 0.1457777 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.1457777 0.1312942), wk = 0.0156250 k( 42) = ( -0.5000000 0.1457777 -0.2625883), wk = 0.0156250 k( 43) = ( -0.5000000 -0.2915554 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.2915554 0.1312942), wk = 0.0156250 k( 45) = ( -0.5000000 -0.2915554 -0.2625883), wk = 0.0078125 k( 46) = ( 0.0000000 0.1457777 -0.1312942), wk = 0.0156250 k( 47) = ( -0.1250000 0.1457777 -0.1312942), wk = 0.0312500 k( 48) = ( -0.2500000 0.1457777 -0.1312942), wk = 0.0312500 k( 49) = ( -0.3750000 0.1457777 -0.1312942), wk = 0.0312500 k( 50) = ( 0.5000000 0.1457777 -0.1312942), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0312500 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0312500 k( 15) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0156250 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0312500 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500 k( 32) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0312500 k( 33) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 40) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k( 41) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k( 42) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 47) = ( -0.1250000 0.2500000 -0.2500000), wk = 0.0312500 k( 48) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 49) = ( -0.3750000 0.2500000 -0.2500000), wk = 0.0312500 k( 50) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0156250 Dense grid: 155109 G-vectors FFT dimensions: ( 45, 80, 90) Smooth grid: 43555 G-vectors FFT dimensions: ( 30, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 352, 68) NL pseudopotentials 0.55 Mb ( 176, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4847) G-vector shells 0.02 Mb ( 2342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 352, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99842, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.0 total cpu time spent up to now is 30.7 secs total energy = -488.42878487 Ry Harris-Foulkes estimate = -488.48067703 Ry estimated scf accuracy < 0.18014928 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 2.8 total cpu time spent up to now is 42.3 secs total energy = -488.45045489 Ry Harris-Foulkes estimate = -488.46564946 Ry estimated scf accuracy < 0.07576124 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.3 secs total energy = -488.44577981 Ry Harris-Foulkes estimate = -488.45971728 Ry estimated scf accuracy < 0.28867421 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 63.2 secs total energy = -488.43938154 Ry Harris-Foulkes estimate = -488.47574467 Ry estimated scf accuracy < 3.00299404 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 73.1 secs total energy = -488.45895622 Ry Harris-Foulkes estimate = -488.45913934 Ry estimated scf accuracy < 0.00538256 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 83.0 secs total energy = -488.45902882 Ry Harris-Foulkes estimate = -488.45920561 Ry estimated scf accuracy < 0.00286433 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-06, avg # of iterations = 1.1 total cpu time spent up to now is 93.0 secs total energy = -488.45914049 Ry Harris-Foulkes estimate = -488.45916147 Ry estimated scf accuracy < 0.00031124 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-07, avg # of iterations = 2.6 total cpu time spent up to now is 104.7 secs total energy = -488.45920342 Ry Harris-Foulkes estimate = -488.45918217 Ry estimated scf accuracy < 0.00010599 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.2 total cpu time spent up to now is 115.8 secs total energy = -488.45923353 Ry Harris-Foulkes estimate = -488.45922012 Ry estimated scf accuracy < 0.00002864 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 1.6 total cpu time spent up to now is 126.0 secs total energy = -488.45923933 Ry Harris-Foulkes estimate = -488.45923484 Ry estimated scf accuracy < 0.00001405 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 2.2 total cpu time spent up to now is 136.7 secs total energy = -488.45924587 Ry Harris-Foulkes estimate = -488.45924045 Ry estimated scf accuracy < 0.00000115 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.8 total cpu time spent up to now is 149.8 secs total energy = -488.45924918 Ry Harris-Foulkes estimate = -488.45924612 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 1.7 total cpu time spent up to now is 160.2 secs total energy = -488.45925093 Ry Harris-Foulkes estimate = -488.45924921 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 2.6 total cpu time spent up to now is 172.2 secs total energy = -488.45925174 Ry Harris-Foulkes estimate = -488.45925094 Ry estimated scf accuracy < 0.00000106 Ry iteration # 15 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 182.1 secs total energy = -488.45925217 Ry Harris-Foulkes estimate = -488.45925175 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-11, avg # of iterations = 1.0 total cpu time spent up to now is 191.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5455 PWs) bands (ev): -65.8241 -65.8241 -65.8240 -65.8240 -37.8940 -37.8940 -37.8937 -37.8937 -36.9167 -36.9167 -36.9164 -36.9164 -36.7970 -36.7970 -36.7968 -36.7968 -10.9579 -10.9579 -10.4510 -10.4510 -10.2387 -10.2387 -10.2338 -10.2338 -0.8470 -0.8470 0.2406 0.2406 0.6124 0.6124 0.6608 0.6608 1.2250 1.2250 1.2381 1.2381 1.3872 1.3872 1.8822 1.8822 2.2989 2.2989 2.3933 2.3933 2.6218 2.6218 2.6911 2.6911 5.1895 5.1895 5.1941 5.1941 5.8313 5.8313 5.8691 5.8691 5.9213 5.9213 5.9534 5.9534 6.4165 6.4165 6.8398 6.8398 7.3528 7.3528 7.3655 7.3655 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 0.9995 0.9995 0.9776 0.9776 0.8042 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1313 ( 5462 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8940 -37.8940 -37.8937 -37.8937 -36.9167 -36.9167 -36.9164 -36.9164 -36.7970 -36.7970 -36.7968 -36.7968 -10.8988 -10.8988 -10.5552 -10.5552 -10.2262 -10.2262 -10.2083 -10.2083 -0.7077 -0.7077 0.0337 0.0337 0.7980 0.7980 0.8530 0.8530 1.2233 1.2233 1.2328 1.2328 1.4797 1.4797 1.9547 1.9547 2.1169 2.1169 2.2189 2.2189 2.3396 2.3396 2.5236 2.5236 5.2721 5.2721 5.2742 5.2742 5.8685 5.8685 5.9029 5.9029 6.0023 6.0023 6.0522 6.0522 6.3610 6.3610 6.7575 6.7575 7.3288 7.3288 7.3389 7.3389 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 0.9995 0.9995 0.9941 0.9941 0.1017 0.1017 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2626 ( 5488 PWs) bands (ev): -65.8241 -65.8241 -65.8241 -65.8241 -37.8939 -37.8939 -37.8939 -37.8939 -36.9166 -36.9166 -36.9166 -36.9166 -36.7970 -36.7970 -36.7969 -36.7969 -10.7435 -10.7435 -10.7434 -10.7434 -10.2044 -10.2044 -10.2044 -10.2044 -0.3626 -0.3626 -0.3626 -0.3626 1.2116 1.2116 1.2117 1.2117 1.2716 1.2716 1.2717 1.2717 1.3981 1.3981 1.3981 1.3981 2.1234 2.1234 2.1235 2.1235 2.2409 2.2409 2.2409 2.2409 5.3356 5.3356 5.3356 5.3356 5.9142 5.9142 5.9142 5.9142 6.1730 6.1730 6.1730 6.1730 6.4255 6.4255 6.4255 6.4255 7.3081 7.3081 7.3081 7.3081 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 0.9866 0.9866 0.9865 0.9865 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 0.1458-0.0000 ( 5453 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8940 -37.8940 -37.8937 -37.8937 -36.9167 -36.9167 -36.9164 -36.9164 -36.7970 -36.7970 -36.7968 -36.7968 -10.8842 -10.8842 -10.5171 -10.5171 -10.2527 -10.2527 -10.2397 -10.2397 -0.7125 -0.7125 -0.1450 -0.1450 0.6688 0.6688 1.0728 1.0728 1.2118 1.2118 1.2139 1.2139 1.6238 1.6238 1.9815 1.9815 2.0798 2.0798 2.3356 2.3356 2.4132 2.4132 2.4955 2.4955 5.2640 5.2640 5.2734 5.2734 5.8617 5.8617 5.9033 5.9033 6.0061 6.0061 6.0787 6.0787 6.3607 6.3607 6.7757 6.7757 7.3151 7.3151 7.3260 7.3260 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 0.9997 0.9997 0.9939 0.9939 0.0789 0.0789 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1458 0.1313 ( 5455 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8940 -37.8940 -37.8938 -37.8938 -36.9166 -36.9166 -36.9164 -36.9164 -36.7970 -36.7970 -36.7969 -36.7969 -10.8337 -10.8337 -10.5709 -10.5709 -10.2698 -10.2698 -10.2267 -10.2267 -0.5945 -0.5945 -0.1611 -0.1611 0.7505 0.7505 1.1629 1.1629 1.2124 1.2124 1.2219 1.2219 1.6209 1.6209 1.9009 1.9009 2.0348 2.0348 2.1283 2.1283 2.2889 2.2889 2.5111 2.5111 5.1910 5.1910 5.3320 5.3320 5.8587 5.8587 5.9133 5.9133 6.0366 6.0366 6.1623 6.1623 6.3402 6.3402 6.6548 6.6548 7.2942 7.2942 7.3464 7.3464 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 0.9998 0.9998 0.9874 0.9874 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1458-0.2626 ( 5458 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8939 -37.8939 -37.8938 -37.8938 -36.9166 -36.9166 -36.9165 -36.9165 -36.7970 -36.7970 -36.7969 -36.7969 -10.7059 -10.7059 -10.7059 -10.7059 -10.2483 -10.2483 -10.2483 -10.2483 -0.3381 -0.3381 -0.3381 -0.3381 1.1266 1.1266 1.1266 1.1266 1.2107 1.2107 1.2107 1.2107 1.5392 1.5392 1.5392 1.5392 2.1452 2.1452 2.1453 2.1453 2.2731 2.2731 2.2731 2.2731 5.2662 5.2662 5.2662 5.2662 5.8884 5.8884 5.8885 5.8885 6.1647 6.1647 6.1647 6.1647 6.4052 6.4052 6.4053 6.4053 7.3208 7.3208 7.3209 7.3209 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 0.9980 0.9980 0.9980 0.9980 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 = 0.0000-0.2916 0.0000 ( 5462 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8939 -37.8939 -37.8939 -37.8939 -36.9166 -36.9166 -36.9165 -36.9165 -36.7970 -36.7970 -36.7969 -36.7969 -10.7008 -10.7008 -10.7008 -10.7008 -10.2523 -10.2523 -10.2523 -10.2523 -0.4803 -0.4803 -0.4803 -0.4803 1.1484 1.1484 1.1485 1.1485 1.2023 1.2023 1.2023 1.2023 1.6227 1.6227 1.6227 1.6227 2.1815 2.1815 2.1816 2.1816 2.3849 2.3849 2.3849 2.3849 5.3281 5.3281 5.3281 5.3281 5.9072 5.9072 5.9073 5.9073 6.1862 6.1862 6.1862 6.1862 6.4737 6.4737 6.4738 6.4738 7.2811 7.2811 7.2812 7.2812 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 0.9919 0.9919 0.9919 0.9919 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 = 0.0000-0.2916 0.1313 ( 5450 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8939 -37.8939 -37.8938 -37.8938 -36.9165 -36.9165 -36.9165 -36.9165 -36.7970 -36.7970 -36.7969 -36.7969 -10.6814 -10.6814 -10.6814 -10.6814 -10.2754 -10.2754 -10.2754 -10.2754 -0.3975 -0.3975 -0.3975 -0.3975 1.0488 1.0488 1.0488 1.0488 1.1981 1.1981 1.1982 1.1982 1.7390 1.7390 1.7390 1.7390 2.1725 2.1725 2.1726 2.1726 2.2813 2.2813 2.2814 2.2814 5.2613 5.2613 5.2613 5.2613 5.8846 5.8846 5.8847 5.8847 6.1610 6.1610 6.1610 6.1610 6.4409 6.4409 6.4410 6.4410 7.3076 7.3076 7.3077 7.3077 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 0.9985 0.9985 0.9984 0.9984 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 = 0.0000-0.2916-0.2626 ( 5436 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8938 -37.8938 -37.8938 -37.8938 -36.9165 -36.9165 -36.9165 -36.9165 -36.7969 -36.7969 -36.7969 -36.7969 -10.6595 -10.6595 -10.6595 -10.6595 -10.3010 -10.3010 -10.3010 -10.3010 -0.3045 -0.3045 -0.3045 -0.3045 0.9555 0.9555 0.9555 0.9555 1.1990 1.1990 1.1990 1.1990 1.8513 1.8513 1.8514 1.8514 2.1146 2.1146 2.1146 2.1146 2.2122 2.2122 2.2123 2.2123 5.1865 5.1865 5.1865 5.1865 5.8629 5.8629 5.8629 5.8629 6.1329 6.1329 6.1329 6.1329 6.4295 6.4295 6.4295 6.4295 7.3331 7.3331 7.3332 7.3332 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 0.9997 0.9997 0.9997 0.9997 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 = 0.1250-0.0000-0.0000 ( 5463 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8948 -37.8948 -37.8944 -37.8944 -36.9175 -36.9175 -36.9172 -36.9172 -36.7982 -36.7982 -36.7979 -36.7979 -10.8871 -10.8871 -10.4107 -10.4107 -10.2219 -10.2219 -10.2171 -10.2171 -0.7294 -0.7294 0.3182 0.3182 0.5584 0.5584 0.7606 0.7606 0.9990 0.9990 1.2295 1.2295 1.4343 1.4343 1.5607 1.5607 1.8970 1.8970 2.3283 2.3283 2.5008 2.5008 2.5955 2.5955 5.3562 5.3562 5.3842 5.3842 5.8468 5.8468 5.8657 5.8657 5.9236 5.9236 6.0155 6.0155 6.3733 6.3733 6.8138 6.8138 7.1958 7.1958 7.2145 7.2145 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 0.9999 0.9999 0.9996 0.9996 0.9735 0.9735 0.0411 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1313 ( 5465 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8947 -37.8947 -37.8944 -37.8944 -36.9174 -36.9174 -36.9172 -36.9172 -36.7981 -36.7981 -36.7980 -36.7980 -10.8314 -10.8314 -10.5085 -10.5085 -10.2102 -10.2102 -10.1932 -10.1932 -0.5915 -0.5915 0.1217 0.1217 0.6809 0.6809 0.9460 0.9460 1.0395 1.0395 1.1838 1.1838 1.5257 1.5257 1.6101 1.6101 1.7462 1.7462 2.1787 2.1787 2.3023 2.3023 2.4631 2.4631 5.4626 5.4626 5.4826 5.4826 5.8372 5.8372 5.9168 5.9168 5.9730 5.9730 6.0744 6.0744 6.3249 6.3249 6.6595 6.6595 7.1843 7.1843 7.2584 7.2584 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 0.9838 0.9838 0.4935 0.4935 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2626 ( 5458 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8945 -37.8945 -37.8945 -37.8945 -36.9173 -36.9173 -36.9172 -36.9172 -36.7981 -36.7981 -36.7979 -36.7979 -10.6852 -10.6852 -10.6847 -10.6847 -10.1903 -10.1903 -10.1894 -10.1894 -0.2565 -0.2565 -0.2536 -0.2536 0.9717 0.9717 0.9837 0.9837 1.2167 1.2167 1.2419 1.2419 1.3993 1.3993 1.4147 1.4147 1.8804 1.8804 1.9104 1.9104 2.2286 2.2286 2.2401 2.2401 5.5584 5.5584 5.5600 5.5600 5.8954 5.8954 5.9124 5.9124 6.1036 6.1036 6.1190 6.1190 6.3741 6.3741 6.3814 6.3814 7.2010 7.2010 7.2047 7.2047 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 0.9966 0.9966 0.9882 0.9882 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1458-0.0000 ( 5446 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8947 -37.8947 -37.8944 -37.8944 -36.9174 -36.9174 -36.9172 -36.9172 -36.7981 -36.7981 -36.7979 -36.7979 -10.8171 -10.8171 -10.4708 -10.4708 -10.2368 -10.2368 -10.2233 -10.2233 -0.5992 -0.5992 -0.0593 -0.0593 0.6849 0.6849 0.9199 0.9199 1.1240 1.1240 1.2637 1.2637 1.4443 1.4443 1.7510 1.7510 1.7887 1.7887 2.2205 2.2205 2.3885 2.3885 2.4271 2.4271 5.4452 5.4452 5.4843 5.4843 5.8353 5.8353 5.8933 5.8933 5.9684 5.9684 6.1218 6.1218 6.3266 6.3266 6.6618 6.6618 7.1861 7.1861 7.2202 7.2202 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 0.9971 0.9971 0.5779 0.5779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1458 0.1313 ( 5458 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8947 -37.8947 -37.8944 -37.8944 -36.9174 -36.9174 -36.9172 -36.9172 -36.7981 -36.7981 -36.7980 -36.7980 -10.7693 -10.7693 -10.5212 -10.5212 -10.2522 -10.2522 -10.2114 -10.2114 -0.4877 -0.4877 -0.0790 -0.0790 0.6635 0.6635 0.9879 0.9879 1.1715 1.1715 1.3058 1.3058 1.5108 1.5108 1.6105 1.6105 1.8604 1.8604 2.0690 2.0690 2.1944 2.1944 2.4244 2.4244 5.3671 5.3671 5.5521 5.5521 5.8460 5.8460 5.9133 5.9133 6.0131 6.0131 6.1520 6.1520 6.3123 6.3123 6.5750 6.5750 7.1858 7.1858 7.2205 7.2205 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 0.9999 0.9999 0.9874 0.9874 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1458-0.2626 ( 5452 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8946 -37.8946 -37.8945 -37.8945 -36.9173 -36.9173 -36.9173 -36.9173 -36.7981 -36.7981 -36.7980 -36.7980 -10.6488 -10.6488 -10.6484 -10.6484 -10.2321 -10.2321 -10.2314 -10.2314 -0.2474 -0.2474 -0.2457 -0.2457 0.8239 0.8239 0.8280 0.8280 1.3440 1.3440 1.3607 1.3607 1.5672 1.5672 1.5693 1.5693 1.8030 1.8030 1.8179 1.8179 2.2419 2.2419 2.2442 2.2442 5.4603 5.4603 5.4619 5.4619 5.8736 5.8736 5.8860 5.8860 6.1127 6.1127 6.1249 6.1249 6.4109 6.4109 6.4144 6.4144 7.1876 7.1876 7.1897 7.1897 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 0.9993 0.9993 0.9983 0.9983 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 = 0.1250-0.2916 0.0000 ( 5420 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8945 -37.8945 -37.8945 -37.8945 -36.9173 -36.9173 -36.9172 -36.9172 -36.7980 -36.7980 -36.7979 -36.7979 -10.6432 -10.6432 -10.6430 -10.6430 -10.2367 -10.2367 -10.2359 -10.2359 -0.3733 -0.3733 -0.3716 -0.3716 0.9130 0.9130 0.9342 0.9342 1.2305 1.2305 1.2630 1.2630 1.5393 1.5393 1.5966 1.5966 1.8550 1.8550 1.9069 1.9069 2.3885 2.3885 2.3994 2.3994 5.5380 5.5380 5.5423 5.5423 5.8760 5.8760 5.8988 5.8988 6.1190 6.1190 6.1236 6.1236 6.3954 6.3954 6.4160 6.4160 7.1887 7.1887 7.1890 7.1890 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 0.9992 0.9992 0.9956 0.9956 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 = 0.1250-0.2916 0.1313 ( 5452 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8946 -37.8946 -37.8945 -37.8945 -36.9173 -36.9173 -36.9173 -36.9173 -36.7981 -36.7981 -36.7980 -36.7980 -10.6244 -10.6244 -10.6242 -10.6242 -10.2585 -10.2585 -10.2579 -10.2579 -0.3056 -0.3056 -0.3042 -0.3042 0.7981 0.7981 0.8068 0.8068 1.3172 1.3172 1.3249 1.3249 1.6571 1.6571 1.6993 1.6993 1.8462 1.8462 1.8956 1.8956 2.2552 2.2552 2.2651 2.2651 5.4505 5.4505 5.4506 5.4506 5.8701 5.8701 5.8829 5.8829 6.1155 6.1155 6.1164 6.1164 6.4271 6.4271 6.4379 6.4379 7.1772 7.1772 7.1780 7.1780 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 0.9995 0.9995 0.9986 0.9986 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 = 0.1250-0.2916-0.2626 ( 5444 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8945 -37.8945 -37.8945 -37.8945 -36.9173 -36.9173 -36.9172 -36.9172 -36.7980 -36.7980 -36.7980 -36.7980 -10.6030 -10.6030 -10.6030 -10.6030 -10.2827 -10.2827 -10.2827 -10.2827 -0.2280 -0.2280 -0.2280 -0.2280 0.6940 0.6940 0.6941 0.6941 1.4140 1.4140 1.4140 1.4140 1.7389 1.7389 1.7390 1.7390 1.9260 1.9260 1.9261 1.9261 2.0724 2.0724 2.0724 2.0724 5.3616 5.3616 5.3617 5.3617 5.8630 5.8630 5.8630 5.8630 6.1187 6.1187 6.1187 6.1187 6.4480 6.4480 6.4480 6.4480 7.1775 7.1775 7.1776 7.1776 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 0.9997 0.9997 0.9997 0.9997 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 = 0.2500-0.0000-0.0000 ( 5423 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8963 -37.8963 -37.8960 -37.8960 -36.9193 -36.9193 -36.9192 -36.9192 -36.8006 -36.8006 -36.8004 -36.8004 -10.7007 -10.7007 -10.3196 -10.3196 -10.1805 -10.1805 -10.1767 -10.1767 -0.4306 -0.4306 0.4495 0.4495 0.5010 0.5010 0.6122 0.6122 0.7513 0.7513 0.9222 0.9222 1.0862 1.0862 1.2713 1.2713 1.5763 1.5763 2.2007 2.2007 2.2977 2.2977 2.3566 2.3566 5.6337 5.6337 5.6525 5.6525 5.7015 5.7015 5.9631 5.9631 5.9978 5.9978 6.0872 6.0872 6.3456 6.3456 6.6493 6.6493 7.1018 7.1018 7.1223 7.1223 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 0.6688 0.6688 0.1365 0.1365 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1313 ( 5437 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8963 -37.8963 -37.8961 -37.8961 -36.9193 -36.9193 -36.9192 -36.9192 -36.8006 -36.8006 -36.8004 -36.8004 -10.6549 -10.6549 -10.3960 -10.3960 -10.1719 -10.1719 -10.1588 -10.1588 -0.3022 -0.3022 0.3309 0.3309 0.4002 0.4002 0.7054 0.7054 0.7441 0.7441 0.8021 0.8021 1.2064 1.2064 1.4523 1.4523 1.5762 1.5762 2.1162 2.1162 2.2306 2.2306 2.2643 2.2643 5.6760 5.6760 5.7470 5.7470 5.7648 5.7648 5.9327 5.9327 5.9909 5.9909 6.0815 6.0815 6.3135 6.3135 6.4767 6.4767 7.1333 7.1333 7.2656 7.2656 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 0.9497 0.9497 0.2070 0.2070 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2626 ( 5458 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8962 -37.8962 -37.8962 -37.8962 -36.9193 -36.9193 -36.9192 -36.9192 -36.8007 -36.8007 -36.8005 -36.8005 -10.5365 -10.5365 -10.5359 -10.5359 -10.1573 -10.1573 -10.1560 -10.1560 0.0097 0.0097 0.0152 0.0152 0.4769 0.4769 0.4861 0.4861 0.7735 0.7735 0.7891 0.7891 1.4822 1.4822 1.4906 1.4906 1.8025 1.8025 1.8152 1.8152 2.1546 2.1546 2.1580 2.1580 5.7781 5.7781 5.8068 5.8068 5.8955 5.8955 5.9006 5.9006 5.9997 5.9997 6.0198 6.0198 6.2866 6.2866 6.3059 6.3059 7.2485 7.2485 7.2506 7.2506 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 0.9966 0.9966 0.9950 0.9950 0.1209 0.1209 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458-0.0000 ( 5431 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8963 -37.8963 -37.8960 -37.8960 -36.9193 -36.9193 -36.9191 -36.9191 -36.8006 -36.8006 -36.8004 -36.8004 -10.6415 -10.6415 -10.3594 -10.3594 -10.1998 -10.1998 -10.1841 -10.1841 -0.3145 -0.3145 0.1403 0.1403 0.6064 0.6064 0.6491 0.6491 0.7327 0.7327 0.8419 0.8419 1.2371 1.2371 1.3114 1.3114 1.6646 1.6646 2.0736 2.0736 2.2581 2.2581 2.4054 2.4054 5.6856 5.6856 5.7305 5.7305 5.7948 5.7948 5.8939 5.8939 5.9821 5.9821 6.0586 6.0586 6.3571 6.3571 6.4538 6.4538 7.1467 7.1467 7.2234 7.2234 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 0.9970 0.9970 0.3339 0.3339 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458 0.1313 ( 5446 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8963 -37.8963 -37.8961 -37.8961 -36.9193 -36.9193 -36.9192 -36.9192 -36.8007 -36.8007 -36.8005 -36.8005 -10.6023 -10.6023 -10.4003 -10.4003 -10.2094 -10.2094 -10.1765 -10.1765 -0.2395 -0.2395 0.0764 0.0764 0.4895 0.4895 0.6251 0.6251 0.7697 0.7697 0.8989 0.8989 1.3450 1.3450 1.4275 1.4275 1.6853 1.6853 1.9825 1.9825 2.2207 2.2207 2.3046 2.3046 5.6420 5.6420 5.7454 5.7454 5.8713 5.8713 5.9236 5.9236 5.9529 5.9529 6.0413 6.0413 6.3002 6.3002 6.4960 6.4960 7.0987 7.0987 7.2703 7.2703 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 0.9994 0.9994 0.9735 0.9735 0.8108 0.8108 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458-0.2626 ( 5450 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8962 -37.8962 -37.8962 -37.8962 -36.9193 -36.9193 -36.9192 -36.9192 -36.8006 -36.8006 -36.8005 -36.8005 -10.5040 -10.5040 -10.5034 -10.5034 -10.1929 -10.1929 -10.1918 -10.1918 -0.0681 -0.0681 -0.0672 -0.0672 0.4674 0.4674 0.4707 0.4707 0.8713 0.8713 0.8930 0.8930 1.5812 1.5812 1.5941 1.5941 1.7380 1.7380 1.7409 1.7409 2.1695 2.1695 2.1704 2.1704 5.7311 5.7311 5.7342 5.7342 5.8210 5.8210 5.8509 5.8509 6.0111 6.0111 6.0406 6.0406 6.3987 6.3987 6.4053 6.4053 7.1761 7.1761 7.1772 7.1772 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 0.9999 0.9999 0.0561 0.0561 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2916 0.0000 ( 5426 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8962 -37.8962 -37.8961 -37.8961 -36.9193 -36.9193 -36.9191 -36.9191 -36.8006 -36.8006 -36.8004 -36.8004 -10.4964 -10.4964 -10.4961 -10.4961 -10.2004 -10.2004 -10.1991 -10.1991 -0.0997 -0.0997 -0.0950 -0.0950 0.6072 0.6072 0.6123 0.6123 0.7323 0.7323 0.7466 0.7466 1.4542 1.4542 1.4673 1.4673 1.7025 1.7025 1.7230 1.7230 2.3841 2.3841 2.3858 2.3858 5.7684 5.7684 5.7731 5.7731 5.8983 5.8983 5.9127 5.9127 5.9647 5.9647 5.9780 5.9780 6.2980 6.2980 6.3244 6.3244 7.2474 7.2474 7.2481 7.2481 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 0.9958 0.9958 0.9879 0.9879 0.6414 0.6414 0.4026 0.4026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2916 0.1313 ( 5454 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8962 -37.8962 -37.8962 -37.8962 -36.9193 -36.9193 -36.9192 -36.9192 -36.8007 -36.8007 -36.8005 -36.8005 -10.4802 -10.4802 -10.4799 -10.4799 -10.2180 -10.2180 -10.2171 -10.2171 -0.1102 -0.1102 -0.1076 -0.1076 0.4862 0.4862 0.4875 0.4875 0.8856 0.8856 0.8996 0.8996 1.5396 1.5396 1.5457 1.5457 1.7258 1.7258 1.7378 1.7378 2.2758 2.2758 2.2789 2.2789 5.7084 5.7084 5.7154 5.7154 5.8628 5.8628 5.8665 5.8665 5.9872 5.9872 5.9947 5.9947 6.4033 6.4033 6.4192 6.4192 7.1686 7.1686 7.1699 7.1699 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 0.9997 0.9997 0.9996 0.9996 0.2558 0.2558 0.1648 0.1648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2916-0.2626 ( 5452 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8962 -37.8962 -37.8962 -37.8962 -36.9193 -36.9193 -36.9192 -36.9192 -36.8006 -36.8006 -36.8005 -36.8005 -10.4614 -10.4614 -10.4614 -10.4614 -10.2379 -10.2379 -10.2379 -10.2379 -0.1141 -0.1141 -0.1141 -0.1141 0.4030 0.4030 0.4030 0.4030 1.0119 1.0119 1.0119 1.0119 1.5966 1.5966 1.5966 1.5966 1.8283 1.8283 1.8283 1.8283 2.1092 2.1092 2.1092 2.1092 5.6406 5.6406 5.6407 5.6407 5.8856 5.8856 5.8856 5.8856 5.9695 5.9695 5.9695 5.9695 6.5081 6.5081 6.5081 6.5081 7.0886 7.0886 7.0886 7.0886 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 0.9983 0.9983 0.9983 0.9983 0.5577 0.5577 0.5575 0.5575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 5430 PWs) bands (ev): -65.8232 -65.8232 -65.8231 -65.8231 -37.8980 -37.8980 -37.8978 -37.8978 -36.9214 -36.9214 -36.9213 -36.9213 -36.8030 -36.8030 -36.8028 -36.8028 -10.4720 -10.4720 -10.2557 -10.2557 -10.1382 -10.1382 -10.1359 -10.1359 -0.2885 -0.2885 0.0820 0.0820 0.2791 0.2791 0.4345 0.4345 0.6075 0.6075 0.6378 0.6378 1.2851 1.2851 1.3590 1.3590 1.5095 1.5095 1.9310 1.9310 1.9849 1.9849 2.2639 2.2639 5.5528 5.5528 5.7669 5.7669 5.9283 5.9283 5.9934 5.9934 6.0757 6.0757 6.0834 6.0834 6.3650 6.3650 6.4057 6.4057 7.2491 7.2491 7.2591 7.2591 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 0.9631 0.9631 0.1785 0.1785 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1313 ( 5439 PWs) bands (ev): -65.8231 -65.8231 -65.8231 -65.8231 -37.8979 -37.8979 -37.8978 -37.8978 -36.9214 -36.9214 -36.9213 -36.9213 -36.8030 -36.8030 -36.8028 -36.8028 -10.4433 -10.4433 -10.2926 -10.2926 -10.1354 -10.1354 -10.1315 -10.1315 -0.3028 -0.3028 -0.0532 -0.0532 0.2805 0.2805 0.4903 0.4903 0.5429 0.5429 0.7209 0.7209 1.3157 1.3157 1.3589 1.3589 1.6660 1.6660 1.9314 1.9314 1.9771 1.9771 2.2333 2.2333 5.5251 5.5251 5.7268 5.7268 5.9105 5.9105 5.9717 5.9717 6.0878 6.0878 6.1043 6.1043 6.3383 6.3383 6.3790 6.3790 7.3318 7.3318 7.4038 7.4038 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 0.9897 0.9897 0.5177 0.5177 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2626 ( 5432 PWs) bands (ev): -65.8231 -65.8231 -65.8231 -65.8231 -37.8979 -37.8979 -37.8978 -37.8978 -36.9214 -36.9214 -36.9212 -36.9212 -36.8030 -36.8030 -36.8028 -36.8028 -10.3712 -10.3712 -10.3711 -10.3711 -10.1311 -10.1311 -10.1303 -10.1303 -0.2461 -0.2461 -0.2373 -0.2373 0.3452 0.3452 0.3740 0.3740 0.6621 0.6621 0.7036 0.7036 1.3460 1.3460 1.3670 1.3670 1.8886 1.8886 1.8987 1.8987 2.0628 2.0628 2.0705 2.0705 5.5616 5.5616 5.5817 5.5817 5.9676 5.9676 5.9905 5.9905 6.0614 6.0614 6.0875 6.0875 6.3251 6.3251 6.3518 6.3518 7.4816 7.4816 7.4842 7.4842 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 0.5920 0.5920 0.2124 0.2124 0.0015 0.0015 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1458-0.0000 ( 5435 PWs) bands (ev): -65.8232 -65.8232 -65.8231 -65.8231 -37.8980 -37.8980 -37.8978 -37.8978 -36.9214 -36.9214 -36.9212 -36.9212 -36.8030 -36.8030 -36.8028 -36.8028 -10.4302 -10.4302 -10.2595 -10.2595 -10.1672 -10.1672 -10.1478 -10.1478 -0.2283 -0.2283 0.0335 0.0335 0.2522 0.2522 0.3024 0.3024 0.6131 0.6131 0.7440 0.7440 1.2451 1.2451 1.3431 1.3431 1.5090 1.5090 1.7763 1.7763 2.1623 2.1623 2.4058 2.4058 5.5700 5.5700 5.7742 5.7742 5.8445 5.8445 5.9559 5.9559 6.0523 6.0523 6.0733 6.0733 6.3293 6.3293 6.4299 6.4299 7.3413 7.3413 7.3947 7.3947 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 0.9999 0.9999 0.7745 0.7745 0.0029 0.0029 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1458 0.1313 ( 5439 PWs) bands (ev): -65.8232 -65.8232 -65.8231 -65.8231 -37.8980 -37.8980 -37.8978 -37.8978 -36.9214 -36.9214 -36.9213 -36.9213 -36.8030 -36.8030 -36.8028 -36.8028 -10.4060 -10.4060 -10.2849 -10.2849 -10.1659 -10.1659 -10.1483 -10.1483 -0.3028 -0.3028 -0.1100 -0.1100 0.2903 0.2903 0.3877 0.3877 0.5564 0.5564 0.7938 0.7938 1.3026 1.3026 1.3622 1.3622 1.6395 1.6395 1.8075 1.8075 2.1681 2.1681 2.3591 2.3591 5.5608 5.5608 5.7262 5.7262 5.8998 5.8998 5.9692 5.9692 6.0028 6.0028 6.0744 6.0744 6.3382 6.3382 6.4471 6.4471 7.2540 7.2540 7.4883 7.4883 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 0.9953 0.9953 0.5625 0.5625 0.0981 0.0981 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1458-0.2626 ( 5440 PWs) bands (ev): -65.8231 -65.8231 -65.8231 -65.8231 -37.8979 -37.8979 -37.8979 -37.8979 -36.9214 -36.9214 -36.9213 -36.9213 -36.8030 -36.8030 -36.8028 -36.8028 -10.3463 -10.3463 -10.3462 -10.3462 -10.1568 -10.1568 -10.1562 -10.1562 -0.2926 -0.2926 -0.2879 -0.2879 0.3283 0.3283 0.3454 0.3454 0.6946 0.6946 0.7259 0.7259 1.3572 1.3572 1.3758 1.3758 1.8299 1.8299 1.8303 1.8303 2.2206 2.2206 2.2220 2.2220 5.6117 5.6117 5.6281 5.6281 5.9136 5.9136 5.9293 5.9293 6.0573 6.0573 6.0809 6.0809 6.3770 6.3770 6.3926 6.3926 7.3797 7.3797 7.3818 7.3818 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 0.9871 0.9871 0.9605 0.9605 0.0020 0.0020 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2916-0.0000 ( 5436 PWs) bands (ev): -65.8231 -65.8231 -65.8231 -65.8231 -37.8979 -37.8979 -37.8978 -37.8978 -36.9215 -36.9215 -36.9212 -36.9212 -36.8031 -36.8031 -36.8027 -36.8027 -10.3310 -10.3310 -10.3308 -10.3308 -10.1734 -10.1734 -10.1724 -10.1724 -0.0961 -0.0961 -0.0878 -0.0878 0.2156 0.2156 0.2442 0.2442 0.6597 0.6597 0.7028 0.7028 1.2923 1.2923 1.3076 1.3076 1.5771 1.5771 1.5911 1.5911 2.4071 2.4071 2.4229 2.4229 5.6390 5.6390 5.6419 5.6419 5.8539 5.8539 5.8863 5.8863 6.0595 6.0595 6.0709 6.0709 6.3605 6.3605 6.3711 6.3711 7.4909 7.4909 7.4913 7.4913 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 0.9998 0.9998 0.9983 0.9983 0.0017 0.0017 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2916 0.1313 ( 5422 PWs) bands (ev): -65.8231 -65.8231 -65.8231 -65.8231 -37.8979 -37.8979 -37.8978 -37.8978 -36.9214 -36.9214 -36.9212 -36.9212 -36.8030 -36.8030 -36.8028 -36.8028 -10.3219 -10.3219 -10.3218 -10.3218 -10.1823 -10.1823 -10.1815 -10.1815 -0.2276 -0.2276 -0.2236 -0.2236 0.2560 0.2560 0.2749 0.2749 0.7094 0.7094 0.7416 0.7416 1.3459 1.3459 1.3604 1.3604 1.6699 1.6699 1.6851 1.6851 2.3717 2.3717 2.3857 2.3857 5.6620 5.6620 5.6709 5.6709 5.8475 5.8475 5.8831 5.8831 6.0419 6.0419 6.0535 6.0535 6.4003 6.4003 6.4111 6.4111 7.3788 7.3788 7.3798 7.3798 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 0.9999 0.9999 0.9986 0.9986 0.0061 0.0061 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2916-0.2626 ( 5444 PWs) bands (ev): -65.8231 -65.8231 -65.8231 -65.8231 -37.8979 -37.8979 -37.8979 -37.8979 -36.9214 -36.9214 -36.9214 -36.9214 -36.8030 -36.8030 -36.8029 -36.8029 -10.3115 -10.3115 -10.3114 -10.3114 -10.1923 -10.1923 -10.1923 -10.1923 -0.3157 -0.3157 -0.3157 -0.3157 0.2452 0.2452 0.2452 0.2452 0.7908 0.7908 0.7908 0.7908 1.3821 1.3821 1.3821 1.3821 1.8126 1.8126 1.8127 1.8127 2.3161 2.3161 2.3161 2.3161 5.6821 5.6821 5.6821 5.6821 5.9203 5.9203 5.9203 5.9203 5.9710 5.9710 5.9711 5.9711 6.4700 6.4700 6.4700 6.4700 7.2530 7.2530 7.2531 7.2531 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 0.9791 0.9791 0.9791 0.9791 0.5295 0.5295 0.5292 0.5292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5418 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9223 -36.9223 -36.9222 -36.9222 -36.8038 -36.8038 -36.8038 -36.8038 -10.3008 -10.3008 -10.3008 -10.3008 -10.1197 -10.1197 -10.1197 -10.1197 -0.3318 -0.3318 -0.3318 -0.3318 0.5070 0.5070 0.5070 0.5070 0.5523 0.5523 0.5524 0.5524 1.2189 1.2189 1.2189 1.2189 1.8645 1.8645 1.8645 1.8645 1.9563 1.9563 1.9563 1.9563 5.6133 5.6133 5.6133 5.6133 6.0403 6.0403 6.0403 6.0403 6.1299 6.1299 6.1299 6.1299 6.3024 6.3024 6.3024 6.3024 7.3609 7.3609 7.3610 7.3610 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 0.0069 0.0069 0.0069 0.0069 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 =-0.5000 0.0000 0.1313 ( 5428 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9223 -36.9223 -36.9222 -36.9222 -36.8039 -36.8039 -36.8037 -36.8037 -10.2971 -10.2971 -10.2966 -10.2966 -10.1233 -10.1233 -10.1233 -10.1233 -0.4266 -0.4266 -0.4211 -0.4211 0.4626 0.4626 0.4920 0.4920 0.6343 0.6343 0.6774 0.6774 1.2155 1.2155 1.2345 1.2345 1.8697 1.8697 1.8812 1.8812 2.0161 2.0161 2.0298 2.0298 5.5304 5.5304 5.5429 5.5429 5.9923 5.9923 6.0278 6.0278 6.1025 6.1025 6.1370 6.1370 6.3361 6.3361 6.3585 6.3585 7.4752 7.4752 7.4794 7.4794 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 0.1906 0.1906 0.0171 0.0171 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2626 ( 5432 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9223 -36.9223 -36.9221 -36.9221 -36.8040 -36.8040 -36.8037 -36.8037 -10.2932 -10.2932 -10.2923 -10.2923 -10.1271 -10.1271 -10.1270 -10.1270 -0.5040 -0.5040 -0.4975 -0.4975 0.4436 0.4436 0.4721 0.4721 0.7103 0.7103 0.7576 0.7576 1.2111 1.2111 1.2373 1.2373 1.8879 1.8879 1.9079 1.9079 2.0812 2.0812 2.0969 2.0969 5.4459 5.4459 5.4633 5.4633 5.9661 5.9661 5.9958 5.9958 6.1014 6.1014 6.1334 6.1334 6.3701 6.3701 6.3967 6.3967 7.6158 7.6158 7.6189 7.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6173 0.6173 0.1545 0.1545 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1458 0.0000 ( 5458 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8987 -37.8987 -37.8986 -37.8986 -36.9224 -36.9224 -36.9222 -36.9222 -36.8040 -36.8040 -36.8037 -36.8037 -10.2787 -10.2787 -10.2780 -10.2780 -10.1427 -10.1427 -10.1424 -10.1424 -0.3360 -0.3360 -0.3327 -0.3327 0.3373 0.3373 0.3582 0.3582 0.7141 0.7141 0.7532 0.7532 1.1744 1.1744 1.1888 1.1888 1.6062 1.6062 1.6224 1.6224 2.2638 2.2638 2.2745 2.2745 5.5840 5.5840 5.5924 5.5924 5.9147 5.9147 5.9576 5.9576 6.0885 6.0885 6.1140 6.1140 6.3857 6.3857 6.3902 6.3902 7.4898 7.4898 7.4904 7.4904 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 0.9860 0.9860 0.7515 0.7515 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1458 0.1313 ( 5436 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9224 -36.9224 -36.9222 -36.9222 -36.8040 -36.8040 -36.8037 -36.8037 -10.2786 -10.2786 -10.2737 -10.2737 -10.1469 -10.1469 -10.1415 -10.1415 -0.4678 -0.4678 -0.3879 -0.3879 0.3558 0.3558 0.3760 0.3760 0.6465 0.6465 0.8323 0.8323 1.1949 1.1949 1.2170 1.2170 1.6649 1.6649 1.7827 1.7827 2.2702 2.2702 2.2897 2.2897 5.5089 5.5089 5.5956 5.5956 5.9251 5.9251 6.0191 6.0191 6.0718 6.0718 6.1142 6.1142 6.3606 6.3606 6.3996 6.3996 7.3702 7.3702 7.6191 7.6191 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 0.9705 0.9705 0.0318 0.0318 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1458-0.2626 ( 5448 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8987 -37.8987 -37.8986 -37.8986 -36.9224 -36.9224 -36.9222 -36.9222 -36.8040 -36.8040 -36.8038 -36.8038 -10.2743 -10.2743 -10.2736 -10.2736 -10.1458 -10.1458 -10.1458 -10.1458 -0.5107 -0.5107 -0.5071 -0.5071 0.3506 0.3506 0.3617 0.3617 0.7465 0.7465 0.7763 0.7763 1.2098 1.2098 1.2323 1.2323 1.8487 1.8487 1.8507 1.8507 2.2848 2.2848 2.2856 2.2856 5.5037 5.5037 5.5182 5.5182 5.9772 5.9772 6.0008 6.0008 6.0879 6.0879 6.1132 6.1132 6.3603 6.3603 6.3823 6.3823 7.5074 7.5074 7.5101 7.5101 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 0.4178 0.4178 0.1120 0.1120 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2916 0.0000 ( 5440 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8985 -37.8985 -36.9224 -36.9224 -36.9221 -36.9221 -36.8040 -36.8040 -36.8036 -36.8036 -10.2432 -10.2432 -10.2420 -10.2420 -10.1787 -10.1787 -10.1787 -10.1787 -0.3428 -0.3428 -0.3387 -0.3387 0.2846 0.2846 0.3052 0.3052 0.7906 0.7906 0.8350 0.8350 1.1402 1.1402 1.1581 1.1581 1.4841 1.4841 1.4994 1.4994 2.4463 2.4463 2.4664 2.4664 5.5406 5.5406 5.5471 5.5471 5.8451 5.8451 5.8813 5.8813 6.0896 6.0896 6.1100 6.1100 6.4229 6.4229 6.4245 6.4245 7.6373 7.6373 7.6374 7.6374 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 0.9999 0.9999 0.9988 0.9988 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2916 0.1313 ( 5432 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9223 -36.9223 -36.9222 -36.9222 -36.8040 -36.8040 -36.8037 -36.8037 -10.2451 -10.2451 -10.2442 -10.2442 -10.1759 -10.1759 -10.1758 -10.1758 -0.4298 -0.4298 -0.4268 -0.4268 0.2517 0.2517 0.2665 0.2665 0.7942 0.7942 0.8267 0.8267 1.1870 1.1870 1.2026 1.2026 1.6584 1.6584 1.6742 1.6742 2.4325 2.4325 2.4498 2.4498 5.5609 5.5609 5.5694 5.5694 5.8855 5.8855 5.9276 5.9276 6.0817 6.0817 6.1061 6.1061 6.4025 6.4025 6.4070 6.4070 7.5145 7.5145 7.5153 7.5153 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 0.9984 0.9984 0.9648 0.9648 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2916-0.2626 ( 5424 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9223 -36.9223 -36.9223 -36.9223 -36.8039 -36.8039 -36.8038 -36.8038 -10.2466 -10.2466 -10.2466 -10.2466 -10.1731 -10.1731 -10.1731 -10.1731 -0.5023 -0.5023 -0.5023 -0.5023 0.2091 0.2091 0.2092 0.2092 0.8413 0.8413 0.8413 0.8413 1.2166 1.2166 1.2166 1.2166 1.8498 1.8498 1.8498 1.8498 2.4102 2.4102 2.4102 2.4102 5.5847 5.5847 5.5847 5.5847 5.9653 5.9653 5.9653 5.9653 6.0823 6.0823 6.0824 6.0824 6.3895 6.3895 6.3895 6.3895 7.3768 7.3768 7.3768 7.3768 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 0.6322 0.6322 0.6318 0.6318 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1458-0.1313 ( 5455 PWs) bands (ev): -65.8240 -65.8240 -65.8240 -65.8240 -37.8940 -37.8940 -37.8938 -37.8938 -36.9166 -36.9166 -36.9164 -36.9164 -36.7970 -36.7970 -36.7969 -36.7969 -10.8337 -10.8337 -10.5709 -10.5709 -10.2698 -10.2698 -10.2267 -10.2267 -0.5945 -0.5945 -0.1611 -0.1611 0.7504 0.7504 1.1629 1.1629 1.2124 1.2124 1.2219 1.2219 1.6209 1.6209 1.9009 1.9009 2.0348 2.0348 2.1283 2.1283 2.2889 2.2889 2.5111 2.5111 5.1910 5.1910 5.3320 5.3320 5.8587 5.8587 5.9133 5.9133 6.0366 6.0366 6.1623 6.1623 6.3402 6.3402 6.6548 6.6548 7.2943 7.2943 7.3463 7.3463 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 0.9998 0.9998 0.9874 0.9874 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1458-0.1313 ( 5458 PWs) bands (ev): -65.8239 -65.8239 -65.8239 -65.8239 -37.8947 -37.8947 -37.8944 -37.8944 -36.9174 -36.9174 -36.9172 -36.9172 -36.7981 -36.7981 -36.7980 -36.7980 -10.7693 -10.7693 -10.5212 -10.5212 -10.2522 -10.2522 -10.2114 -10.2114 -0.4877 -0.4877 -0.0790 -0.0790 0.6635 0.6635 0.9879 0.9879 1.1715 1.1715 1.3058 1.3058 1.5107 1.5107 1.6105 1.6105 1.8604 1.8604 2.0690 2.0690 2.1944 2.1944 2.4244 2.4244 5.3671 5.3671 5.5521 5.5521 5.8461 5.8461 5.9133 5.9133 6.0131 6.0131 6.1520 6.1520 6.3123 6.3123 6.5750 6.5750 7.1857 7.1857 7.2206 7.2206 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 0.9999 0.9999 0.9874 0.9874 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1458-0.1313 ( 5446 PWs) bands (ev): -65.8235 -65.8235 -65.8235 -65.8235 -37.8963 -37.8963 -37.8961 -37.8961 -36.9193 -36.9193 -36.9192 -36.9192 -36.8007 -36.8007 -36.8005 -36.8005 -10.6023 -10.6023 -10.4003 -10.4003 -10.2094 -10.2094 -10.1765 -10.1765 -0.2395 -0.2395 0.0764 0.0764 0.4895 0.4895 0.6251 0.6251 0.7697 0.7697 0.8989 0.8989 1.3450 1.3450 1.4275 1.4275 1.6853 1.6853 1.9825 1.9825 2.2207 2.2207 2.3046 2.3046 5.6420 5.6420 5.7455 5.7455 5.8713 5.8713 5.9236 5.9236 5.9529 5.9529 6.0413 6.0413 6.3002 6.3002 6.4960 6.4960 7.0986 7.0986 7.2704 7.2704 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 0.9994 0.9994 0.9735 0.9735 0.8108 0.8108 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1458-0.1313 ( 5439 PWs) bands (ev): -65.8232 -65.8232 -65.8231 -65.8231 -37.8980 -37.8980 -37.8978 -37.8978 -36.9214 -36.9214 -36.9213 -36.9213 -36.8030 -36.8030 -36.8028 -36.8028 -10.4060 -10.4060 -10.2849 -10.2849 -10.1659 -10.1659 -10.1483 -10.1483 -0.3028 -0.3028 -0.1100 -0.1100 0.2903 0.2903 0.3877 0.3877 0.5564 0.5564 0.7937 0.7937 1.3026 1.3026 1.3622 1.3622 1.6395 1.6395 1.8075 1.8075 2.1681 2.1681 2.3591 2.3591 5.5608 5.5608 5.7262 5.7262 5.8999 5.8999 5.9692 5.9692 6.0028 6.0028 6.0743 6.0743 6.3383 6.3383 6.4470 6.4470 7.2539 7.2539 7.4883 7.4883 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 0.9953 0.9953 0.5627 0.5627 0.0983 0.0983 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1458-0.1313 ( 5436 PWs) bands (ev): -65.8230 -65.8230 -65.8230 -65.8230 -37.8986 -37.8986 -37.8986 -37.8986 -36.9224 -36.9224 -36.9222 -36.9222 -36.8040 -36.8040 -36.8037 -36.8037 -10.2786 -10.2786 -10.2736 -10.2736 -10.1469 -10.1469 -10.1415 -10.1415 -0.4678 -0.4678 -0.3879 -0.3879 0.3559 0.3559 0.3759 0.3759 0.6466 0.6466 0.8322 0.8322 1.1949 1.1949 1.2170 1.2170 1.6650 1.6650 1.7827 1.7827 2.2702 2.2702 2.2897 2.2897 5.5089 5.5089 5.5956 5.5956 5.9252 5.9252 6.0191 6.0191 6.0717 6.0717 6.1143 6.1143 6.3606 6.3606 6.3996 6.3996 7.3701 7.3701 7.6192 7.6192 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 0.9704 0.9704 0.0319 0.0319 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9727 ev ! total energy = -488.45925261 Ry Harris-Foulkes estimate = -488.45925217 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -295.66030388 Ry hartree contribution = 163.68271437 Ry xc contribution = -87.60272633 Ry ewald contribution = -268.87789293 Ry smearing contrib. (-TS) = -0.00104383 Ry convergence has been achieved in 16 iterations Writing output data file CrCl2.save init_run : 4.49s CPU 4.75s WALL ( 1 calls) electrons : 180.43s CPU 185.45s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.69s WALL ( 1 calls) potinit : 0.09s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 144.56s CPU 149.05s WALL ( 17 calls) sum_band : 29.45s CPU 29.75s WALL ( 17 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.18s CPU 0.19s WALL ( 17 calls) newd : 6.36s CPU 6.37s WALL ( 17 calls) mix_rho : 0.14s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.53s WALL ( 1750 calls) cegterg : 134.13s CPU 138.64s WALL ( 850 calls) Called by sum_band: sum_band:bec : 2.75s CPU 3.14s WALL ( 850 calls) addusdens : 2.96s CPU 2.96s WALL ( 17 calls) Called by *egterg: h_psi : 95.02s CPU 96.94s WALL ( 2535 calls) s_psi : 11.70s CPU 11.69s WALL ( 2535 calls) g_psi : 0.16s CPU 0.16s WALL ( 1635 calls) cdiaghg : 17.53s CPU 17.05s WALL ( 2435 calls) cegterg:over : 5.05s CPU 4.70s WALL ( 1635 calls) cegterg:upda : 1.28s CPU 1.92s WALL ( 1635 calls) cegterg:last : 1.13s CPU 1.50s WALL ( 850 calls) Called by h_psi: h_psi:vloc : 81.08s CPU 82.23s WALL ( 2535 calls) h_psi:vnl : 13.89s CPU 14.57s WALL ( 2535 calls) add_vuspsi : 7.47s CPU 8.24s WALL ( 2535 calls) General routines calbec : 9.39s CPU 9.07s WALL ( 3385 calls) fft : 0.54s CPU 0.59s WALL ( 521 calls) ffts : 0.04s CPU 0.04s WALL ( 136 calls) fftw : 98.00s CPU 96.06s WALL ( 623452 calls) interpolate : 0.17s CPU 0.17s WALL ( 136 calls) Parallel routines fft_scatter : 86.18s CPU 66.31s WALL ( 624109 calls) PWSCF : 3m11.25s CPU 3m19.05s WALL This run was terminated on: 16:19: 4 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=