Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 30 8 7187 1776 262 Max 79 31 9 7199 1808 275 Sum 2831 1115 315 258935 64501 9627 bravais-lattice index = 14 lattice parameter (alat) = 9.0386 a.u. unit-cell volume = 1755.1593 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 9.038559 celldm(2)= 1.024253 celldm(3)= 2.321137 celldm(4)= 0.020244 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 1.024253 0.000000 ) a(3) = ( 0.000000 0.046990 2.320662 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.976322 -0.019769 ) b(3) = ( 0.000000 0.000000 0.430912 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1436372), wk = 0.0266667 k( 3) = ( 0.0000000 0.1952643 -0.0039538), wk = 0.0266667 k( 4) = ( 0.0000000 0.1952643 0.1396834), wk = 0.0266667 k( 5) = ( 0.0000000 0.1952643 -0.1475910), wk = 0.0266667 k( 6) = ( 0.0000000 0.3905287 -0.0079077), wk = 0.0266667 k( 7) = ( 0.0000000 0.3905287 0.1357295), wk = 0.0266667 k( 8) = ( 0.0000000 0.3905287 -0.1515448), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.1436372), wk = 0.0533333 k( 11) = ( 0.2000000 0.1952643 -0.0039538), wk = 0.0533333 k( 12) = ( 0.2000000 0.1952643 0.1396834), wk = 0.0533333 k( 13) = ( 0.2000000 0.1952643 -0.1475910), wk = 0.0533333 k( 14) = ( 0.2000000 0.3905287 -0.0079077), wk = 0.0533333 k( 15) = ( 0.2000000 0.3905287 0.1357295), wk = 0.0533333 k( 16) = ( 0.2000000 0.3905287 -0.1515448), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.1436372), wk = 0.0533333 k( 19) = ( 0.4000000 0.1952643 -0.0039538), wk = 0.0533333 k( 20) = ( 0.4000000 0.1952643 0.1396834), wk = 0.0533333 k( 21) = ( 0.4000000 0.1952643 -0.1475910), wk = 0.0533333 k( 22) = ( 0.4000000 0.3905287 -0.0079077), wk = 0.0533333 k( 23) = ( 0.4000000 0.3905287 0.1357295), wk = 0.0533333 k( 24) = ( 0.4000000 0.3905287 -0.1515448), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 258935 G-vectors FFT dimensions: ( 60, 64, 144) Smooth grid: 64501 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 460, 100) NL pseudopotentials 1.20 Mb ( 230, 342) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 7194) G-vector shells 0.05 Mb ( 6959) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 460, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 1.04 Mb ( 342, 2, 100) Arrays for rho mixing 1.88 Mb ( 15360, 8) Initial potential from superposition of free atoms starting charge 83.96315, renormalised to 84.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.6 secs total energy = -545.64411287 Ry Harris-Foulkes estimate = -546.24348000 Ry estimated scf accuracy < 0.78227258 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 3.7 total cpu time spent up to now is 43.1 secs total energy = -545.77832837 Ry Harris-Foulkes estimate = -546.42646084 Ry estimated scf accuracy < 1.36082092 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 3.7 total cpu time spent up to now is 54.3 secs total energy = -545.97664906 Ry Harris-Foulkes estimate = -546.10892930 Ry estimated scf accuracy < 0.55917752 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.7 secs total energy = -546.04781954 Ry Harris-Foulkes estimate = -546.05125486 Ry estimated scf accuracy < 0.00836953 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.96E-06, avg # of iterations = 8.0 total cpu time spent up to now is 79.8 secs total energy = -546.05665822 Ry Harris-Foulkes estimate = -546.06015327 Ry estimated scf accuracy < 0.00981503 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-06, avg # of iterations = 3.5 total cpu time spent up to now is 89.7 secs total energy = -546.05740143 Ry Harris-Foulkes estimate = -546.05795596 Ry estimated scf accuracy < 0.00187320 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 6.1 total cpu time spent up to now is 100.3 secs total energy = -546.05742981 Ry Harris-Foulkes estimate = -546.05758961 Ry estimated scf accuracy < 0.00037532 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 4.0 total cpu time spent up to now is 113.3 secs total energy = -546.05760163 Ry Harris-Foulkes estimate = -546.05761608 Ry estimated scf accuracy < 0.00005537 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.6 secs total energy = -546.05759959 Ry Harris-Foulkes estimate = -546.05760606 Ry estimated scf accuracy < 0.00001733 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 131.9 secs total energy = -546.05760317 Ry Harris-Foulkes estimate = -546.05760327 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 4.1 total cpu time spent up to now is 146.9 secs total energy = -546.05760360 Ry Harris-Foulkes estimate = -546.05760363 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 155.9 secs total energy = -546.05760362 Ry Harris-Foulkes estimate = -546.05760362 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 3.5 total cpu time spent up to now is 167.9 secs total energy = -546.05760363 Ry Harris-Foulkes estimate = -546.05760363 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.8 total cpu time spent up to now is 177.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8115 PWs) bands (ev): -17.4488 -17.4488 -17.4477 -17.4477 -4.1685 -4.1685 -4.1280 -4.1280 -2.4202 -2.4202 -2.1869 -2.1869 -2.0869 -2.0869 -2.0852 -2.0852 -1.0538 -1.0538 -0.0171 -0.0171 0.6015 0.6015 1.9338 1.9338 4.0024 4.0024 4.2401 4.2401 4.3250 4.3250 4.4099 4.4099 4.4584 4.4584 4.6738 4.6738 4.7052 4.7052 4.9864 4.9864 5.1940 5.1940 5.2371 5.2371 5.3247 5.3247 5.4293 5.4293 5.9834 5.9834 6.0310 6.0310 6.2151 6.2151 6.3148 6.3148 6.5018 6.5018 6.7385 6.7385 6.7867 6.7867 7.2622 7.2622 7.2824 7.2824 7.4116 7.4116 7.9979 7.9979 8.2408 8.2408 8.5321 8.5321 8.6681 8.6681 9.3789 9.3789 10.7047 10.7047 10.7823 10.7823 10.9561 10.9561 11.2230 11.2230 11.2725 11.2725 11.3143 11.3143 12.2324 12.2324 12.3937 12.3937 12.5658 12.5658 12.6698 12.6698 12.8837 12.8837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1436 ( 8082 PWs) bands (ev): -17.4486 -17.4486 -17.4479 -17.4479 -4.1589 -4.1589 -4.1377 -4.1377 -2.3838 -2.3838 -2.2525 -2.2525 -2.0889 -2.0889 -2.0833 -2.0833 -0.9317 -0.9317 -0.1837 -0.1837 0.6750 0.6750 1.9338 1.9338 4.0152 4.0152 4.1283 4.1283 4.3148 4.3148 4.4001 4.4001 4.5624 4.5624 4.7028 4.7028 4.7331 4.7331 5.0116 5.0116 5.1832 5.1832 5.2452 5.2452 5.2855 5.2855 5.4015 5.4015 5.9784 5.9784 6.0547 6.0547 6.1478 6.1478 6.2979 6.2979 6.5191 6.5191 6.6347 6.6347 6.7778 6.7778 7.0928 7.0928 7.4024 7.4024 7.9329 7.9329 8.0316 8.0316 8.2799 8.2799 8.4340 8.4340 8.7045 8.7045 9.4007 9.4007 9.6627 9.6627 10.9987 10.9987 11.0974 11.0974 11.2626 11.2626 11.5069 11.5069 11.6631 11.6631 11.8963 11.8963 12.3518 12.3518 12.4677 12.4677 12.5654 12.5654 12.6986 12.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1953-0.0040 ( 8092 PWs) bands (ev): -17.4468 -17.4468 -17.4459 -17.4459 -4.1725 -4.1725 -4.1439 -4.1439 -2.3875 -2.3875 -2.2388 -2.2388 -2.1335 -2.1335 -2.1244 -2.1244 -0.7806 -0.7806 0.0958 0.0958 0.6770 0.6770 1.5461 1.5461 4.0686 4.0686 4.3002 4.3002 4.4177 4.4177 4.4670 4.4670 4.5574 4.5574 4.6751 4.6751 4.8114 4.8114 4.9903 4.9903 5.1831 5.1831 5.2887 5.2887 5.3305 5.3305 5.4528 5.4528 5.9240 5.9240 5.9671 5.9671 6.1456 6.1456 6.3200 6.3200 6.3963 6.3963 6.5533 6.5533 6.7153 6.7153 6.7902 6.7902 7.1870 7.1870 7.3660 7.3660 7.5552 7.5552 8.2820 8.2820 8.7519 8.7519 9.0228 9.0228 9.3341 9.3341 10.1062 10.1062 10.4685 10.4685 10.8116 10.8116 10.9916 10.9916 11.3026 11.3026 11.7457 11.7457 11.9021 11.9021 11.9688 11.9688 12.6304 12.6304 12.7490 12.7490 12.8739 12.8739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1953 0.1397 ( 8090 PWs) bands (ev): -17.4467 -17.4467 -17.4461 -17.4461 -4.1663 -4.1663 -4.1504 -4.1504 -2.3631 -2.3631 -2.2785 -2.2785 -2.1312 -2.1312 -2.1216 -2.1216 -0.7096 -0.7096 -0.0102 -0.0102 0.7217 0.7217 1.5437 1.5437 4.0563 4.0563 4.2102 4.2102 4.3993 4.3993 4.5263 4.5263 4.6008 4.6008 4.7371 4.7371 4.7901 4.7901 4.9944 4.9944 5.1500 5.1500 5.2860 5.2860 5.3615 5.3615 5.4390 5.4390 5.9158 5.9158 5.9765 5.9765 6.0763 6.0763 6.3406 6.3406 6.4432 6.4432 6.5764 6.5764 6.6946 6.6946 6.7808 6.7808 7.0924 7.0924 7.3401 7.3401 7.9769 7.9769 8.3169 8.3169 8.6116 8.6116 8.8574 8.8574 9.3239 9.3239 9.9027 9.9027 10.3703 10.3703 10.8534 10.8534 11.1508 11.1508 11.2903 11.2903 11.6429 11.6429 11.8359 11.8359 12.1391 12.1391 12.5888 12.5888 12.6741 12.6741 13.0180 13.0180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1953-0.1476 ( 8100 PWs) bands (ev): -17.4466 -17.4466 -17.4461 -17.4461 -4.1654 -4.1654 -4.1513 -4.1513 -2.3629 -2.3629 -2.2774 -2.2774 -2.1316 -2.1316 -2.1234 -2.1234 -0.7070 -0.7070 -0.0110 -0.0110 0.7201 0.7201 1.5453 1.5453 4.0880 4.0880 4.1894 4.1894 4.3880 4.3880 4.5197 4.5197 4.5798 4.5798 4.7295 4.7295 4.8149 4.8149 4.9965 4.9965 5.2032 5.2032 5.2430 5.2430 5.3707 5.3707 5.4150 5.4150 5.9163 5.9163 5.9782 5.9782 6.0953 6.0953 6.3043 6.3043 6.4464 6.4464 6.5183 6.5183 6.6867 6.6867 6.7959 6.7959 7.1576 7.1576 7.3248 7.3248 8.1309 8.1309 8.3143 8.3143 8.6889 8.6889 8.9002 8.9002 9.1603 9.1603 9.6496 9.6496 10.4408 10.4408 10.8552 10.8552 11.2469 11.2469 11.3043 11.3043 11.6374 11.6374 11.8108 11.8108 12.0411 12.0411 12.4373 12.4373 12.9274 12.9274 13.0530 13.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3905-0.0079 ( 8059 PWs) bands (ev): -17.4436 -17.4436 -17.4431 -17.4431 -4.1807 -4.1807 -4.1722 -4.1722 -2.3634 -2.3634 -2.3406 -2.3406 -2.1563 -2.1563 -2.1323 -2.1323 -0.1517 -0.1517 0.4056 0.4056 0.6584 0.6584 0.7350 0.7350 4.2025 4.2025 4.3410 4.3410 4.4944 4.4944 4.5678 4.5678 4.7107 4.7107 4.8446 4.8446 4.9239 4.9239 5.0020 5.0020 5.1465 5.1465 5.2519 5.2519 5.4042 5.4042 5.4912 5.4912 5.7643 5.7643 5.9154 5.9154 6.0286 6.0286 6.1729 6.1729 6.3397 6.3397 6.4580 6.4580 6.4915 6.4915 6.5927 6.5927 6.7507 6.7507 6.9352 6.9352 7.6931 7.6931 8.3534 8.3534 8.7121 8.7121 9.1830 9.1830 9.4448 9.4448 9.5652 9.5652 9.8886 9.8886 10.0123 10.0123 10.3598 10.3598 10.9821 10.9821 11.5932 11.5932 12.1816 12.1816 12.7593 12.7593 13.1879 13.1879 13.2245 13.2245 13.5612 13.5614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3905 0.1357 ( 8055 PWs) bands (ev): -17.4435 -17.4435 -17.4431 -17.4431 -4.1794 -4.1794 -4.1740 -4.1740 -2.3620 -2.3620 -2.3504 -2.3504 -2.1481 -2.1481 -2.1294 -2.1294 -0.1349 -0.1349 0.3813 0.3813 0.6769 0.6769 0.7144 0.7144 4.1854 4.1854 4.2734 4.2734 4.4916 4.4916 4.6260 4.6260 4.7443 4.7443 4.8258 4.8258 4.9244 4.9244 4.9824 4.9824 5.1760 5.1760 5.2542 5.2542 5.4527 5.4527 5.5260 5.5260 5.7545 5.7545 5.9473 5.9473 6.0157 6.0157 6.1648 6.1648 6.3538 6.3538 6.4436 6.4436 6.5168 6.5168 6.6187 6.6187 6.7483 6.7483 6.9658 6.9658 7.4946 7.4946 8.1128 8.1128 8.7512 8.7512 9.0922 9.0922 9.2024 9.2024 9.8630 9.8630 10.2838 10.2838 10.3953 10.3953 10.5918 10.5918 10.8586 10.8586 11.5908 11.5908 11.9511 11.9511 12.2303 12.2303 12.7279 12.7279 12.7943 12.7943 13.4849 13.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0031 0.0031 0.0000 0.0000 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 0.3905-0.1515 ( 8055 PWs) bands (ev): -17.4435 -17.4435 -17.4432 -17.4432 -4.1785 -4.1785 -4.1749 -4.1749 -2.3648 -2.3648 -2.3471 -2.3471 -2.1445 -2.1445 -2.1338 -2.1338 -0.1343 -0.1343 0.3790 0.3790 0.6656 0.6656 0.7299 0.7299 4.1845 4.1845 4.2886 4.2886 4.5069 4.5069 4.5630 4.5630 4.7416 4.7416 4.8750 4.8750 4.9302 4.9302 4.9846 4.9846 5.1247 5.1247 5.2671 5.2671 5.4280 5.4280 5.5548 5.5548 5.7036 5.7036 5.9604 5.9604 6.0137 6.0137 6.1694 6.1694 6.3317 6.3317 6.4609 6.4609 6.5104 6.5104 6.5906 6.5906 6.8203 6.8203 7.0412 7.0412 7.5351 7.5351 8.0506 8.0506 8.6725 8.6725 9.1735 9.1735 9.3454 9.3454 9.7790 9.7790 10.1019 10.1019 10.2561 10.2561 10.5376 10.5376 11.0878 11.0878 11.5441 11.5441 12.0223 12.0223 12.2564 12.2564 12.4742 12.4742 12.8168 12.8168 13.6183 13.6183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1435 0.1435 0.0000 0.0000 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 ( 8101 PWs) bands (ev): -17.4462 -17.4462 -17.4453 -17.4453 -4.1742 -4.1742 -4.1456 -4.1456 -2.3845 -2.3845 -2.2372 -2.2372 -2.1470 -2.1470 -2.1274 -2.1274 -0.7696 -0.7696 0.1006 0.1006 0.6769 0.6769 1.5727 1.5727 4.0756 4.0756 4.3059 4.3059 4.4356 4.4356 4.4679 4.4679 4.5608 4.5608 4.6584 4.6584 4.8261 4.8261 5.0070 5.0070 5.1850 5.1850 5.2667 5.2667 5.3766 5.3766 5.4281 5.4281 5.8848 5.8848 6.0223 6.0223 6.1220 6.1220 6.3062 6.3062 6.3949 6.3949 6.5409 6.5409 6.7177 6.7177 7.0292 7.0292 7.1620 7.1620 7.3676 7.3676 7.3980 7.3980 8.1595 8.1595 8.7639 8.7639 8.8409 8.8409 9.4989 9.4989 10.0310 10.0310 10.2531 10.2531 10.7892 10.7892 11.0129 11.0129 11.0563 11.0563 11.7869 11.7869 11.8762 11.8762 12.0318 12.0318 12.6821 12.6821 12.7687 12.7687 12.8692 12.8692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1436 ( 8088 PWs) bands (ev): -17.4460 -17.4460 -17.4455 -17.4455 -4.1679 -4.1679 -4.1521 -4.1521 -2.3604 -2.3604 -2.2759 -2.2759 -2.1446 -2.1446 -2.1254 -2.1254 -0.6991 -0.6991 -0.0033 -0.0033 0.7198 0.7198 1.5721 1.5721 4.0717 4.0717 4.2115 4.2115 4.4112 4.4112 4.5216 4.5216 4.6025 4.6025 4.6860 4.6860 4.8403 4.8403 5.0182 5.0182 5.1592 5.1592 5.2729 5.2729 5.3620 5.3620 5.4301 5.4301 5.8942 5.8942 6.0058 6.0058 6.0697 6.0697 6.2938 6.2938 6.4144 6.4144 6.5651 6.5651 6.6789 6.6789 7.0546 7.0546 7.1563 7.1563 7.2636 7.2636 7.9107 7.9107 8.1771 8.1771 8.6346 8.6346 8.7459 8.7459 9.3274 9.3274 9.8696 9.8696 10.2355 10.2355 10.7163 10.7163 10.9867 10.9867 11.1711 11.1711 11.7034 11.7034 11.7924 11.7924 12.1744 12.1744 12.4437 12.4437 12.8857 12.8857 13.3046 13.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1953-0.0040 ( 8072 PWs) bands (ev): -17.4443 -17.4443 -17.4436 -17.4436 -4.1774 -4.1774 -4.1564 -4.1564 -2.3467 -2.3467 -2.2482 -2.2482 -2.1861 -2.1861 -2.1677 -2.1677 -0.5509 -0.5509 0.2040 0.2040 0.7095 0.7095 1.3713 1.3713 4.0422 4.0422 4.2632 4.2632 4.4442 4.4442 4.5250 4.5250 4.5886 4.5886 4.7579 4.7579 4.8740 4.8740 5.0042 5.0042 5.1324 5.1324 5.2438 5.2438 5.4069 5.4069 5.5440 5.5440 5.8050 5.8050 5.9290 5.9290 6.0641 6.0641 6.2670 6.2670 6.4021 6.4021 6.4908 6.4908 6.6989 6.6989 6.8322 6.8322 7.0271 7.0271 7.2116 7.2116 7.4428 7.4428 7.7931 7.7931 8.7860 8.7860 8.8894 8.8894 9.4102 9.4102 9.6466 9.6466 9.8133 9.8133 10.1734 10.1734 10.4946 10.4946 11.8962 11.8962 12.0412 12.0412 12.2557 12.2557 12.8490 12.8490 13.0135 13.0135 13.1165 13.1165 13.1652 13.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7982 0.7982 0.0000 0.0000 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 0.1953 0.1397 ( 8083 PWs) bands (ev): -17.4442 -17.4442 -17.4437 -17.4437 -4.1734 -4.1734 -4.1606 -4.1606 -2.3318 -2.3318 -2.2737 -2.2737 -2.1831 -2.1831 -2.1641 -2.1641 -0.5077 -0.5077 0.1370 0.1370 0.7392 0.7392 1.3711 1.3711 3.9802 3.9802 4.2346 4.2346 4.4608 4.4608 4.5351 4.5351 4.6382 4.6382 4.7522 4.7522 4.8719 4.8719 5.0224 5.0224 5.1011 5.1011 5.2615 5.2615 5.4156 5.4156 5.5009 5.5009 5.8065 5.8065 5.9349 5.9349 6.0479 6.0479 6.2345 6.2345 6.4068 6.4068 6.5753 6.5753 6.6526 6.6526 6.8994 6.8994 7.0408 7.0408 7.3184 7.3184 7.5997 7.5997 8.0058 8.0058 8.1857 8.1857 8.8359 8.8359 9.4448 9.4448 9.6493 9.6493 9.8080 9.8080 10.1998 10.1998 10.3683 10.3683 12.0100 12.0100 12.1161 12.1161 12.2727 12.2727 12.6551 12.6551 12.9721 12.9721 13.0150 13.0150 13.1287 13.1287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1953-0.1476 ( 8060 PWs) bands (ev): -17.4441 -17.4441 -17.4437 -17.4437 -4.1728 -4.1728 -4.1613 -4.1613 -2.3311 -2.3311 -2.2742 -2.2742 -2.1831 -2.1831 -2.1647 -2.1647 -0.5041 -0.5041 0.1322 0.1322 0.7410 0.7410 1.3713 1.3713 3.9991 3.9991 4.2018 4.2018 4.4709 4.4709 4.5485 4.5485 4.6066 4.6066 4.7516 4.7516 4.8855 4.8855 5.0213 5.0213 5.1074 5.1074 5.2540 5.2540 5.4156 5.4156 5.5094 5.5094 5.7937 5.7937 5.9443 5.9443 6.0655 6.0655 6.2116 6.2116 6.4028 6.4028 6.5386 6.5386 6.6870 6.6870 6.8760 6.8760 7.0428 7.0428 7.4616 7.4616 7.5785 7.5785 7.8588 7.8588 8.3380 8.3380 8.8467 8.8467 9.4129 9.4129 9.5977 9.5977 9.7233 9.7233 10.0745 10.0745 10.4852 10.4852 11.9777 11.9777 12.2470 12.2470 12.5042 12.5042 12.6432 12.6432 12.7685 12.7685 13.0342 13.0342 13.1741 13.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8874 0.8874 0.0000 0.0000 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 0.3905-0.0079 ( 8056 PWs) bands (ev): -17.4412 -17.4412 -17.4408 -17.4408 -4.1844 -4.1844 -4.1756 -4.1756 -2.3203 -2.3203 -2.3080 -2.3080 -2.2010 -2.2010 -2.1759 -2.1759 0.0048 0.0048 0.4616 0.4616 0.6675 0.6675 0.7806 0.7806 4.1251 4.1251 4.2193 4.2193 4.4594 4.4594 4.5436 4.5436 4.7039 4.7039 4.7697 4.7697 4.8995 4.8995 4.9609 4.9609 5.1115 5.1115 5.3379 5.3379 5.4057 5.4057 5.5005 5.5005 5.7978 5.7978 5.9430 5.9430 6.0917 6.0917 6.2097 6.2097 6.3175 6.3175 6.4401 6.4401 6.5660 6.5660 6.6805 6.6805 6.7979 6.7979 6.9266 6.9266 7.3394 7.3394 7.8348 7.8348 8.1474 8.1474 8.7100 8.7100 9.0440 9.0440 9.2237 9.2237 9.5179 9.5179 9.8703 9.8703 10.9183 10.9183 11.9322 11.9322 12.1647 12.1647 12.4927 12.4927 12.9212 12.9212 13.1512 13.1512 13.3563 13.3563 13.8506 13.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3905 0.1357 ( 8056 PWs) bands (ev): -17.4412 -17.4412 -17.4408 -17.4408 -4.1839 -4.1839 -4.1764 -4.1764 -2.3228 -2.3228 -2.3134 -2.3134 -2.1942 -2.1942 -2.1738 -2.1738 0.0185 0.0185 0.4450 0.4450 0.6900 0.6900 0.7601 0.7601 4.0360 4.0360 4.2410 4.2410 4.4586 4.4586 4.5594 4.5594 4.6772 4.6772 4.8196 4.8196 4.9153 4.9153 4.9673 4.9673 5.0984 5.0984 5.3382 5.3382 5.3855 5.3855 5.5481 5.5481 5.8043 5.8043 5.9330 5.9330 6.1034 6.1034 6.1840 6.1840 6.3690 6.3690 6.4679 6.4679 6.5473 6.5473 6.7025 6.7025 6.7865 6.7865 6.9815 6.9815 7.3332 7.3332 7.7542 7.7542 8.1451 8.1451 8.6093 8.6093 8.9010 8.9010 9.2443 9.2443 9.7880 9.7880 9.8936 9.8936 10.9825 10.9825 11.8815 11.8815 12.0889 12.0889 12.1274 12.1274 13.0209 13.0209 13.1869 13.1869 13.5685 13.5685 13.7620 13.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3905-0.1515 ( 8059 PWs) bands (ev): -17.4411 -17.4411 -17.4409 -17.4409 -4.1835 -4.1835 -4.1767 -4.1767 -2.3251 -2.3251 -2.3109 -2.3109 -2.1911 -2.1911 -2.1772 -2.1772 0.0205 0.0205 0.4384 0.4384 0.6863 0.6863 0.7706 0.7706 4.0337 4.0337 4.2426 4.2426 4.4478 4.4478 4.5441 4.5441 4.7208 4.7208 4.8161 4.8161 4.8795 4.8795 4.9672 4.9672 5.0949 5.0949 5.3405 5.3405 5.4003 5.4003 5.5231 5.5231 5.7996 5.7996 5.9552 5.9552 6.0964 6.0964 6.1946 6.1946 6.3463 6.3463 6.4622 6.4622 6.5769 6.5769 6.6896 6.6896 6.8560 6.8560 6.9689 6.9689 7.3811 7.3811 7.6505 7.6505 8.2081 8.2081 8.6795 8.6795 8.8428 8.8428 9.4088 9.4088 9.5462 9.5462 9.7884 9.7884 10.9932 10.9932 11.8954 11.8954 12.1184 12.1184 12.3707 12.3707 12.8705 12.8705 13.1497 13.1497 13.4958 13.4958 13.6672 13.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8070 PWs) bands (ev): -17.4418 -17.4418 -17.4415 -17.4415 -4.1859 -4.1859 -4.1773 -4.1773 -2.3674 -2.3674 -2.3485 -2.3485 -2.1629 -2.1629 -2.1350 -2.1350 -0.1226 -0.1226 0.4219 0.4219 0.6832 0.6832 0.7500 0.7500 4.2477 4.2477 4.3605 4.3605 4.5614 4.5614 4.6375 4.6375 4.6731 4.6731 4.8743 4.8743 4.9072 4.9072 5.0228 5.0228 5.0731 5.0731 5.2486 5.2486 5.4437 5.4437 5.4963 5.4963 5.6981 5.6981 5.9144 5.9144 6.0416 6.0416 6.1612 6.1612 6.3613 6.3613 6.4076 6.4076 6.4769 6.4769 6.6850 6.6850 6.8191 6.8191 6.9773 6.9773 7.6901 7.6901 8.2393 8.2393 8.5896 8.5896 9.1783 9.1783 9.2205 9.2205 9.3621 9.3621 9.7593 9.7593 9.9354 9.9354 10.1350 10.1350 10.5643 10.5643 11.7583 11.7583 12.1377 12.1377 12.8434 12.8434 13.1984 13.1984 13.3591 13.3591 13.5899 13.5899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0231 0.0231 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 0.1436 ( 8068 PWs) bands (ev): -17.4417 -17.4417 -17.4415 -17.4415 -4.1845 -4.1845 -4.1791 -4.1791 -2.3683 -2.3683 -2.3554 -2.3554 -2.1520 -2.1520 -2.1357 -2.1357 -0.1076 -0.1076 0.3983 0.3983 0.6907 0.6907 0.7448 0.7448 4.2400 4.2400 4.3060 4.3060 4.5443 4.5443 4.6632 4.6632 4.6995 4.6995 4.8306 4.8306 4.9042 4.9042 4.9788 4.9788 5.1572 5.1572 5.2696 5.2696 5.4536 5.4536 5.5272 5.5272 5.6933 5.6933 5.9432 5.9432 6.0344 6.0344 6.1878 6.1878 6.3369 6.3369 6.4189 6.4189 6.5418 6.5418 6.6734 6.6734 6.8546 6.8546 7.0563 7.0563 7.5308 7.5308 8.0133 8.0133 8.5183 8.5183 8.9216 8.9216 9.0720 9.0720 9.7356 9.7356 9.9498 9.9498 10.2330 10.2330 10.3490 10.3490 10.7405 10.7405 11.6642 11.6642 11.9322 11.9322 12.3111 12.3111 12.5656 12.5656 12.9366 12.9366 13.3847 13.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1953-0.0040 ( 8065 PWs) bands (ev): -17.4401 -17.4401 -17.4398 -17.4398 -4.1869 -4.1869 -4.1800 -4.1800 -2.3291 -2.3291 -2.3192 -2.3192 -2.1970 -2.1970 -2.1706 -2.1706 0.0244 0.0244 0.4727 0.4727 0.6794 0.6794 0.7929 0.7929 4.1555 4.1555 4.2540 4.2540 4.4563 4.4563 4.5054 4.5054 4.7083 4.7083 4.7745 4.7745 4.9190 4.9190 4.9734 4.9734 5.1116 5.1116 5.2837 5.2837 5.4474 5.4474 5.5019 5.5019 5.7994 5.7994 5.9734 5.9734 6.0964 6.0964 6.2132 6.2132 6.3416 6.3416 6.4600 6.4600 6.5449 6.5449 6.6961 6.6961 6.8349 6.8349 6.9814 6.9814 7.3107 7.3107 7.7423 7.7423 8.0205 8.0205 8.6392 8.6392 9.0373 9.0373 9.1806 9.1806 9.3588 9.3588 9.7726 9.7726 10.7702 10.7702 11.8208 11.8208 12.1458 12.1458 12.4473 12.4473 12.9888 12.9888 13.1290 13.1290 13.3564 13.3564 13.7859 13.7859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1953 0.1397 ( 8065 PWs) bands (ev): -17.4400 -17.4400 -17.4399 -17.4399 -4.1861 -4.1861 -4.1810 -4.1810 -2.3325 -2.3325 -2.3224 -2.3224 -2.1876 -2.1876 -2.1726 -2.1726 0.0354 0.0354 0.4585 0.4585 0.6836 0.6836 0.7938 0.7938 4.0653 4.0653 4.2841 4.2841 4.4405 4.4405 4.5228 4.5228 4.6867 4.6867 4.7973 4.7973 4.9366 4.9366 4.9824 4.9824 5.0889 5.0889 5.2936 5.2936 5.4302 5.4302 5.5428 5.5428 5.8236 5.8236 5.9454 5.9454 6.0945 6.0945 6.2464 6.2464 6.3468 6.3468 6.4738 6.4738 6.6008 6.6008 6.6580 6.6580 6.8807 6.8807 7.0296 7.0296 7.3100 7.3100 7.6487 7.6487 8.0938 8.0938 8.4847 8.4847 8.7798 8.7798 9.3356 9.3356 9.5172 9.5172 9.7845 9.7845 10.8496 10.8496 11.8447 11.8447 11.9500 11.9500 12.2562 12.2562 12.9085 12.9085 13.2882 13.2882 13.5693 13.5693 13.7116 13.7116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1953-0.1476 ( 8052 PWs) bands (ev): -17.4400 -17.4400 -17.4399 -17.4399 -4.1860 -4.1860 -4.1812 -4.1812 -2.3320 -2.3320 -2.3239 -2.3239 -2.1871 -2.1871 -2.1721 -2.1721 0.0399 0.0399 0.4509 0.4509 0.6968 0.6968 0.7830 0.7830 4.0645 4.0645 4.2679 4.2679 4.4341 4.4341 4.5155 4.5155 4.7293 4.7293 4.8043 4.8043 4.9230 4.9230 4.9848 4.9848 5.0645 5.0645 5.2929 5.2929 5.4377 5.4377 5.5431 5.5431 5.8356 5.8356 5.9493 5.9493 6.0927 6.0927 6.2288 6.2288 6.3551 6.3551 6.5022 6.5022 6.5717 6.5717 6.7262 6.7262 6.8174 6.8174 7.0770 7.0770 7.3522 7.3522 7.6059 7.6059 8.0238 8.0238 8.5695 8.5695 8.6866 8.6866 9.2672 9.2672 9.5561 9.5561 9.8383 9.8383 10.8317 10.8317 11.8801 11.8801 12.0411 12.0411 12.2410 12.2410 12.9362 12.9362 13.2070 13.2070 13.4321 13.4321 13.6012 13.6012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3905-0.0079 ( 8062 PWs) bands (ev): -17.4373 -17.4373 -17.4371 -17.4371 -4.1902 -4.1902 -4.1857 -4.1857 -2.2893 -2.2893 -2.2709 -2.2709 -2.2335 -2.2335 -2.2115 -2.2115 0.3909 0.3909 0.5690 0.5690 0.6485 0.6485 0.7580 0.7580 3.9334 3.9334 4.0988 4.0988 4.1329 4.1329 4.2908 4.2908 4.7517 4.7517 4.8329 4.8329 4.9145 4.9145 5.0225 5.0225 5.1160 5.1160 5.2485 5.2485 5.4240 5.4240 5.4934 5.4934 5.9722 5.9722 6.1251 6.1251 6.2103 6.2103 6.2652 6.2652 6.3659 6.3659 6.4490 6.4490 6.5983 6.5983 6.7083 6.7083 6.8130 6.8130 6.8672 6.8672 7.2593 7.2593 7.4511 7.4511 7.6870 7.6870 8.2309 8.2309 8.2718 8.2718 8.5681 8.5681 8.8897 8.8897 9.1348 9.1348 12.3845 12.3845 12.6042 12.6042 12.7124 12.7124 12.8064 12.8064 13.3961 13.3961 13.6405 13.6405 13.8196 13.8196 13.9602 13.9602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3905 0.1357 ( 8065 PWs) bands (ev): -17.4373 -17.4373 -17.4372 -17.4372 -4.1901 -4.1901 -4.1858 -4.1858 -2.2878 -2.2878 -2.2732 -2.2732 -2.2292 -2.2292 -2.2160 -2.2160 0.3978 0.3978 0.5705 0.5705 0.6493 0.6493 0.7582 0.7582 3.8591 3.8591 4.0864 4.0864 4.1634 4.1634 4.3110 4.3110 4.7496 4.7496 4.8357 4.8357 4.9237 4.9237 5.0049 5.0049 5.1298 5.1298 5.2449 5.2449 5.4063 5.4063 5.4778 5.4778 5.9834 5.9834 6.0871 6.0871 6.2014 6.2014 6.2947 6.2947 6.4065 6.4065 6.4760 6.4760 6.6018 6.6018 6.6920 6.6920 6.7459 6.7459 6.8914 6.8914 7.2861 7.2861 7.6053 7.6053 7.7983 7.7983 8.0184 8.0184 8.2409 8.2409 8.6465 8.6465 8.9372 8.9372 9.1537 9.1537 11.9042 11.9042 12.1612 12.1612 12.6898 12.6898 13.1770 13.1770 13.4231 13.4231 13.6353 13.6353 13.7699 13.7699 14.0446 14.0446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3905-0.1515 ( 8058 PWs) bands (ev): -17.4373 -17.4373 -17.4372 -17.4372 -4.1900 -4.1900 -4.1859 -4.1859 -2.2878 -2.2878 -2.2747 -2.2747 -2.2268 -2.2268 -2.2169 -2.2169 0.4040 0.4040 0.5501 0.5501 0.6635 0.6635 0.7600 0.7600 3.8227 3.8227 4.0914 4.0914 4.1817 4.1817 4.3150 4.3150 4.7642 4.7642 4.8333 4.8333 4.9223 4.9223 5.0060 5.0060 5.1032 5.1032 5.2545 5.2545 5.4102 5.4102 5.4841 5.4841 5.9802 5.9802 6.0849 6.0849 6.2095 6.2095 6.2932 6.2932 6.4007 6.4007 6.5278 6.5278 6.5916 6.5916 6.6699 6.6699 6.7629 6.7629 6.8816 6.8816 7.3511 7.3511 7.5440 7.5440 7.6780 7.6780 8.2040 8.2040 8.2794 8.2794 8.5709 8.5709 8.8655 8.8655 9.1334 9.1334 11.9980 11.9980 12.1428 12.1428 12.6791 12.6791 12.9458 12.9458 13.4056 13.4056 13.7494 13.7494 14.0289 14.0289 14.1180 14.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.5133 ev ! total energy = -546.05760363 Ry Harris-Foulkes estimate = -546.05760363 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.49694899 Ry hartree contribution = 79.75421782 Ry xc contribution = -217.03007530 Ry ewald contribution = -376.28466706 Ry smearing contrib. (-TS) = -0.00013010 Ry convergence has been achieved in 14 iterations Writing output data file BaxSbAux2.save init_run : 3.94s CPU 4.22s WALL ( 1 calls) electrons : 160.68s CPU 169.26s WALL ( 1 calls) Called by init_run: wfcinit : 2.79s CPU 2.81s WALL ( 1 calls) potinit : 0.21s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 132.50s CPU 134.37s WALL ( 15 calls) sum_band : 22.62s CPU 25.22s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.16s CPU 0.15s WALL ( 15 calls) newd : 5.49s CPU 8.29s WALL ( 15 calls) mix_rho : 0.11s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.54s WALL ( 744 calls) cegterg : 122.44s CPU 124.09s WALL ( 360 calls) Called by sum_band: sum_band:bec : 4.25s CPU 4.26s WALL ( 360 calls) addusdens : 4.69s CPU 7.15s WALL ( 15 calls) Called by *egterg: h_psi : 71.57s CPU 72.34s WALL ( 1760 calls) s_psi : 9.94s CPU 9.94s WALL ( 1760 calls) g_psi : 0.19s CPU 0.19s WALL ( 1376 calls) cdiaghg : 27.44s CPU 27.80s WALL ( 1712 calls) cegterg:over : 5.90s CPU 5.86s WALL ( 1376 calls) cegterg:upda : 4.58s CPU 4.62s WALL ( 1376 calls) cegterg:last : 2.20s CPU 2.26s WALL ( 404 calls) cdiaghg:chol : 1.55s CPU 1.67s WALL ( 1712 calls) cdiaghg:inve : 1.18s CPU 1.24s WALL ( 1712 calls) cdiaghg:para : 2.21s CPU 2.18s WALL ( 3424 calls) Called by h_psi: h_psi:vloc : 51.79s CPU 52.66s WALL ( 1760 calls) h_psi:vnl : 19.55s CPU 19.44s WALL ( 1760 calls) add_vuspsi : 10.63s CPU 10.57s WALL ( 1760 calls) General routines calbec : 12.02s CPU 11.91s WALL ( 2120 calls) fft : 0.76s CPU 0.80s WALL ( 459 calls) ffts : 0.02s CPU 0.03s WALL ( 120 calls) fftw : 54.73s CPU 55.65s WALL ( 487676 calls) interpolate : 0.12s CPU 0.12s WALL ( 120 calls) Parallel routines fft_scatter : 19.48s CPU 19.98s WALL ( 488255 calls) PWSCF : 2m50.66s CPU 3m 2.01s WALL This run was terminated on: 19:46:49 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=