Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:32 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 29 8 2638 1439 212 Max 44 30 9 2644 1469 217 Sum 3133 2103 591 190115 104493 15449 bravais-lattice index = 14 lattice parameter (alat) = 9.3428 a.u. unit-cell volume = 2480.6075 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.342805 celldm(2)= 1.639968 celldm(3)= 1.854773 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 1.639968 0.000000 ) a(3) = ( 0.000000 0.000000 1.854773 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.609768 -0.000000 ) b(3) = ( 0.000000 0.000000 0.539149 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (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 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1797165), wk = 0.0370370 k( 3) = ( 0.0000000 0.2032560 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2032560 0.1797165), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1797165), wk = 0.0740741 k( 7) = ( 0.1666667 0.2032560 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2032560 0.1797165), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1797165), wk = 0.0740741 k( 11) = ( 0.3333333 0.2032560 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2032560 0.1797165), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1797165), wk = 0.0370370 k( 15) = ( -0.5000000 0.2032560 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2032560 0.1797165), wk = 0.0370370 k( 17) = ( 0.0000000 0.2032560 -0.1797165), wk = 0.0370370 k( 18) = ( -0.1666667 0.2032560 -0.1797165), wk = 0.0740741 k( 19) = ( -0.3333333 0.2032560 -0.1797165), wk = 0.0740741 k( 20) = ( 0.5000000 0.2032560 -0.1797165), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 190115 G-vectors FFT dimensions: ( 50, 81, 96) Smooth grid: 104493 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 380, 116) NL pseudopotentials 1.18 Mb ( 190, 408) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2639) G-vector shells 0.01 Mb ( 1341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 380, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.94798, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 16.8 secs per-process dynamical memory: 64.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 5.9 total cpu time spent up to now is 49.2 secs total energy = -626.94954174 Ry Harris-Foulkes estimate = -627.33401537 Ry estimated scf accuracy < 0.64308994 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 6.6 total cpu time spent up to now is 66.5 secs total energy = -627.08606083 Ry Harris-Foulkes estimate = -627.35300279 Ry estimated scf accuracy < 0.54601163 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 3.5 total cpu time spent up to now is 78.7 secs total energy = -627.19603024 Ry Harris-Foulkes estimate = -627.19938010 Ry estimated scf accuracy < 0.00928773 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 9.67E-06, avg # of iterations = 11.6 total cpu time spent up to now is 105.1 secs total energy = -627.20450801 Ry Harris-Foulkes estimate = -627.20870610 Ry estimated scf accuracy < 0.01178313 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-06, avg # of iterations = 4.8 total cpu time spent up to now is 118.3 secs total energy = -627.20549960 Ry Harris-Foulkes estimate = -627.20596482 Ry estimated scf accuracy < 0.00105661 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.10E-06, avg # of iterations = 6.7 total cpu time spent up to now is 136.4 secs total energy = -627.20576174 Ry Harris-Foulkes estimate = -627.20583139 Ry estimated scf accuracy < 0.00012668 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.0 total cpu time spent up to now is 152.7 secs total energy = -627.20577967 Ry Harris-Foulkes estimate = -627.20585248 Ry estimated scf accuracy < 0.00024808 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 4.0 total cpu time spent up to now is 165.3 secs total energy = -627.20581307 Ry Harris-Foulkes estimate = -627.20581398 Ry estimated scf accuracy < 0.00000215 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 5.8 total cpu time spent up to now is 185.0 secs total energy = -627.20581555 Ry Harris-Foulkes estimate = -627.20581647 Ry estimated scf accuracy < 0.00000272 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 3.3 total cpu time spent up to now is 197.2 secs total energy = -627.20581567 Ry Harris-Foulkes estimate = -627.20581603 Ry estimated scf accuracy < 0.00000107 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.4 total cpu time spent up to now is 209.3 secs total energy = -627.20581584 Ry Harris-Foulkes estimate = -627.20581587 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-11, avg # of iterations = 5.0 total cpu time spent up to now is 226.5 secs total energy = -627.20581588 Ry Harris-Foulkes estimate = -627.20581589 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-11, avg # of iterations = 2.3 total cpu time spent up to now is 237.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13045 PWs) bands (ev): -34.2681 -34.2681 -34.2678 -34.2678 -34.2584 -34.2584 -34.2581 -34.2581 -28.8998 -28.8998 -28.8948 -28.8948 -28.8919 -28.8919 -28.8868 -28.8868 -15.5713 -15.5713 -15.5694 -15.5694 -15.5383 -15.5383 -15.5359 -15.5359 -15.2113 -15.2113 -15.2110 -15.2110 -15.1771 -15.1771 -15.1748 -15.1748 -15.1741 -15.1741 -15.1714 -15.1714 -15.1450 -15.1450 -15.1446 -15.1446 -11.7379 -11.7379 -11.7162 -11.7162 -11.7044 -11.7044 -11.6746 -11.6746 -10.6333 -10.6333 -10.6231 -10.6231 -10.5976 -10.5976 -10.5710 -10.5710 -10.5474 -10.5474 -10.5281 -10.5281 -10.5163 -10.5163 -10.5007 -10.5007 -0.3435 -0.3435 0.4446 0.4446 0.4655 0.4655 0.5230 0.5230 4.1556 4.1556 4.2545 4.2545 4.8660 4.8660 5.3496 5.3496 5.4509 5.4509 5.9458 5.9458 6.0506 6.0506 6.1398 6.1398 6.1985 6.1985 6.2091 6.2091 6.5005 6.5005 6.5043 6.5043 6.9386 6.9386 7.7220 7.7220 7.8362 7.8362 7.8556 7.8556 7.9754 7.9754 8.0935 8.0935 8.5656 8.5656 8.5907 8.5907 8.7611 8.7611 8.8270 8.8270 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 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 0.0000 0.1797 ( 13064 PWs) bands (ev): -34.2681 -34.2681 -34.2678 -34.2678 -34.2584 -34.2584 -34.2582 -34.2582 -28.8990 -28.8990 -28.8969 -28.8969 -28.8899 -28.8899 -28.8877 -28.8877 -15.5709 -15.5709 -15.5700 -15.5700 -15.5377 -15.5377 -15.5364 -15.5364 -15.2114 -15.2114 -15.2111 -15.2111 -15.1767 -15.1767 -15.1754 -15.1754 -15.1734 -15.1734 -15.1718 -15.1718 -15.1450 -15.1450 -15.1446 -15.1446 -11.7345 -11.7345 -11.7254 -11.7254 -11.6931 -11.6931 -11.6800 -11.6800 -10.6306 -10.6306 -10.6255 -10.6255 -10.5914 -10.5914 -10.5782 -10.5782 -10.5434 -10.5434 -10.5348 -10.5348 -10.5104 -10.5104 -10.5035 -10.5035 -0.1985 -0.1985 0.1470 0.1470 0.5427 0.5427 0.5598 0.5598 4.3258 4.3258 4.6646 4.6646 4.8480 4.8480 4.9898 4.9898 5.3322 5.3322 5.5520 5.5520 5.9579 5.9579 6.0123 6.0123 6.2575 6.2575 6.2957 6.2957 6.4261 6.4261 6.4445 6.4445 7.2622 7.2622 7.7118 7.7118 8.0233 8.0233 8.1279 8.1279 8.1763 8.1763 8.2899 8.2899 8.4172 8.4172 8.5175 8.5175 8.5593 8.5593 8.7751 8.7752 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 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 0.2033-0.0000 ( 13063 PWs) bands (ev): -34.2681 -34.2681 -34.2678 -34.2678 -34.2584 -34.2584 -34.2581 -34.2581 -28.8985 -28.8985 -28.8961 -28.8961 -28.8907 -28.8907 -28.8881 -28.8881 -15.5709 -15.5709 -15.5700 -15.5700 -15.5377 -15.5377 -15.5364 -15.5364 -15.2114 -15.2114 -15.2112 -15.2112 -15.1766 -15.1766 -15.1755 -15.1755 -15.1731 -15.1731 -15.1718 -15.1718 -15.1451 -15.1451 -15.1448 -15.1448 -11.7322 -11.7322 -11.7215 -11.7215 -11.6967 -11.6967 -11.6819 -11.6819 -10.6289 -10.6289 -10.6248 -10.6248 -10.5819 -10.5819 -10.5658 -10.5658 -10.5514 -10.5514 -10.5324 -10.5324 -10.5232 -10.5232 -10.5111 -10.5111 -0.1580 -0.1580 0.2600 0.2600 0.4656 0.4656 0.4854 0.4854 4.1690 4.1690 4.3384 4.3384 4.5765 4.5765 5.5192 5.5192 5.7468 5.7468 5.8591 5.8591 6.0031 6.0031 6.1188 6.1188 6.1331 6.1331 6.1406 6.1406 6.1663 6.1663 6.3923 6.3923 7.2807 7.2807 7.6329 7.6329 7.9275 7.9275 7.9909 7.9909 8.2598 8.2598 8.4186 8.4186 8.5009 8.5009 8.5529 8.5529 8.6875 8.6876 8.7982 8.7982 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 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 0.2033 0.1797 ( 13036 PWs) bands (ev): -34.2681 -34.2681 -34.2678 -34.2678 -34.2584 -34.2584 -34.2581 -34.2581 -28.8981 -28.8981 -28.8969 -28.8969 -28.8898 -28.8898 -28.8886 -28.8886 -15.5707 -15.5707 -15.5702 -15.5702 -15.5374 -15.5374 -15.5367 -15.5367 -15.2114 -15.2114 -15.2111 -15.2111 -15.1762 -15.1762 -15.1752 -15.1752 -15.1733 -15.1733 -15.1723 -15.1723 -15.1450 -15.1450 -15.1447 -15.1447 -11.7299 -11.7299 -11.7246 -11.7246 -11.6925 -11.6925 -11.6853 -11.6853 -10.6267 -10.6267 -10.6245 -10.6245 -10.5796 -10.5796 -10.5716 -10.5716 -10.5478 -10.5478 -10.5397 -10.5397 -10.5174 -10.5174 -10.5125 -10.5125 -0.0347 -0.0347 0.2345 0.2345 0.3545 0.3545 0.4657 0.4657 4.3862 4.3862 4.4584 4.4584 4.5551 4.5551 5.0154 5.0154 5.7052 5.7052 5.8803 5.8803 6.0346 6.0346 6.1158 6.1158 6.1713 6.1713 6.2027 6.2027 6.2211 6.2211 6.3318 6.3318 7.3945 7.3945 7.6899 7.6899 8.0174 8.0174 8.0411 8.0411 8.2670 8.2670 8.3214 8.3214 8.4181 8.4181 8.4664 8.4664 8.6619 8.6619 8.7929 8.7929 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 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 = 0.1667-0.0000-0.0000 ( 13044 PWs) bands (ev): -34.2674 -34.2674 -34.2671 -34.2671 -34.2590 -34.2590 -34.2587 -34.2587 -28.8991 -28.8991 -28.8941 -28.8941 -28.8923 -28.8923 -28.8872 -28.8872 -15.5697 -15.5697 -15.5686 -15.5686 -15.5415 -15.5415 -15.5390 -15.5390 -15.2112 -15.2112 -15.2104 -15.2104 -15.1829 -15.1829 -15.1820 -15.1820 -15.1678 -15.1678 -15.1669 -15.1669 -15.1464 -15.1464 -15.1457 -15.1457 -11.7366 -11.7366 -11.7150 -11.7150 -11.7076 -11.7076 -11.6792 -11.6792 -10.6314 -10.6314 -10.6246 -10.6246 -10.5954 -10.5954 -10.5764 -10.5764 -10.5510 -10.5510 -10.5362 -10.5362 -10.5148 -10.5148 -10.5023 -10.5023 -0.2139 -0.2139 0.4886 0.4886 0.4926 0.4926 0.5371 0.5371 4.2844 4.2844 4.4031 4.4031 4.9103 4.9103 5.4314 5.4314 5.5614 5.5614 5.5957 5.5957 5.6646 5.6646 5.7516 5.7516 5.9694 5.9694 6.1251 6.1251 6.1512 6.1512 6.4467 6.4467 7.6750 7.6750 7.7073 7.7073 7.7309 7.7309 7.8983 7.8983 8.0399 8.0399 8.2372 8.2372 8.4940 8.4940 8.5910 8.5910 8.8626 8.8626 8.9235 8.9235 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 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 = 0.1667-0.0000 0.1797 ( 13100 PWs) bands (ev): -34.2674 -34.2674 -34.2671 -34.2671 -34.2590 -34.2590 -34.2588 -34.2588 -28.8984 -28.8984 -28.8963 -28.8963 -28.8901 -28.8901 -28.8880 -28.8880 -15.5696 -15.5696 -15.5688 -15.5688 -15.5410 -15.5410 -15.5396 -15.5396 -15.2116 -15.2116 -15.2101 -15.2101 -15.1835 -15.1835 -15.1813 -15.1813 -15.1682 -15.1682 -15.1666 -15.1666 -15.1463 -15.1463 -15.1459 -15.1459 -11.7335 -11.7335 -11.7248 -11.7248 -11.6961 -11.6961 -11.6840 -11.6840 -10.6293 -10.6293 -10.6256 -10.6256 -10.5929 -10.5929 -10.5809 -10.5809 -10.5509 -10.5509 -10.5365 -10.5365 -10.5127 -10.5127 -10.5036 -10.5036 -0.0820 -0.0820 0.2266 0.2266 0.5556 0.5556 0.5743 0.5743 4.4859 4.4859 4.6595 4.6595 4.9936 4.9936 5.0555 5.0555 5.1679 5.1679 5.5368 5.5368 5.7227 5.7227 5.7391 5.7391 5.9897 5.9897 6.0433 6.0433 6.3234 6.3234 6.4251 6.4251 7.7168 7.7168 7.7452 7.7452 7.8087 7.8087 7.9594 7.9594 8.0335 8.0335 8.1062 8.1062 8.4006 8.4006 8.4128 8.4128 8.9835 8.9835 9.0537 9.0537 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 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 = 0.1667 0.2033-0.0000 ( 13057 PWs) bands (ev): -34.2674 -34.2674 -34.2671 -34.2671 -34.2590 -34.2590 -34.2587 -34.2587 -28.8979 -28.8979 -28.8954 -28.8954 -28.8911 -28.8911 -28.8885 -28.8885 -15.5695 -15.5695 -15.5689 -15.5689 -15.5410 -15.5410 -15.5395 -15.5395 -15.2119 -15.2119 -15.2099 -15.2099 -15.1826 -15.1826 -15.1821 -15.1821 -15.1679 -15.1679 -15.1667 -15.1667 -15.1464 -15.1464 -15.1459 -15.1459 -11.7311 -11.7311 -11.7202 -11.7202 -11.7002 -11.7002 -11.6861 -11.6861 -10.6274 -10.6274 -10.6236 -10.6236 -10.5847 -10.5847 -10.5731 -10.5731 -10.5515 -10.5515 -10.5338 -10.5338 -10.5262 -10.5262 -10.5136 -10.5136 -0.0481 -0.0481 0.3161 0.3161 0.5027 0.5027 0.5122 0.5122 4.3323 4.3323 4.4650 4.4650 4.6000 4.6000 5.2436 5.2436 5.5533 5.5533 5.7762 5.7762 5.8778 5.8778 5.9195 5.9195 5.9371 5.9371 6.1006 6.1006 6.1516 6.1516 6.1953 6.1953 7.7311 7.7311 7.7402 7.7402 7.8452 7.8452 8.0619 8.0619 8.1054 8.1054 8.3286 8.3286 8.4734 8.4734 8.6157 8.6157 8.6222 8.6222 8.8154 8.8154 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 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 = 0.1667 0.2033 0.1797 ( 13055 PWs) bands (ev): -34.2674 -34.2674 -34.2671 -34.2671 -34.2590 -34.2590 -34.2587 -34.2587 -28.8974 -28.8974 -28.8963 -28.8963 -28.8902 -28.8902 -28.8890 -28.8890 -15.5694 -15.5694 -15.5689 -15.5689 -15.5407 -15.5407 -15.5399 -15.5399 -15.2115 -15.2115 -15.2103 -15.2103 -15.1829 -15.1829 -15.1817 -15.1817 -15.1678 -15.1678 -15.1668 -15.1668 -15.1463 -15.1463 -15.1459 -15.1459 -11.7289 -11.7289 -11.7236 -11.7236 -11.6960 -11.6960 -11.6892 -11.6892 -10.6257 -10.6257 -10.6237 -10.6237 -10.5837 -10.5837 -10.5758 -10.5758 -10.5512 -10.5512 -10.5384 -10.5384 -10.5216 -10.5216 -10.5140 -10.5140 0.0626 0.0626 0.2983 0.2983 0.4024 0.4024 0.4968 0.4968 4.5106 4.5106 4.5221 4.5221 4.5922 4.5922 4.9253 4.9253 5.6720 5.6720 5.6834 5.6834 5.8224 5.8224 5.8855 5.8855 6.0419 6.0419 6.0850 6.0850 6.2092 6.2092 6.2490 6.2490 7.6683 7.6683 7.7400 7.7400 7.9109 7.9109 7.9725 7.9725 8.0893 8.0893 8.1495 8.1495 8.3910 8.3910 8.4807 8.4807 8.7862 8.7862 8.9206 8.9206 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 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 = 0.3333-0.0000-0.0000 ( 13074 PWs) bands (ev): -34.2655 -34.2655 -34.2652 -34.2652 -34.2607 -34.2607 -34.2604 -34.2604 -28.8974 -28.8974 -28.8935 -28.8935 -28.8924 -28.8924 -28.8884 -28.8884 -15.5655 -15.5655 -15.5646 -15.5646 -15.5497 -15.5497 -15.5470 -15.5470 -15.2092 -15.2092 -15.2072 -15.2072 -15.1927 -15.1927 -15.1912 -15.1912 -15.1617 -15.1617 -15.1603 -15.1603 -15.1502 -15.1502 -15.1487 -15.1487 -11.7326 -11.7326 -11.7158 -11.7158 -11.7107 -11.7107 -11.6902 -11.6902 -10.6284 -10.6284 -10.6233 -10.6233 -10.5967 -10.5967 -10.5845 -10.5845 -10.5602 -10.5602 -10.5489 -10.5489 -10.5130 -10.5130 -10.5057 -10.5057 0.1104 0.1104 0.5432 0.5432 0.5487 0.5487 0.5651 0.5651 4.5358 4.5358 4.5896 4.5896 4.8070 4.8070 5.0979 5.0979 5.1508 5.1508 5.1646 5.1646 5.7992 5.7992 5.8315 5.8315 5.8826 5.8826 5.9161 5.9161 6.1055 6.1055 6.2653 6.2653 7.3437 7.3437 7.8019 7.8019 7.8452 7.8452 7.9175 7.9175 8.0502 8.0502 8.4076 8.4076 8.5345 8.5345 8.6315 8.6315 8.6630 8.6630 8.6984 8.6984 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 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 = 0.3333-0.0000 0.1797 ( 13072 PWs) bands (ev): -34.2655 -34.2655 -34.2653 -34.2653 -34.2607 -34.2607 -34.2604 -34.2604 -28.8968 -28.8968 -28.8953 -28.8953 -28.8906 -28.8906 -28.8890 -28.8890 -15.5655 -15.5655 -15.5647 -15.5647 -15.5490 -15.5490 -15.5476 -15.5476 -15.2090 -15.2090 -15.2074 -15.2074 -15.1927 -15.1927 -15.1912 -15.1912 -15.1620 -15.1620 -15.1597 -15.1597 -15.1504 -15.1504 -15.1487 -15.1487 -11.7302 -11.7302 -11.7235 -11.7235 -11.7023 -11.7023 -11.6937 -11.6937 -10.6264 -10.6264 -10.6232 -10.6232 -10.5988 -10.5988 -10.5889 -10.5889 -10.5588 -10.5588 -10.5461 -10.5461 -10.5125 -10.5125 -10.5059 -10.5059 0.2025 0.2025 0.4016 0.4016 0.5746 0.5746 0.5838 0.5838 4.3601 4.3601 4.5214 4.5214 4.9000 4.9000 5.1882 5.1882 5.2708 5.2708 5.3788 5.3788 5.5206 5.5206 5.8312 5.8312 5.9448 5.9448 6.0244 6.0244 6.1495 6.1495 6.1936 6.1936 7.3963 7.3963 7.5854 7.5854 7.6230 7.6230 7.8533 7.8533 7.9990 7.9990 8.0972 8.0972 8.3220 8.3220 8.4254 8.4254 9.1455 9.1455 9.1937 9.1944 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 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 = 0.3333 0.2033-0.0000 ( 13075 PWs) bands (ev): -34.2655 -34.2655 -34.2653 -34.2653 -34.2607 -34.2607 -34.2604 -34.2604 -28.8961 -28.8961 -28.8936 -28.8936 -28.8922 -28.8922 -28.8897 -28.8897 -15.5654 -15.5654 -15.5647 -15.5647 -15.5492 -15.5492 -15.5475 -15.5475 -15.2098 -15.2098 -15.2068 -15.2068 -15.1925 -15.1925 -15.1913 -15.1913 -15.1616 -15.1616 -15.1601 -15.1601 -15.1499 -15.1499 -15.1490 -15.1490 -11.7271 -11.7271 -11.7160 -11.7160 -11.7091 -11.7091 -11.6964 -11.6964 -10.6233 -10.6233 -10.6184 -10.6184 -10.5957 -10.5957 -10.5867 -10.5867 -10.5526 -10.5526 -10.5402 -10.5402 -10.5270 -10.5270 -10.5185 -10.5185 0.2199 0.2199 0.4427 0.4427 0.5528 0.5528 0.5577 0.5577 4.5858 4.5858 4.6030 4.6030 4.6807 4.6807 4.8438 4.8438 4.9537 4.9537 5.4501 5.4501 5.8095 5.8095 5.8520 5.8520 5.9576 5.9576 6.0424 6.0424 6.0997 6.0997 6.1540 6.1540 7.6601 7.6601 7.9449 7.9449 7.9693 7.9693 8.0115 8.0115 8.0339 8.0339 8.2133 8.2133 8.2807 8.2807 8.3486 8.3486 8.6376 8.6376 8.6827 8.6827 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 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 = 0.3333 0.2033 0.1797 ( 13079 PWs) bands (ev): -34.2655 -34.2655 -34.2653 -34.2653 -34.2607 -34.2607 -34.2604 -34.2604 -28.8958 -28.8958 -28.8947 -28.8947 -28.8912 -28.8912 -28.8901 -28.8901 -15.5653 -15.5653 -15.5648 -15.5648 -15.5488 -15.5488 -15.5479 -15.5479 -15.2091 -15.2091 -15.2074 -15.2074 -15.1924 -15.1924 -15.1915 -15.1915 -15.1615 -15.1615 -15.1601 -15.1601 -15.1500 -15.1500 -15.1490 -15.1490 -11.7253 -11.7253 -11.7204 -11.7204 -11.7044 -11.7044 -11.6987 -11.6987 -10.6225 -10.6225 -10.6200 -10.6200 -10.5944 -10.5944 -10.5880 -10.5880 -10.5527 -10.5527 -10.5419 -10.5419 -10.5248 -10.5248 -10.5180 -10.5180 0.2936 0.2936 0.4366 0.4366 0.4981 0.4981 0.5469 0.5469 4.4088 4.4088 4.4827 4.4827 4.6255 4.6255 4.7823 4.7823 5.3507 5.3507 5.6305 5.6305 5.7530 5.7530 5.8724 5.8724 6.0254 6.0254 6.0854 6.0854 6.1605 6.1605 6.1681 6.1681 7.4919 7.4919 7.6624 7.6624 7.8232 7.8232 7.9173 7.9173 7.9367 7.9367 8.0145 8.0145 8.2822 8.2822 8.3367 8.3367 8.7317 8.7317 8.9867 8.9867 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 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 =-0.5000 0.0000 0.0000 ( 13092 PWs) bands (ev): -34.2631 -34.2631 -34.2631 -34.2631 -34.2628 -34.2628 -34.2628 -34.2628 -28.8953 -28.8953 -28.8953 -28.8953 -28.8902 -28.8902 -28.8902 -28.8902 -15.5589 -15.5589 -15.5589 -15.5589 -15.5565 -15.5565 -15.5565 -15.5565 -15.2030 -15.2030 -15.2030 -15.2030 -15.2001 -15.2001 -15.2001 -15.2001 -15.1558 -15.1558 -15.1558 -15.1558 -15.1536 -15.1536 -15.1536 -15.1536 -11.7253 -11.7253 -11.7253 -11.7253 -11.7022 -11.7022 -11.7022 -11.7022 -10.6241 -10.6241 -10.6241 -10.6241 -10.5949 -10.5949 -10.5949 -10.5949 -10.5587 -10.5587 -10.5587 -10.5587 -10.5097 -10.5097 -10.5097 -10.5097 0.4346 0.4346 0.4346 0.4346 0.5750 0.5750 0.5750 0.5750 4.4386 4.4386 4.4386 4.4386 4.7908 4.7908 4.7908 4.7908 5.4831 5.4831 5.4831 5.4831 5.6211 5.6211 5.6211 5.6211 5.9939 5.9939 5.9939 5.9939 6.0820 6.0820 6.0820 6.0820 7.3746 7.3746 7.3746 7.3746 7.9871 7.9871 7.9871 7.9871 8.1909 8.1909 8.1909 8.1909 8.3794 8.3794 8.3794 8.3794 8.8070 8.8070 8.8070 8.8070 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 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 =-0.5000 0.0000 0.1797 ( 13066 PWs) bands (ev): -34.2631 -34.2631 -34.2631 -34.2631 -34.2628 -34.2628 -34.2628 -34.2628 -28.8953 -28.8953 -28.8953 -28.8953 -28.8902 -28.8902 -28.8902 -28.8902 -15.5590 -15.5590 -15.5589 -15.5589 -15.5565 -15.5565 -15.5563 -15.5563 -15.2028 -15.2028 -15.2022 -15.2022 -15.2008 -15.2008 -15.2003 -15.2003 -15.1564 -15.1564 -15.1557 -15.1557 -15.1535 -15.1535 -15.1529 -15.1529 -11.7254 -11.7254 -11.7252 -11.7252 -11.7024 -11.7024 -11.7023 -11.7023 -10.6230 -10.6230 -10.6213 -10.6213 -10.6007 -10.6007 -10.5991 -10.5991 -10.5558 -10.5558 -10.5556 -10.5556 -10.5096 -10.5096 -10.5094 -10.5094 0.4627 0.4627 0.4628 0.4628 0.5539 0.5539 0.5542 0.5542 4.1667 4.1667 4.1676 4.1676 5.0698 5.0698 5.0775 5.0775 5.5128 5.5128 5.5150 5.5150 5.8035 5.8035 5.8078 5.8078 5.9511 5.9511 5.9528 5.9528 6.0520 6.0520 6.0572 6.0572 7.3478 7.3478 7.3538 7.3538 7.5634 7.5634 7.5684 7.5684 8.0567 8.0567 8.0644 8.0644 8.2913 8.2913 8.3014 8.3015 9.2663 9.2664 9.2671 9.2671 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 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 =-0.5000 0.2033 0.0000 ( 13110 PWs) bands (ev): -34.2631 -34.2631 -34.2631 -34.2631 -34.2628 -34.2628 -34.2628 -34.2628 -28.8940 -28.8940 -28.8940 -28.8940 -28.8915 -28.8915 -28.8915 -28.8915 -15.5585 -15.5585 -15.5585 -15.5585 -15.5570 -15.5570 -15.5570 -15.5570 -15.2030 -15.2030 -15.2030 -15.2030 -15.2003 -15.2003 -15.2003 -15.2003 -15.1554 -15.1554 -15.1554 -15.1554 -15.1538 -15.1538 -15.1538 -15.1538 -11.7193 -11.7193 -11.7193 -11.7193 -11.7077 -11.7077 -11.7077 -11.7077 -10.6156 -10.6156 -10.6156 -10.6156 -10.6009 -10.6009 -10.6009 -10.6009 -10.5482 -10.5482 -10.5482 -10.5482 -10.5235 -10.5235 -10.5235 -10.5235 0.4740 0.4740 0.4740 0.4740 0.5443 0.5443 0.5443 0.5443 4.4880 4.4880 4.4880 4.4880 4.6316 4.6316 4.6316 4.6316 5.4451 5.4451 5.4451 5.4451 5.6802 5.6802 5.6802 5.6802 5.9250 5.9250 5.9250 5.9250 6.1463 6.1463 6.1463 6.1463 7.7245 7.7245 7.7245 7.7245 8.0257 8.0257 8.0257 8.0257 8.1165 8.1165 8.1165 8.1165 8.1868 8.1868 8.1868 8.1868 8.7464 8.7464 8.7464 8.7464 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 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 =-0.5000 0.2033 0.1797 ( 13086 PWs) bands (ev): -34.2631 -34.2631 -34.2631 -34.2631 -34.2628 -34.2628 -34.2628 -34.2628 -28.8940 -28.8940 -28.8940 -28.8940 -28.8915 -28.8915 -28.8915 -28.8915 -15.5584 -15.5584 -15.5584 -15.5584 -15.5570 -15.5570 -15.5570 -15.5570 -15.2026 -15.2026 -15.2023 -15.2023 -15.2010 -15.2010 -15.2006 -15.2006 -15.1557 -15.1557 -15.1552 -15.1552 -15.1540 -15.1540 -15.1535 -15.1535 -11.7195 -11.7195 -11.7193 -11.7193 -11.7079 -11.7079 -11.7077 -11.7077 -10.6174 -10.6174 -10.6170 -10.6170 -10.6001 -10.6001 -10.5998 -10.5998 -10.5488 -10.5488 -10.5484 -10.5484 -10.5224 -10.5224 -10.5223 -10.5223 0.4905 0.4905 0.4906 0.4906 0.5365 0.5365 0.5367 0.5367 4.2611 4.2611 4.2613 4.2613 4.6468 4.6468 4.6502 4.6502 5.6578 5.6578 5.6613 5.6613 5.9048 5.9048 5.9069 5.9069 5.9691 5.9691 5.9735 5.9735 6.1340 6.1340 6.1360 6.1360 7.5046 7.5046 7.5157 7.5157 7.6782 7.6782 7.6924 7.6924 8.0042 8.0042 8.0110 8.0110 8.1732 8.1732 8.1784 8.1784 8.8597 8.8597 8.8621 8.8621 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 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 0.2033-0.1797 ( 13036 PWs) bands (ev): -34.2681 -34.2681 -34.2678 -34.2678 -34.2584 -34.2584 -34.2581 -34.2581 -28.8981 -28.8981 -28.8969 -28.8969 -28.8898 -28.8898 -28.8886 -28.8886 -15.5707 -15.5707 -15.5702 -15.5702 -15.5374 -15.5374 -15.5367 -15.5367 -15.2114 -15.2114 -15.2112 -15.2112 -15.1761 -15.1761 -15.1753 -15.1753 -15.1732 -15.1732 -15.1723 -15.1723 -15.1450 -15.1450 -15.1448 -15.1448 -11.7299 -11.7299 -11.7246 -11.7246 -11.6925 -11.6925 -11.6853 -11.6853 -10.6267 -10.6267 -10.6245 -10.6245 -10.5796 -10.5796 -10.5716 -10.5716 -10.5478 -10.5478 -10.5397 -10.5397 -10.5174 -10.5174 -10.5125 -10.5125 -0.0347 -0.0347 0.2345 0.2345 0.3545 0.3545 0.4657 0.4657 4.3863 4.3863 4.4584 4.4584 4.5551 4.5551 5.0154 5.0154 5.7052 5.7052 5.8803 5.8803 6.0346 6.0346 6.1158 6.1158 6.1713 6.1713 6.2027 6.2027 6.2211 6.2211 6.3318 6.3318 7.3945 7.3945 7.6899 7.6899 8.0173 8.0173 8.0411 8.0411 8.2670 8.2670 8.3214 8.3214 8.4181 8.4181 8.4663 8.4663 8.6619 8.6619 8.7930 8.7930 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 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0.0626 0.2983 0.2983 0.4023 0.4023 0.4968 0.4968 4.5106 4.5106 4.5221 4.5221 4.5922 4.5922 4.9253 4.9253 5.6720 5.6720 5.6834 5.6834 5.8224 5.8224 5.8855 5.8855 6.0419 6.0419 6.0850 6.0850 6.2092 6.2092 6.2490 6.2490 7.6683 7.6683 7.7400 7.7400 7.9109 7.9109 7.9725 7.9725 8.0893 8.0893 8.1495 8.1495 8.3911 8.3911 8.4807 8.4807 8.7862 8.7862 8.9206 8.9206 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 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 =-0.3333 0.2033-0.1797 ( 13079 PWs) bands (ev): -34.2655 -34.2655 -34.2653 -34.2653 -34.2607 -34.2607 -34.2604 -34.2604 -28.8958 -28.8958 -28.8947 -28.8947 -28.8912 -28.8912 -28.8901 -28.8901 -15.5653 -15.5653 -15.5648 -15.5648 -15.5488 -15.5488 -15.5479 -15.5479 -15.2091 -15.2091 -15.2075 -15.2075 -15.1924 -15.1924 -15.1915 -15.1915 -15.1615 -15.1615 -15.1601 -15.1601 -15.1499 -15.1499 -15.1490 -15.1490 -11.7253 -11.7253 -11.7204 -11.7204 -11.7044 -11.7044 -11.6987 -11.6987 -10.6225 -10.6225 -10.6200 -10.6200 -10.5944 -10.5944 -10.5880 -10.5880 -10.5527 -10.5527 -10.5419 -10.5419 -10.5248 -10.5248 -10.5180 -10.5180 0.2936 0.2936 0.4366 0.4366 0.4981 0.4981 0.5469 0.5469 4.4088 4.4088 4.4827 4.4827 4.6255 4.6255 4.7823 4.7823 5.3507 5.3507 5.6305 5.6305 5.7530 5.7530 5.8724 5.8724 6.0254 6.0254 6.0854 6.0854 6.1605 6.1605 6.1681 6.1681 7.4920 7.4920 7.6623 7.6623 7.8232 7.8232 7.9173 7.9173 7.9367 7.9367 8.0145 8.0145 8.2822 8.2822 8.3367 8.3367 8.7317 8.7317 8.9867 8.9867 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 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 = 0.5000 0.2033-0.1797 ( 13086 PWs) bands (ev): -34.2631 -34.2631 -34.2631 -34.2631 -34.2628 -34.2628 -34.2628 -34.2628 -28.8940 -28.8940 -28.8940 -28.8940 -28.8915 -28.8915 -28.8915 -28.8915 -15.5584 -15.5584 -15.5584 -15.5584 -15.5570 -15.5570 -15.5570 -15.5570 -15.2026 -15.2026 -15.2024 -15.2024 -15.2009 -15.2009 -15.2006 -15.2006 -15.1557 -15.1557 -15.1552 -15.1552 -15.1540 -15.1540 -15.1535 -15.1535 -11.7195 -11.7195 -11.7193 -11.7193 -11.7079 -11.7079 -11.7078 -11.7078 -10.6174 -10.6174 -10.6170 -10.6170 -10.6001 -10.6001 -10.5998 -10.5998 -10.5488 -10.5488 -10.5484 -10.5484 -10.5224 -10.5224 -10.5223 -10.5223 0.4905 0.4905 0.4906 0.4906 0.5365 0.5365 0.5368 0.5368 4.2611 4.2611 4.2613 4.2613 4.6468 4.6468 4.6502 4.6502 5.6578 5.6578 5.6613 5.6613 5.9047 5.9047 5.9069 5.9069 5.9691 5.9691 5.9735 5.9735 6.1340 6.1340 6.1360 6.1360 7.5046 7.5046 7.5157 7.5157 7.6782 7.6782 7.6923 7.6923 8.0042 8.0042 8.0110 8.0110 8.1732 8.1732 8.1784 8.1784 8.8597 8.8597 8.8621 8.8621 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 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 the Fermi energy is 6.7256 ev ! total energy = -627.20581587 Ry Harris-Foulkes estimate = -627.20581588 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -203.99398174 Ry hartree contribution = 123.70174140 Ry xc contribution = -146.34671387 Ry ewald contribution = -400.56686166 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SrCaSi.save init_run : 5.32s CPU 5.49s WALL ( 1 calls) electrons : 218.77s CPU 220.68s WALL ( 1 calls) Called by init_run: wfcinit : 4.81s CPU 4.89s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 191.54s CPU 193.10s WALL ( 14 calls) sum_band : 24.46s CPU 24.74s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.10s WALL ( 14 calls) newd : 2.64s CPU 2.70s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.34s WALL ( 580 calls) cegterg : 185.23s CPU 186.60s WALL ( 280 calls) Called by sum_band: sum_band:bec : 3.98s CPU 3.97s WALL ( 280 calls) addusdens : 1.57s CPU 1.58s WALL ( 14 calls) Called by *egterg: h_psi : 109.74s CPU 110.89s WALL ( 1815 calls) s_psi : 11.42s CPU 11.31s WALL ( 1815 calls) g_psi : 0.14s CPU 0.14s WALL ( 1515 calls) cdiaghg : 50.87s CPU 51.10s WALL ( 1775 calls) cegterg:over : 6.96s CPU 7.04s WALL ( 1515 calls) cegterg:upda : 5.27s CPU 5.37s WALL ( 1515 calls) cegterg:last : 1.63s CPU 1.67s WALL ( 285 calls) cdiaghg:chol : 2.31s CPU 2.38s WALL ( 1775 calls) cdiaghg:inve : 1.88s CPU 1.81s WALL ( 1775 calls) cdiaghg:para : 3.66s CPU 3.70s WALL ( 3550 calls) Called by h_psi: h_psi:vloc : 90.18s CPU 91.25s WALL ( 1815 calls) h_psi:vnl : 19.35s CPU 19.43s WALL ( 1815 calls) add_vuspsi : 10.42s CPU 10.42s WALL ( 1815 calls) General routines calbec : 11.96s CPU 12.04s WALL ( 2095 calls) fft : 0.26s CPU 0.29s WALL ( 428 calls) ffts : 0.07s CPU 0.05s WALL ( 112 calls) fftw : 101.12s CPU 102.27s WALL ( 444364 calls) interpolate : 0.14s CPU 0.13s WALL ( 112 calls) Parallel routines fft_scatter : 56.28s CPU 56.94s WALL ( 444904 calls) PWSCF : 3m52.32s CPU 4m 4.97s WALL This run was terminated on: 5:52:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=