Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:46 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 98 50 13 4876 1756 255 Max 99 51 14 4879 1774 260 Sum 7087 3607 1003 351141 126959 18561 bravais-lattice index = 14 lattice parameter (alat) = 16.0003 a.u. unit-cell volume = 2580.0371 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 194.00 number of Kohn-Sham states= 232 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 16.000310 celldm(2)= 1.000000 celldm(3)= 0.727294 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.727294 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.374959 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Pb 14.00 207.20000 Pb( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3437399), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6874797), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3437399), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.6874797), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3437399), wk = 0.0555556 k( 9) = ( 0.3333333 0.5773503 -0.6874797), wk = 0.0555556 k( 10) = ( -0.3333333 -0.5773503 0.3437399), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0555556 Dense grid: 351141 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 126959 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.63 Mb ( 460, 232) NL pseudopotentials 1.91 Mb ( 230, 544) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4879) G-vector shells 0.02 Mb ( 2371) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.51 Mb ( 460, 928) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 3.85 Mb ( 544, 2, 232) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 193.96819, renormalised to 194.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 5.4 total cpu time spent up to now is 56.9 secs total energy = -1789.33071600 Ry Harris-Foulkes estimate = -1789.62813772 Ry estimated scf accuracy < 0.42692511 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 9.4 total cpu time spent up to now is 100.7 secs total energy = -1788.97478734 Ry Harris-Foulkes estimate = -1790.04725304 Ry estimated scf accuracy < 4.28492203 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 8.4 total cpu time spent up to now is 138.8 secs total energy = -1789.45666108 Ry Harris-Foulkes estimate = -1789.59386055 Ry estimated scf accuracy < 0.60781518 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 3.1 total cpu time spent up to now is 155.0 secs total energy = -1789.52120056 Ry Harris-Foulkes estimate = -1789.52614631 Ry estimated scf accuracy < 0.01108761 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.72E-06, avg # of iterations = 9.3 total cpu time spent up to now is 189.9 secs total energy = -1789.53191244 Ry Harris-Foulkes estimate = -1789.53703894 Ry estimated scf accuracy < 0.01835329 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-06, avg # of iterations = 4.7 total cpu time spent up to now is 207.1 secs total energy = -1789.53196381 Ry Harris-Foulkes estimate = -1789.53318133 Ry estimated scf accuracy < 0.00536271 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 9.5 total cpu time spent up to now is 242.9 secs total energy = -1789.53320598 Ry Harris-Foulkes estimate = -1789.53386113 Ry estimated scf accuracy < 0.00313535 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.3 total cpu time spent up to now is 257.8 secs total energy = -1789.53325865 Ry Harris-Foulkes estimate = -1789.53345053 Ry estimated scf accuracy < 0.00062088 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 8.1 total cpu time spent up to now is 284.9 secs total energy = -1789.53343657 Ry Harris-Foulkes estimate = -1789.53350381 Ry estimated scf accuracy < 0.00051975 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 1.0 total cpu time spent up to now is 298.7 secs total energy = -1789.53340081 Ry Harris-Foulkes estimate = -1789.53344806 Ry estimated scf accuracy < 0.00022166 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 5.0 total cpu time spent up to now is 319.0 secs total energy = -1789.53344343 Ry Harris-Foulkes estimate = -1789.53344860 Ry estimated scf accuracy < 0.00002854 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 4.9 total cpu time spent up to now is 337.2 secs total energy = -1789.53344488 Ry Harris-Foulkes estimate = -1789.53344587 Ry estimated scf accuracy < 0.00000753 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 6.2 total cpu time spent up to now is 359.4 secs total energy = -1789.53344616 Ry Harris-Foulkes estimate = -1789.53344627 Ry estimated scf accuracy < 0.00000071 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 5.5 total cpu time spent up to now is 382.6 secs total energy = -1789.53344636 Ry Harris-Foulkes estimate = -1789.53344639 Ry estimated scf accuracy < 0.00000027 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.1 total cpu time spent up to now is 399.1 secs total energy = -1789.53344635 Ry Harris-Foulkes estimate = -1789.53344637 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 6.2 total cpu time spent up to now is 421.9 secs total energy = -1789.53344638 Ry Harris-Foulkes estimate = -1789.53344638 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 435.8 secs total energy = -1789.53344637 Ry Harris-Foulkes estimate = -1789.53344638 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-12, avg # of iterations = 5.1 total cpu time spent up to now is 454.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15927 PWs) bands (ev): -38.3286 -38.3286 -38.3209 -38.3209 -38.3209 -38.3209 -38.3205 -38.3205 -38.3170 -38.3170 -38.3170 -38.3170 -38.1283 -38.1283 -38.1283 -38.1283 -38.0880 -38.0880 -38.0880 -38.0880 -17.2962 -17.2962 -17.2935 -17.2935 -17.2858 -17.2858 -17.2857 -17.2857 -17.2789 -17.2789 -17.2569 -17.2569 -17.1652 -17.1652 -17.1637 -17.1637 -17.0865 -17.0865 -17.0746 -17.0746 -16.8121 -16.8121 -16.7960 -16.7960 -16.7944 -16.7944 -16.7902 -16.7902 -16.7884 -16.7884 -16.7847 -16.7847 -16.7810 -16.7810 -16.7649 -16.7649 -16.7521 -16.7521 -16.7504 -16.7504 -16.7403 -16.7403 -16.7333 -16.7333 -16.6905 -16.6905 -16.6884 -16.6884 -16.6287 -16.6287 -16.6216 -16.6216 -16.5857 -16.5857 -16.5851 -16.5851 -16.4513 -16.4513 -16.4498 -16.4498 -6.2058 -6.2058 -6.2034 -6.2034 -6.1968 -6.1968 -6.1920 -6.1920 -6.1905 -6.1905 -6.1899 -6.1899 -6.1830 -6.1830 -6.1824 -6.1824 -6.1809 -6.1809 -6.1655 -6.1655 -6.1637 -6.1637 -6.1623 -6.1623 -3.6953 -3.6953 -3.6898 -3.6898 -3.6832 -3.6832 -3.6826 -3.6826 -3.6804 -3.6804 -3.6732 -3.6732 -3.6627 -3.6627 -3.6586 -3.6586 -3.6557 -3.6557 -3.6501 -3.6501 -3.6344 -3.6344 -3.6338 -3.6338 -3.6321 -3.6321 -3.6303 -3.6303 -3.6285 -3.6285 -3.5996 -3.5996 -3.5885 -3.5885 -3.5834 -3.5834 1.4468 1.4468 2.6327 2.6327 2.6340 2.6340 3.6077 3.6077 3.6128 3.6128 3.7039 3.7039 7.0590 7.0590 7.7122 7.7122 8.1593 8.1593 8.3682 8.3682 8.4863 8.4863 8.6586 8.6586 9.1683 9.1683 9.3972 9.3972 9.4661 9.4661 9.7955 9.7955 10.2223 10.2223 10.2267 10.2267 10.3564 10.3564 10.4855 10.4855 10.5150 10.5150 10.7438 10.7438 10.8927 10.8927 11.0507 11.0507 11.2450 11.2450 11.3674 11.3674 11.3951 11.3951 11.4450 11.4450 11.5292 11.5292 11.8192 11.8192 11.9800 11.9800 12.0006 12.0006 12.2004 12.2004 12.4744 12.4744 12.5607 12.5607 12.6154 12.6154 12.6262 12.6262 12.8098 12.8099 12.9505 12.9505 12.9653 12.9653 12.9670 12.9670 13.5197 13.5197 13.5554 13.5554 13.6194 13.6195 13.6601 13.6601 13.8693 13.8713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3437 ( 15902 PWs) bands (ev): -38.3274 -38.3274 -38.3217 -38.3217 -38.3203 -38.3203 -38.3203 -38.3203 -38.3176 -38.3176 -38.3175 -38.3175 -38.1225 -38.1225 -38.1224 -38.1224 -38.0939 -38.0939 -38.0939 -38.0939 -17.2951 -17.2951 -17.2915 -17.2915 -17.2877 -17.2877 -17.2814 -17.2814 -17.2811 -17.2811 -17.2610 -17.2610 -17.1433 -17.1433 -17.1431 -17.1431 -17.0902 -17.0902 -17.0805 -17.0805 -16.8104 -16.8104 -16.7996 -16.7996 -16.7938 -16.7938 -16.7891 -16.7891 -16.7877 -16.7877 -16.7837 -16.7837 -16.7806 -16.7806 -16.7597 -16.7597 -16.7542 -16.7542 -16.7475 -16.7475 -16.7404 -16.7404 -16.7395 -16.7395 -16.6654 -16.6654 -16.6632 -16.6632 -16.6226 -16.6226 -16.6168 -16.6168 -16.5921 -16.5921 -16.5910 -16.5910 -16.4945 -16.4945 -16.4938 -16.4938 -6.2035 -6.2035 -6.2020 -6.2020 -6.1986 -6.1986 -6.1938 -6.1938 -6.1919 -6.1919 -6.1860 -6.1860 -6.1822 -6.1822 -6.1814 -6.1814 -6.1781 -6.1781 -6.1671 -6.1671 -6.1670 -6.1670 -6.1661 -6.1661 -3.6975 -3.6975 -3.6926 -3.6926 -3.6868 -3.6868 -3.6858 -3.6858 -3.6816 -3.6816 -3.6703 -3.6703 -3.6644 -3.6644 -3.6614 -3.6614 -3.6603 -3.6603 -3.6489 -3.6489 -3.6435 -3.6435 -3.6429 -3.6429 -3.6264 -3.6264 -3.6181 -3.6181 -3.6089 -3.6089 -3.5949 -3.5949 -3.5905 -3.5905 -3.5848 -3.5848 1.6806 1.6806 2.7785 2.7785 2.7792 2.7792 3.2055 3.2055 3.4873 3.4873 3.4901 3.4901 7.3378 7.3378 7.7173 7.7173 7.9880 7.9880 8.3266 8.3266 8.3313 8.3313 8.7244 8.7244 8.8774 8.8774 9.3886 9.3886 9.8249 9.8249 10.0024 10.0024 10.1032 10.1032 10.3259 10.3259 10.3285 10.3285 10.3356 10.3356 10.7413 10.7413 10.8101 10.8101 10.8302 10.8302 11.0244 11.0244 11.0394 11.0394 11.4669 11.4669 11.4860 11.4860 11.5121 11.5121 11.8140 11.8140 11.8248 11.8248 12.0334 12.0334 12.0346 12.0346 12.1959 12.1959 12.4245 12.4245 12.6155 12.6155 12.6207 12.6207 12.6487 12.6487 12.6529 12.6529 13.1499 13.1499 13.1539 13.1539 13.4758 13.4758 13.5177 13.5177 13.5355 13.5355 13.5758 13.5759 13.6168 13.6168 13.7971 13.7971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.0000-0.6875 ( 15830 PWs) bands (ev): -38.3246 -38.3246 -38.3246 -38.3246 -38.3189 -38.3189 -38.3189 -38.3189 -38.3189 -38.3189 -38.3189 -38.3189 -38.1083 -38.1083 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -17.2918 -17.2918 -17.2918 -17.2918 -17.2864 -17.2864 -17.2864 -17.2864 -17.2711 -17.2711 -17.2711 -17.2711 -17.1087 -17.1087 -17.1086 -17.1086 -17.1032 -17.1032 -17.1032 -17.1032 -16.8052 -16.8052 -16.8052 -16.8052 -16.7902 -16.7902 -16.7902 -16.7902 -16.7889 -16.7889 -16.7889 -16.7889 -16.7647 -16.7647 -16.7647 -16.7647 -16.7506 -16.7506 -16.7506 -16.7506 -16.7427 -16.7427 -16.7427 -16.7427 -16.6078 -16.6078 -16.6078 -16.6078 -16.6042 -16.6042 -16.6042 -16.6042 -16.5896 -16.5896 -16.5896 -16.5896 -16.5877 -16.5877 -16.5876 -16.5876 -6.2026 -6.2026 -6.2026 -6.2026 -6.1943 -6.1943 -6.1943 -6.1943 -6.1907 -6.1907 -6.1907 -6.1907 -6.1779 -6.1779 -6.1779 -6.1779 -6.1725 -6.1725 -6.1725 -6.1725 -6.1714 -6.1714 -6.1714 -6.1714 -3.6888 -3.6888 -3.6888 -3.6888 -3.6883 -3.6883 -3.6883 -3.6883 -3.6865 -3.6865 -3.6865 -3.6865 -3.6721 -3.6721 -3.6721 -3.6721 -3.6515 -3.6515 -3.6515 -3.6515 -3.6445 -3.6445 -3.6445 -3.6445 -3.6063 -3.6063 -3.6063 -3.6063 -3.5968 -3.5968 -3.5968 -3.5968 -3.5933 -3.5933 -3.5932 -3.5932 2.3339 2.3339 2.3339 2.3339 3.1412 3.1412 3.1412 3.1412 3.1416 3.1416 3.1416 3.1416 7.7810 7.7810 7.7810 7.7810 7.9515 7.9515 7.9515 7.9515 8.3164 8.3164 8.3164 8.3164 9.3609 9.3609 9.3609 9.3609 9.6583 9.6583 9.6583 9.6583 10.2347 10.2347 10.2347 10.2347 10.3808 10.3808 10.3808 10.3808 10.9694 10.9694 10.9694 10.9694 10.9996 10.9996 10.9996 10.9996 11.2232 11.2232 11.2232 11.2232 11.6089 11.6089 11.6089 11.6089 11.6461 11.6461 11.6461 11.6461 12.3584 12.3584 12.3585 12.3585 12.5047 12.5047 12.5047 12.5047 12.6350 12.6350 12.6350 12.6350 12.6455 12.6455 12.6455 12.6455 13.4979 13.4979 13.4979 13.4979 13.5004 13.5004 13.5004 13.5005 13.6128 13.6131 13.6134 13.6135 13.6225 13.6225 13.6225 13.6225 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.9901 0.9901 0.8675 0.8675 0.8675 0.8675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 15844 PWs) bands (ev): -38.3284 -38.3284 -38.3210 -38.3210 -38.3209 -38.3209 -38.3205 -38.3205 -38.3170 -38.3170 -38.3170 -38.3170 -38.1283 -38.1283 -38.1283 -38.1283 -38.0880 -38.0880 -38.0880 -38.0880 -17.2960 -17.2960 -17.2942 -17.2942 -17.2869 -17.2869 -17.2840 -17.2840 -17.2796 -17.2796 -17.2554 -17.2554 -17.1650 -17.1650 -17.1640 -17.1640 -17.0839 -17.0839 -17.0770 -17.0770 -16.8150 -16.8150 -16.7948 -16.7948 -16.7930 -16.7930 -16.7902 -16.7902 -16.7888 -16.7888 -16.7864 -16.7864 -16.7793 -16.7793 -16.7657 -16.7657 -16.7532 -16.7532 -16.7449 -16.7449 -16.7396 -16.7396 -16.7353 -16.7353 -16.6892 -16.6892 -16.6885 -16.6885 -16.6276 -16.6276 -16.6247 -16.6247 -16.5857 -16.5857 -16.5854 -16.5854 -16.4509 -16.4509 -16.4502 -16.4502 -6.2028 -6.2028 -6.1983 -6.1983 -6.1958 -6.1958 -6.1943 -6.1943 -6.1914 -6.1914 -6.1894 -6.1894 -6.1879 -6.1879 -6.1827 -6.1827 -6.1816 -6.1816 -6.1666 -6.1666 -6.1637 -6.1637 -6.1608 -6.1608 -3.6903 -3.6903 -3.6879 -3.6879 -3.6857 -3.6857 -3.6829 -3.6829 -3.6772 -3.6772 -3.6721 -3.6721 -3.6607 -3.6607 -3.6565 -3.6565 -3.6526 -3.6526 -3.6471 -3.6471 -3.6419 -3.6419 -3.6415 -3.6415 -3.6358 -3.6358 -3.6320 -3.6320 -3.6286 -3.6286 -3.5954 -3.5954 -3.5881 -3.5881 -3.5849 -3.5849 1.6798 1.6798 2.3100 2.3100 2.5558 2.5558 3.5388 3.5388 3.6504 3.6504 3.7856 3.7856 7.3952 7.3952 7.8523 7.8523 8.0736 8.0736 8.3601 8.3601 8.6368 8.6368 8.7984 8.7984 9.3019 9.3019 9.4356 9.4356 9.4931 9.4931 9.5499 9.5499 9.7565 9.7565 10.0490 10.0490 10.1934 10.1934 10.3299 10.3299 10.5747 10.5747 10.6256 10.6256 10.8553 10.8553 10.9094 10.9094 11.3379 11.3379 11.3605 11.3605 11.4143 11.4143 11.7001 11.7001 11.7221 11.7221 11.8083 11.8083 11.8176 11.8176 12.1867 12.1867 12.3159 12.3159 12.4510 12.4510 12.5566 12.5566 12.6520 12.6520 12.7333 12.7333 12.8532 12.8532 12.9395 12.9395 13.0649 13.0649 13.2058 13.2058 13.3302 13.3302 13.4064 13.4064 13.6005 13.6005 13.6358 13.6359 13.6783 13.6783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1098 0.1098 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3437 ( 15862 PWs) bands (ev): -38.3273 -38.3273 -38.3217 -38.3217 -38.3204 -38.3204 -38.3203 -38.3203 -38.3176 -38.3176 -38.3176 -38.3176 -38.1224 -38.1224 -38.1224 -38.1224 -38.0939 -38.0939 -38.0939 -38.0939 -17.2946 -17.2946 -17.2924 -17.2924 -17.2861 -17.2861 -17.2822 -17.2822 -17.2819 -17.2819 -17.2599 -17.2599 -17.1433 -17.1433 -17.1432 -17.1432 -17.0883 -17.0883 -17.0826 -17.0826 -16.8128 -16.8128 -16.7993 -16.7993 -16.7911 -16.7911 -16.7890 -16.7890 -16.7883 -16.7883 -16.7831 -16.7831 -16.7805 -16.7805 -16.7608 -16.7608 -16.7556 -16.7556 -16.7446 -16.7446 -16.7414 -16.7414 -16.7395 -16.7395 -16.6644 -16.6644 -16.6632 -16.6632 -16.6218 -16.6218 -16.6190 -16.6190 -16.5921 -16.5921 -16.5912 -16.5912 -16.4943 -16.4943 -16.4940 -16.4940 -6.2015 -6.2015 -6.1994 -6.1994 -6.1978 -6.1978 -6.1943 -6.1943 -6.1904 -6.1904 -6.1890 -6.1890 -6.1862 -6.1862 -6.1798 -6.1798 -6.1793 -6.1793 -6.1693 -6.1693 -6.1660 -6.1660 -6.1644 -6.1644 -3.6946 -3.6946 -3.6928 -3.6928 -3.6881 -3.6881 -3.6826 -3.6826 -3.6799 -3.6799 -3.6721 -3.6721 -3.6658 -3.6658 -3.6605 -3.6605 -3.6569 -3.6569 -3.6513 -3.6513 -3.6478 -3.6478 -3.6442 -3.6442 -3.6234 -3.6234 -3.6182 -3.6182 -3.6119 -3.6119 -3.5924 -3.5924 -3.5905 -3.5905 -3.5858 -3.5858 1.9040 1.9040 2.4893 2.4893 2.7013 2.7013 3.3235 3.3235 3.4206 3.4206 3.4718 3.4718 7.4212 7.4212 7.8034 7.8034 7.9161 7.9161 8.1498 8.1498 8.5590 8.5590 9.1183 9.1183 9.2589 9.2589 9.4063 9.4063 9.6391 9.6391 9.7526 9.7526 9.9655 9.9655 10.0984 10.0984 10.2372 10.2372 10.3285 10.3285 10.4692 10.4692 10.8330 10.8330 10.8634 10.8634 10.9762 10.9762 11.2323 11.2323 11.2544 11.2544 11.5230 11.5230 11.7502 11.7502 11.9326 11.9326 11.9768 11.9768 12.0555 12.0555 12.2526 12.2526 12.3522 12.3522 12.4522 12.4522 12.4819 12.4819 12.6483 12.6483 12.6905 12.6905 12.8936 12.8936 12.9469 12.9470 13.0776 13.0776 13.2455 13.2455 13.3000 13.3000 13.3851 13.3851 13.5396 13.5396 13.5698 13.5699 13.6106 13.6108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.6875 ( 15862 PWs) bands (ev): -38.3245 -38.3245 -38.3245 -38.3245 -38.3190 -38.3190 -38.3190 -38.3190 -38.3190 -38.3190 -38.3189 -38.3189 -38.1083 -38.1083 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -17.2908 -17.2908 -17.2908 -17.2908 -17.2872 -17.2872 -17.2872 -17.2872 -17.2709 -17.2709 -17.2709 -17.2709 -17.1077 -17.1077 -17.1076 -17.1076 -17.1044 -17.1044 -17.1044 -17.1044 -16.8065 -16.8065 -16.8064 -16.8064 -16.7906 -16.7906 -16.7904 -16.7904 -16.7856 -16.7856 -16.7856 -16.7856 -16.7664 -16.7664 -16.7664 -16.7664 -16.7523 -16.7523 -16.7523 -16.7523 -16.7416 -16.7416 -16.7416 -16.7416 -16.6074 -16.6074 -16.6073 -16.6073 -16.6053 -16.6053 -16.6053 -16.6053 -16.5889 -16.5889 -16.5888 -16.5888 -16.5878 -16.5878 -16.5878 -16.5878 -6.2009 -6.2009 -6.2002 -6.2002 -6.1961 -6.1961 -6.1945 -6.1945 -6.1925 -6.1925 -6.1913 -6.1913 -6.1781 -6.1781 -6.1770 -6.1770 -6.1739 -6.1739 -6.1725 -6.1725 -6.1714 -6.1714 -6.1709 -6.1709 -3.6914 -3.6914 -3.6911 -3.6911 -3.6895 -3.6895 -3.6881 -3.6881 -3.6848 -3.6848 -3.6843 -3.6843 -3.6678 -3.6678 -3.6678 -3.6678 -3.6566 -3.6566 -3.6544 -3.6544 -3.6461 -3.6461 -3.6446 -3.6446 -3.6031 -3.6031 -3.6029 -3.6029 -3.5980 -3.5980 -3.5977 -3.5977 -3.5941 -3.5941 -3.5940 -3.5940 2.5218 2.5218 2.5218 2.5218 2.9524 2.9524 2.9527 2.9527 3.0800 3.0800 3.0803 3.0803 7.6234 7.6234 7.6740 7.6740 7.8975 7.8975 7.9884 7.9884 8.7493 8.7493 8.8198 8.8198 9.1442 9.1442 9.1482 9.1482 9.8462 9.8462 9.8763 9.8763 9.9381 9.9381 10.0843 10.0843 10.4085 10.4085 10.5053 10.5053 10.8152 10.8152 10.8351 10.8351 11.0532 11.0532 11.0762 11.0762 11.2617 11.2617 11.2738 11.2738 11.7455 11.7455 11.7710 11.7710 11.8676 11.8676 11.9061 11.9061 12.3899 12.3899 12.3916 12.3916 12.5626 12.5626 12.5663 12.5663 12.6319 12.6319 12.6372 12.6372 12.7083 12.7083 12.7161 12.7161 13.0609 13.0609 13.0891 13.0891 13.1970 13.1970 13.2204 13.2204 13.2538 13.2538 13.2641 13.2642 13.5232 13.5232 13.5340 13.5341 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 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1.0000 1.0000 1.0000 1.0000 0.0044 0.0044 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 15924 PWs) bands (ev): -38.3283 -38.3283 -38.3210 -38.3210 -38.3210 -38.3210 -38.3205 -38.3205 -38.3170 -38.3170 -38.3170 -38.3170 -38.1283 -38.1283 -38.1283 -38.1283 -38.0880 -38.0880 -38.0880 -38.0880 -17.2957 -17.2957 -17.2947 -17.2947 -17.2876 -17.2876 -17.2833 -17.2833 -17.2802 -17.2802 -17.2548 -17.2548 -17.1646 -17.1646 -17.1646 -17.1646 -17.0806 -17.0806 -17.0805 -17.0805 -16.8163 -16.8163 -16.7939 -16.7939 -16.7934 -16.7934 -16.7919 -16.7919 -16.7874 -16.7874 -16.7860 -16.7860 -16.7790 -16.7790 -16.7662 -16.7662 -16.7538 -16.7538 -16.7427 -16.7427 -16.7383 -16.7383 -16.7370 -16.7370 -16.6895 -16.6895 -16.6878 -16.6878 -16.6271 -16.6271 -16.6265 -16.6265 -16.5857 -16.5857 -16.5857 -16.5857 -16.4506 -16.4506 -16.4506 -16.4506 -6.2032 -6.2032 -6.1970 -6.1970 -6.1933 -6.1933 -6.1931 -6.1931 -6.1908 -6.1908 -6.1895 -6.1895 -6.1882 -6.1882 -6.1861 -6.1861 -6.1832 -6.1832 -6.1673 -6.1673 -6.1643 -6.1643 -6.1599 -6.1599 -3.6916 -3.6916 -3.6908 -3.6908 -3.6805 -3.6805 -3.6793 -3.6793 -3.6770 -3.6770 -3.6710 -3.6710 -3.6596 -3.6596 -3.6554 -3.6554 -3.6534 -3.6534 -3.6467 -3.6467 -3.6454 -3.6454 -3.6423 -3.6423 -3.6355 -3.6355 -3.6349 -3.6349 -3.6305 -3.6305 -3.5940 -3.5940 -3.5878 -3.5878 -3.5861 -3.5861 2.0100 2.0100 2.0117 2.0117 2.4348 2.4348 3.4558 3.4558 3.7768 3.7768 3.7774 3.7774 7.9170 7.9170 7.9807 7.9807 7.9984 7.9984 8.2466 8.2466 8.2874 8.2874 8.8242 8.8242 8.9855 8.9855 9.4253 9.4253 9.4292 9.4292 9.8969 9.8969 9.9287 9.9287 10.1267 10.1267 10.1890 10.1890 10.2094 10.2094 10.2392 10.2392 10.7496 10.7496 10.9229 10.9229 10.9450 10.9450 11.0591 11.0591 11.4455 11.4455 11.4539 11.4539 11.5162 11.5162 11.8682 11.8682 11.8990 11.8990 11.9364 11.9364 12.0389 12.0389 12.4530 12.4530 12.4547 12.4547 12.5255 12.5255 12.7255 12.7255 12.7925 12.7925 12.8502 12.8502 12.9466 12.9466 12.9569 12.9569 13.2980 13.2980 13.2985 13.2985 13.4180 13.4180 13.5929 13.5930 13.6771 13.6771 13.6792 13.6793 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.6612 -3.6571 -3.6571 -3.6535 -3.6535 -3.6495 -3.6495 -3.6455 -3.6455 -3.6208 -3.6208 -3.6183 -3.6183 -3.6140 -3.6140 -3.5915 -3.5915 -3.5909 -3.5909 -3.5863 -3.5863 2.2167 2.2167 2.2181 2.2181 2.5870 2.5870 3.3283 3.3283 3.4513 3.4513 3.4518 3.4518 7.6607 7.6607 7.8110 7.8110 7.8738 7.8738 8.3051 8.3051 8.3292 8.3292 8.7753 8.7753 9.3408 9.3408 9.5186 9.5186 9.7497 9.7497 9.9784 9.9784 10.0215 10.0215 10.0631 10.0631 10.2474 10.2474 10.3220 10.3220 10.3242 10.3242 10.7074 10.7074 10.7701 10.7701 11.0416 11.0416 11.1409 11.1409 11.4138 11.4138 11.6753 11.6753 11.6932 11.6932 11.9790 11.9790 12.0879 12.0879 12.1063 12.1063 12.1882 12.1882 12.3566 12.3566 12.3602 12.3602 12.5452 12.5452 12.5965 12.5965 12.6265 12.6265 12.8681 12.8681 13.1775 13.1775 13.1789 13.1789 13.2612 13.2612 13.2737 13.2737 13.2781 13.2781 13.3300 13.3301 13.4442 13.4442 13.6117 13.6117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4334 0.4334 0.1702 0.1702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.6875 ( 15912 PWs) bands (ev): -38.3244 -38.3244 -38.3244 -38.3244 -38.3190 -38.3190 -38.3190 -38.3190 -38.3190 -38.3190 -38.3190 -38.3190 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -38.1082 -17.2902 -17.2902 -17.2902 -17.2902 -17.2878 -17.2878 -17.2878 -17.2878 -17.2709 -17.2709 -17.2709 -17.2709 -17.1061 -17.1061 -17.1061 -17.1061 -17.1061 -17.1061 -17.1061 -17.1061 -16.8071 -16.8071 -16.8071 -16.8071 -16.7905 -16.7905 -16.7905 -16.7905 -16.7841 -16.7841 -16.7841 -16.7841 -16.7673 -16.7673 -16.7673 -16.7673 -16.7529 -16.7529 -16.7529 -16.7529 -16.7412 -16.7412 -16.7412 -16.7412 -16.6073 -16.6073 -16.6073 -16.6073 -16.6056 -16.6056 -16.6056 -16.6056 -16.5883 -16.5883 -16.5883 -16.5883 -16.5882 -16.5882 -16.5881 -16.5881 -6.1995 -6.1995 -6.1995 -6.1995 -6.1956 -6.1956 -6.1956 -6.1956 -6.1929 -6.1929 -6.1929 -6.1929 -6.1762 -6.1762 -6.1762 -6.1762 -6.1752 -6.1752 -6.1752 -6.1752 -6.1704 -6.1704 -6.1704 -6.1704 -3.6921 -3.6921 -3.6921 -3.6921 -3.6886 -3.6886 -3.6886 -3.6886 -3.6852 -3.6852 -3.6852 -3.6852 -3.6657 -3.6657 -3.6657 -3.6657 -3.6540 -3.6540 -3.6540 -3.6540 -3.6483 -3.6483 -3.6483 -3.6483 -3.6006 -3.6006 -3.6006 -3.6006 -3.5984 -3.5984 -3.5984 -3.5984 -3.5953 -3.5953 -3.5953 -3.5953 2.7760 2.7760 2.7760 2.7760 2.7767 2.7767 2.7767 2.7767 2.9654 2.9654 2.9654 2.9654 7.8378 7.8378 7.8378 7.8378 8.1173 8.1173 8.1173 8.1173 8.1283 8.1283 8.1283 8.1283 9.6830 9.6830 9.6830 9.6830 9.7409 9.7409 9.7409 9.7409 9.9881 9.9881 9.9881 9.9881 10.6301 10.6301 10.6301 10.6301 10.6990 10.6990 10.6990 10.6990 10.9947 10.9947 10.9947 10.9947 11.3682 11.3682 11.3682 11.3682 11.9431 11.9431 11.9431 11.9431 11.9506 11.9506 11.9506 11.9506 12.2309 12.2309 12.2309 12.2309 12.5589 12.5589 12.5590 12.5590 12.5615 12.5615 12.5615 12.5615 12.7394 12.7394 12.7394 12.7394 13.0622 13.0622 13.0622 13.0622 13.2920 13.2920 13.2920 13.2920 13.3114 13.3114 13.3116 13.3116 13.3267 13.3267 13.3268 13.3268 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.3437 ( 15858 PWs) bands (ev): -38.3272 -38.3272 -38.3216 -38.3216 -38.3204 -38.3204 -38.3204 -38.3204 -38.3176 -38.3176 -38.3176 -38.3176 -38.1224 -38.1224 -38.1224 -38.1224 -38.0939 -38.0939 -38.0939 -38.0939 -17.2942 -17.2942 -17.2927 -17.2927 -17.2854 -17.2854 -17.2826 -17.2826 -17.2824 -17.2824 -17.2594 -17.2594 -17.1433 -17.1433 -17.1433 -17.1433 -17.0854 -17.0854 -17.0854 -17.0854 -16.8139 -16.8139 -16.7991 -16.7991 -16.7896 -16.7896 -16.7894 -16.7894 -16.7887 -16.7887 -16.7828 -16.7828 -16.7801 -16.7801 -16.7615 -16.7615 -16.7562 -16.7562 -16.7428 -16.7428 -16.7425 -16.7425 -16.7393 -16.7393 -16.6642 -16.6642 -16.6629 -16.6629 -16.6215 -16.6215 -16.6200 -16.6200 -16.5921 -16.5921 -16.5913 -16.5913 -16.4942 -16.4942 -16.4941 -16.4941 -6.2017 -6.2017 -6.1980 -6.1980 -6.1973 -6.1973 -6.1934 -6.1934 -6.1915 -6.1915 -6.1875 -6.1875 -6.1858 -6.1858 -6.1824 -6.1824 -6.1799 -6.1799 -6.1695 -6.1695 -6.1676 -6.1676 -6.1627 -6.1627 -3.6953 -3.6953 -3.6908 -3.6908 -3.6895 -3.6895 -3.6811 -3.6811 -3.6807 -3.6807 -3.6703 -3.6703 -3.6622 -3.6622 -3.6612 -3.6612 -3.6571 -3.6571 -3.6535 -3.6535 -3.6495 -3.6495 -3.6455 -3.6455 -3.6208 -3.6208 -3.6183 -3.6183 -3.6140 -3.6140 -3.5915 -3.5915 -3.5909 -3.5909 -3.5863 -3.5863 2.2167 2.2167 2.2181 2.2181 2.5870 2.5870 3.3283 3.3283 3.4513 3.4513 3.4518 3.4518 7.6607 7.6607 7.8110 7.8110 7.8738 7.8738 8.3051 8.3051 8.3292 8.3292 8.7753 8.7753 9.3408 9.3408 9.5186 9.5186 9.7497 9.7497 9.9784 9.9784 10.0215 10.0215 10.0631 10.0631 10.2474 10.2474 10.3220 10.3220 10.3242 10.3242 10.7074 10.7074 10.7701 10.7701 11.0416 11.0416 11.1409 11.1409 11.4138 11.4138 11.6753 11.6753 11.6932 11.6932 11.9790 11.9790 12.0879 12.0879 12.1063 12.1063 12.1882 12.1882 12.3566 12.3566 12.3602 12.3602 12.5452 12.5452 12.5964 12.5964 12.6265 12.6265 12.8681 12.8681 13.1775 13.1775 13.1789 13.1789 13.2612 13.2612 13.2737 13.2737 13.2781 13.2781 13.3301 13.3301 13.4442 13.4442 13.6117 13.6117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4334 0.4334 0.1702 0.1702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.6716 ev ! total energy = -1789.53344638 Ry Harris-Foulkes estimate = -1789.53344638 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -553.99723398 Ry hartree contribution = 368.47651555 Ry xc contribution = -369.50351177 Ry ewald contribution = -1234.50873433 Ry smearing contrib. (-TS) = -0.00048185 Ry convergence has been achieved in 18 iterations Writing output data file Sc5Pb3.save init_run : 6.78s CPU 7.13s WALL ( 1 calls) electrons : 437.95s CPU 444.05s WALL ( 1 calls) Called by init_run: wfcinit : 6.05s CPU 6.29s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 389.33s CPU 391.80s WALL ( 19 calls) sum_band : 43.35s CPU 45.24s WALL ( 19 calls) v_of_rho : 0.42s CPU 0.41s WALL ( 19 calls) v_h : 0.06s CPU 0.04s WALL ( 19 calls) v_xc : 0.36s CPU 0.38s WALL ( 19 calls) newd : 4.57s CPU 6.32s WALL ( 19 calls) mix_rho : 0.28s CPU 0.27s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.38s WALL ( 390 calls) cegterg : 379.90s CPU 382.26s WALL ( 190 calls) Called by sum_band: sum_band:bec : 4.36s CPU 4.31s WALL ( 190 calls) addusdens : 2.17s CPU 3.72s WALL ( 19 calls) Called by *egterg: h_psi : 177.85s CPU 179.64s WALL ( 1222 calls) s_psi : 27.94s CPU 27.91s WALL ( 1222 calls) g_psi : 0.22s CPU 0.22s WALL ( 1022 calls) cdiaghg : 138.86s CPU 139.32s WALL ( 1202 calls) cegterg:over : 15.83s CPU 15.84s WALL ( 1022 calls) cegterg:upda : 11.30s CPU 11.29s WALL ( 1022 calls) cegterg:last : 4.90s CPU 4.90s WALL ( 203 calls) cdiaghg:chol : 6.79s CPU 6.81s WALL ( 1202 calls) cdiaghg:inve : 5.67s CPU 5.73s WALL ( 1202 calls) cdiaghg:para : 11.23s CPU 11.33s WALL ( 2404 calls) Called by h_psi: h_psi:vloc : 140.39s CPU 142.23s WALL ( 1222 calls) h_psi:vnl : 36.90s CPU 36.95s WALL ( 1222 calls) add_vuspsi : 19.56s CPU 19.48s WALL ( 1222 calls) General routines calbec : 23.52s CPU 23.70s WALL ( 1412 calls) fft : 1.02s CPU 1.01s WALL ( 583 calls) ffts : 0.09s CPU 0.10s WALL ( 152 calls) fftw : 158.31s CPU 160.13s WALL ( 572800 calls) interpolate : 0.38s CPU 0.39s WALL ( 152 calls) Parallel routines fft_scatter : 98.06s CPU 99.80s WALL ( 573535 calls) PWSCF : 7m34.70s CPU 7m44.38s WALL This run was terminated on: 8:41:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=