Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 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 band group 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 61 31 8 4189 1504 220 Max 62 32 9 4200 1528 229 Sum 4449 2255 633 302033 109163 16119 bravais-lattice index = 14 lattice parameter (alat) = 10.8965 a.u. unit-cell volume = 2219.4317 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 10.896538 celldm(2)= 1.171309 celldm(3)= 1.464552 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 1.171309 0.000000 ) a(3) = ( 0.000000 0.000000 1.464552 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.853746 -0.000000 ) b(3) = ( 0.000000 0.000000 0.682803 ) PseudoPot. # 1 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7322760 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7322760 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2276009), wk = 0.0416667 k( 3) = ( 0.0000000 0.2134365 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2134365 0.2276009), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4268730 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4268730 0.2276009), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2276009), wk = 0.0833333 k( 9) = ( 0.2500000 0.2134365 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2134365 0.2276009), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4268730 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4268730 0.2276009), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2276009), wk = 0.0416667 k( 15) = ( -0.5000000 0.2134365 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2134365 0.2276009), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4268730 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4268730 0.2276009), wk = 0.0416667 k( 19) = ( -0.2500000 0.2134365 0.0000000), wk = 0.0416667 k( 20) = ( -0.2500000 0.2134365 -0.2276009), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 20) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 302033 G-vectors FFT dimensions: ( 72, 81, 108) Smooth grid: 109163 G-vectors FFT dimensions: ( 50, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 396, 182) NL pseudopotentials 1.64 Mb ( 198, 544) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4198) G-vector shells 0.02 Mb ( 2130) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 396, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.02 Mb ( 544, 2, 182) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 151.96861, renormalised to 152.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 6.5 total cpu time spent up to now is 78.7 secs total energy = -1231.02218367 Ry Harris-Foulkes estimate = -1231.49392439 Ry estimated scf accuracy < 0.67665397 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 9.2 total cpu time spent up to now is 137.5 secs total energy = -1230.69632686 Ry Harris-Foulkes estimate = -1231.69575829 Ry estimated scf accuracy < 2.85846296 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 9.3 total cpu time spent up to now is 199.3 secs total energy = -1231.23221123 Ry Harris-Foulkes estimate = -1231.44353095 Ry estimated scf accuracy < 0.74575516 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 220.3 secs total energy = -1231.21314565 Ry Harris-Foulkes estimate = -1231.27307047 Ry estimated scf accuracy < 0.21641838 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 7.7 total cpu time spent up to now is 270.2 secs total energy = -1231.30875580 Ry Harris-Foulkes estimate = -1231.34925384 Ry estimated scf accuracy < 0.20708820 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 291.6 secs total energy = -1231.29992371 Ry Harris-Foulkes estimate = -1231.31474965 Ry estimated scf accuracy < 0.07905691 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 5.8 total cpu time spent up to now is 323.1 secs total energy = -1231.31404430 Ry Harris-Foulkes estimate = -1231.31588023 Ry estimated scf accuracy < 0.00573429 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.77E-06, avg # of iterations = 11.7 total cpu time spent up to now is 376.9 secs total energy = -1231.31827054 Ry Harris-Foulkes estimate = -1231.32132536 Ry estimated scf accuracy < 0.02071419 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.77E-06, avg # of iterations = 6.5 total cpu time spent up to now is 404.8 secs total energy = -1231.31697972 Ry Harris-Foulkes estimate = -1231.31875800 Ry estimated scf accuracy < 0.00950807 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.77E-06, avg # of iterations = 8.9 total cpu time spent up to now is 452.0 secs total energy = -1231.31814545 Ry Harris-Foulkes estimate = -1231.31835599 Ry estimated scf accuracy < 0.00085225 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-07, avg # of iterations = 6.6 total cpu time spent up to now is 493.2 secs total energy = -1231.31831635 Ry Harris-Foulkes estimate = -1231.31843396 Ry estimated scf accuracy < 0.00068320 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 1.4 total cpu time spent up to now is 514.9 secs total energy = -1231.31828216 Ry Harris-Foulkes estimate = -1231.31833854 Ry estimated scf accuracy < 0.00027341 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 5.5 total cpu time spent up to now is 549.2 secs total energy = -1231.31832723 Ry Harris-Foulkes estimate = -1231.31832688 Ry estimated scf accuracy < 0.00000992 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 7.0 total cpu time spent up to now is 594.4 secs total energy = -1231.31833192 Ry Harris-Foulkes estimate = -1231.31833435 Ry estimated scf accuracy < 0.00001076 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 1.1 total cpu time spent up to now is 616.3 secs total energy = -1231.31833201 Ry Harris-Foulkes estimate = -1231.31833253 Ry estimated scf accuracy < 0.00000278 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 6.3 total cpu time spent up to now is 654.1 secs total energy = -1231.31833305 Ry Harris-Foulkes estimate = -1231.31833330 Ry estimated scf accuracy < 0.00000097 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 679.1 secs total energy = -1231.31833306 Ry Harris-Foulkes estimate = -1231.31833314 Ry estimated scf accuracy < 0.00000033 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 6.0 total cpu time spent up to now is 717.1 secs total energy = -1231.31833317 Ry Harris-Foulkes estimate = -1231.31833318 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 5.2 total cpu time spent up to now is 754.5 secs total energy = -1231.31833318 Ry Harris-Foulkes estimate = -1231.31833319 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 1.1 total cpu time spent up to now is 777.1 secs total energy = -1231.31833318 Ry Harris-Foulkes estimate = -1231.31833318 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 5.3 total cpu time spent up to now is 808.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13613 PWs) bands (ev): -39.1861 -39.1861 -39.1805 -39.1805 -39.1768 -39.1768 -39.1763 -39.1763 -38.9051 -38.9051 -38.9038 -38.9038 -38.8962 -38.8962 -38.8919 -38.8919 -38.8501 -38.8501 -38.8495 -38.8495 -38.8460 -38.8460 -38.8456 -38.8456 -18.2073 -18.2073 -18.1930 -18.1930 -18.1813 -18.1813 -18.1674 -18.1674 -18.0236 -18.0236 -18.0026 -18.0026 -18.0000 -18.0000 -17.9882 -17.9882 -17.9709 -17.9709 -17.8986 -17.8986 -17.8855 -17.8855 -17.8432 -17.8432 -17.7039 -17.7039 -17.6977 -17.6977 -17.6853 -17.6853 -17.6815 -17.6815 -17.6470 -17.6470 -17.6400 -17.6400 -17.6306 -17.6306 -17.6291 -17.6291 -17.5047 -17.5047 -17.4966 -17.4966 -17.4862 -17.4862 -17.4723 -17.4723 -17.4340 -17.4340 -17.4142 -17.4142 -17.4129 -17.4129 -17.3978 -17.3978 -17.3761 -17.3761 -17.3733 -17.3733 -17.3472 -17.3472 -17.3168 -17.3168 -17.2137 -17.2137 -17.2027 -17.2027 -17.1918 -17.1918 -17.1860 -17.1860 -0.7240 -0.7240 -0.1542 -0.1542 0.1174 0.1174 0.5352 0.5352 5.4162 5.4162 5.6371 5.6371 5.8101 5.8101 6.3906 6.3906 6.4816 6.4816 6.4986 6.4986 7.0718 7.0718 7.2249 7.2249 7.3521 7.3521 7.5338 7.5338 7.6614 7.6614 8.4494 8.4494 8.5010 8.5010 9.1355 9.1355 9.1759 9.1759 9.1871 9.1871 9.2747 9.2747 9.3967 9.3967 9.6027 9.6027 9.8413 9.8413 9.9564 9.9564 10.0068 10.0068 10.2317 10.2317 10.3221 10.3221 10.3605 10.3605 10.3658 10.3658 10.8524 10.8524 10.8528 10.8528 10.8734 10.8734 10.8751 10.8751 10.8929 10.8929 10.9996 10.9996 11.3389 11.3390 11.5089 11.5089 11.6811 11.6811 11.7088 11.7088 11.7624 11.7624 11.7791 11.7791 11.9399 11.9399 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 0.9993 0.9993 0.6516 0.6516 0.1002 0.1002 0.0700 0.0700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2276 ( 13686 PWs) bands (ev): -39.1847 -39.1847 -39.1819 -39.1819 -39.1767 -39.1767 -39.1764 -39.1764 -38.9050 -38.9050 -38.9042 -38.9042 -38.8952 -38.8952 -38.8931 -38.8931 -38.8490 -38.8490 -38.8484 -38.8484 -38.8469 -38.8469 -38.8465 -38.8465 -18.2018 -18.2018 -18.1888 -18.1888 -18.1876 -18.1876 -18.1749 -18.1749 -18.0155 -18.0155 -18.0050 -18.0050 -17.9943 -17.9943 -17.9872 -17.9872 -17.9619 -17.9619 -17.9259 -17.9259 -17.8737 -17.8737 -17.8531 -17.8531 -17.7010 -17.7010 -17.6906 -17.6906 -17.6844 -17.6844 -17.6782 -17.6782 -17.6544 -17.6544 -17.6426 -17.6426 -17.6338 -17.6338 -17.6265 -17.6265 -17.5003 -17.5003 -17.4949 -17.4949 -17.4855 -17.4855 -17.4783 -17.4783 -17.4327 -17.4327 -17.4232 -17.4232 -17.3945 -17.3945 -17.3829 -17.3829 -17.3789 -17.3789 -17.3704 -17.3704 -17.3520 -17.3520 -17.3341 -17.3341 -17.2110 -17.2110 -17.2056 -17.2056 -17.1908 -17.1908 -17.1880 -17.1880 -0.5952 -0.5952 -0.3120 -0.3120 0.2148 0.2148 0.4230 0.4230 5.6571 5.6571 5.7252 5.7252 5.7521 5.7521 6.5047 6.5047 6.6105 6.6105 6.6395 6.6395 6.8535 6.8535 7.0366 7.0366 7.0662 7.0662 7.4533 7.4533 7.7527 7.7527 8.2018 8.2018 8.5278 8.5278 8.7287 8.7287 9.2801 9.2801 9.3573 9.3573 9.4033 9.4033 9.6129 9.6129 9.6189 9.6189 9.6205 9.6205 10.1665 10.1665 10.2054 10.2054 10.2283 10.2283 10.3284 10.3284 10.3553 10.3553 10.3750 10.3750 10.6534 10.6534 10.6758 10.6758 10.7192 10.7192 10.7240 10.7240 11.0391 11.0391 11.2036 11.2036 11.4096 11.4096 11.4632 11.4632 11.5880 11.5880 11.5965 11.5965 11.8047 11.8049 11.8088 11.8088 12.0258 12.0260 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 0.9999 0.9999 0.9995 0.9995 0.5400 0.5400 0.1405 0.1405 0.0369 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134-0.0000 ( 13623 PWs) bands (ev): -39.1848 -39.1848 -39.1799 -39.1799 -39.1782 -39.1782 -39.1768 -39.1768 -38.9033 -38.9033 -38.9028 -38.9028 -38.8975 -38.8975 -38.8940 -38.8940 -38.8499 -38.8499 -38.8494 -38.8494 -38.8459 -38.8459 -38.8456 -38.8456 -18.2018 -18.2018 -18.1910 -18.1910 -18.1832 -18.1832 -18.1730 -18.1730 -18.0194 -18.0194 -18.0086 -18.0086 -17.9947 -17.9947 -17.9913 -17.9913 -17.9631 -17.9631 -17.9029 -17.9029 -17.8855 -17.8855 -17.8475 -17.8475 -17.7016 -17.7016 -17.6952 -17.6952 -17.6926 -17.6926 -17.6655 -17.6655 -17.6513 -17.6513 -17.6402 -17.6402 -17.6350 -17.6350 -17.6276 -17.6276 -17.5087 -17.5087 -17.5027 -17.5027 -17.4854 -17.4854 -17.4765 -17.4765 -17.4280 -17.4280 -17.4193 -17.4193 -17.4076 -17.4076 -17.3865 -17.3865 -17.3739 -17.3739 -17.3691 -17.3691 -17.3483 -17.3483 -17.3295 -17.3295 -17.2105 -17.2105 -17.2016 -17.2016 -17.1945 -17.1945 -17.1904 -17.1904 -0.6162 -0.6162 -0.0675 -0.0675 -0.0253 -0.0253 0.4164 0.4164 5.5637 5.5637 5.8525 5.8525 6.0546 6.0546 6.3165 6.3165 6.3631 6.3631 6.5552 6.5552 7.0103 7.0103 7.1386 7.1386 7.4528 7.4528 7.5606 7.5606 7.6562 7.6562 7.8732 7.8732 8.6914 8.6914 8.7067 8.7067 9.2364 9.2364 9.3061 9.3061 9.3116 9.3116 9.4718 9.4718 9.6665 9.6665 9.6724 9.6724 9.7651 9.7651 9.8605 9.8605 10.1703 10.1703 10.2407 10.2407 10.2780 10.2780 10.4851 10.4851 10.6027 10.6027 10.7956 10.7956 10.8206 10.8206 10.8815 10.8815 11.0884 11.0884 11.1591 11.1591 11.2777 11.2777 11.4451 11.4451 11.6021 11.6021 11.7506 11.7506 11.8713 11.8713 11.9797 11.9802 12.0721 12.0742 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 0.9987 0.9987 0.9795 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2134 0.2276 ( 13671 PWs) bands (ev): -39.1835 -39.1835 -39.1811 -39.1811 -39.1779 -39.1779 -39.1772 -39.1772 -38.9033 -38.9033 -38.9031 -38.9031 -38.8967 -38.8967 -38.8950 -38.8950 -38.8488 -38.8488 -38.8484 -38.8484 -38.8468 -38.8468 -38.8465 -38.8465 -18.1983 -18.1983 -18.1899 -18.1899 -18.1865 -18.1865 -18.1786 -18.1786 -18.0152 -18.0152 -18.0048 -18.0048 -17.9937 -17.9937 -17.9884 -17.9884 -17.9528 -17.9528 -17.9138 -17.9138 -17.8889 -17.8889 -17.8617 -17.8617 -17.6947 -17.6947 -17.6885 -17.6885 -17.6806 -17.6806 -17.6720 -17.6720 -17.6534 -17.6534 -17.6465 -17.6465 -17.6381 -17.6381 -17.6307 -17.6307 -17.5019 -17.5019 -17.4993 -17.4993 -17.4872 -17.4872 -17.4840 -17.4840 -17.4242 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.4506 0.4506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4269 0.0000 ( 13686 PWs) bands (ev): -39.1815 -39.1815 -39.1815 -39.1815 -39.1784 -39.1784 -39.1783 -39.1783 -38.9003 -38.9003 -38.9003 -38.9003 -38.8987 -38.8987 -38.8987 -38.8987 -38.8495 -38.8495 -38.8495 -38.8495 -38.8457 -38.8457 -38.8457 -38.8457 -18.1897 -18.1897 -18.1897 -18.1897 -18.1849 -18.1849 -18.1849 -18.1849 -18.0146 -18.0146 -18.0145 -18.0145 -17.9919 -17.9919 -17.9919 -17.9919 -17.9377 -17.9377 -17.9377 -17.9377 -17.8624 -17.8624 -17.8624 -17.8624 -17.7009 -17.7009 -17.7009 -17.7009 -17.6743 -17.6743 -17.6743 -17.6743 -17.6435 -17.6435 -17.6435 -17.6435 -17.6329 -17.6329 -17.6329 -17.6329 -17.5108 -17.5108 -17.5108 -17.5108 -17.4826 -17.4826 -17.4826 -17.4826 -17.4253 -17.4253 -17.4252 -17.4252 -17.3814 -17.3814 -17.3814 -17.3814 -17.3701 -17.3701 -17.3701 -17.3701 -17.3496 -17.3496 -17.3496 -17.3496 -17.2023 -17.2023 -17.2023 -17.2023 -17.1978 -17.1978 -17.1978 -17.1978 -0.3377 -0.3377 -0.3377 -0.3377 0.1589 0.1589 0.1589 0.1589 5.9328 5.9328 5.9328 5.9328 6.2176 6.2176 6.2176 6.2176 6.5627 6.5627 6.5627 6.5627 6.8732 6.8732 6.8732 6.8732 7.5931 7.5931 7.5931 7.5931 7.6201 7.6201 7.6201 7.6201 8.4547 8.4547 8.4547 8.4547 9.3505 9.3505 9.3505 9.3505 9.5119 9.5119 9.5119 9.5119 9.5591 9.5591 9.5591 9.5591 9.5962 9.5962 9.5962 9.5962 10.1204 10.1204 10.1204 10.1204 10.4205 10.4205 10.4205 10.4205 10.6281 10.6281 10.6281 10.6281 10.9726 10.9726 10.9726 10.9726 11.0108 11.0108 11.0108 11.0108 11.3991 11.3991 11.3991 11.3992 11.7368 11.7368 11.7368 11.7368 11.9559 11.9559 11.9560 11.9561 12.2073 12.2074 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 0.0014 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4269 0.2276 ( 13646 PWs) bands (ev): -39.1807 -39.1807 -39.1807 -39.1807 -39.1791 -39.1791 -39.1791 -39.1791 -38.9000 -38.9000 -38.9000 -38.9000 -38.8992 -38.8992 -38.8992 -38.8992 -38.8484 -38.8484 -38.8484 -38.8484 -38.8465 -38.8465 -38.8465 -38.8465 -18.1927 -18.1927 -18.1894 -18.1894 -18.1863 -18.1863 -18.1850 -18.1850 -18.0158 -18.0158 -18.0015 -18.0015 -17.9981 -17.9981 -17.9879 -17.9879 -17.9251 -17.9251 -17.9217 -17.9217 -17.8884 -17.8884 -17.8831 -17.8831 -17.6890 -17.6890 -17.6855 -17.6855 -17.6718 -17.6718 -17.6667 -17.6667 -17.6572 -17.6572 -17.6451 -17.6451 -17.6437 -17.6437 -17.6382 -17.6382 -17.5042 -17.5042 -17.5025 -17.5025 -17.4896 -17.4896 -17.4881 -17.4881 -17.4178 -17.4178 -17.4044 -17.4044 -17.3940 -17.3940 -17.3817 -17.3817 -17.3675 -17.3675 -17.3664 -17.3664 -17.3626 -17.3626 -17.3534 -17.3534 -17.2013 -17.2013 -17.2010 -17.2010 -17.1992 -17.1992 -17.1986 -17.1986 -0.2242 -0.2242 -0.2240 -0.2240 0.0229 0.0229 0.0231 0.0231 6.1832 6.1832 6.1847 6.1847 6.3332 6.3332 6.3371 6.3371 6.5902 6.5902 6.5911 6.5911 6.7811 6.7811 6.7832 6.7832 7.3163 7.3163 7.3171 7.3171 7.3954 7.3954 7.4074 7.4074 8.5857 8.5857 8.5878 8.5878 8.9381 8.9381 8.9387 8.9387 9.5721 9.5721 9.5740 9.5740 9.6786 9.6786 9.6820 9.6820 9.9539 9.9539 9.9577 9.9577 10.0083 10.0083 10.0091 10.0091 10.4734 10.4734 10.4743 10.4743 10.5839 10.5839 10.5840 10.5840 10.9378 10.9378 10.9380 10.9380 10.9750 10.9750 10.9763 10.9763 11.5556 11.5556 11.5563 11.5563 11.8559 11.8559 11.8575 11.8575 12.0408 12.0411 12.0454 12.0457 12.1744 12.1795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13665 PWs) bands (ev): -39.1851 -39.1851 -39.1811 -39.1811 -39.1768 -39.1768 -39.1764 -39.1764 -38.8970 -38.8970 -38.8965 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8.3891 9.1970 9.1970 9.2260 9.2260 9.3552 9.3552 9.4906 9.4906 9.5050 9.5050 9.6720 9.6720 9.7692 9.7692 10.1254 10.1254 10.1339 10.1339 10.1681 10.1681 10.2715 10.2715 10.3325 10.3325 10.4924 10.4924 10.4978 10.4978 10.8029 10.8029 10.9451 10.9451 10.9741 10.9741 11.2598 11.2598 11.2659 11.2659 11.2719 11.2719 11.5748 11.5748 11.5884 11.5884 11.6947 11.6947 11.7054 11.7054 11.7926 11.7926 11.8355 11.8356 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 0.9872 0.9872 0.4656 0.4656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2276 ( 13653 PWs) bands (ev): -39.1840 -39.1840 -39.1820 -39.1820 -39.1768 -39.1768 -39.1766 -39.1766 -38.8971 -38.8971 -38.8968 -38.8968 -38.8881 -38.8881 -38.8860 -38.8860 -38.8582 -38.8582 -38.8567 -38.8567 -38.8541 -38.8541 -38.8520 -38.8520 -18.1997 -18.1997 -18.1903 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10.2271 10.3117 10.3117 10.4139 10.4139 10.4321 10.4321 10.7296 10.7296 10.8026 10.8026 10.8988 10.8988 10.9352 10.9352 10.9792 10.9792 11.0160 11.0160 11.3530 11.3530 11.4311 11.4311 11.5109 11.5109 11.5785 11.5785 11.6981 11.6981 11.7173 11.7173 12.0146 12.0149 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 0.9995 0.9995 0.8006 0.8006 0.0022 0.0022 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2134-0.0000 ( 13662 PWs) bands (ev): -39.1839 -39.1839 -39.1806 -39.1806 -39.1779 -39.1779 -39.1770 -39.1770 -38.8956 -38.8956 -38.8953 -38.8953 -38.8904 -38.8904 -38.8867 -38.8867 -38.8584 -38.8584 -38.8557 -38.8557 -38.8553 -38.8553 -38.8517 -38.8517 -18.1993 -18.1993 -18.1896 -18.1896 -18.1861 -18.1861 -18.1760 -18.1760 -18.0034 -18.0034 -17.9965 -17.9965 -17.9779 -17.9779 -17.9754 -17.9754 -17.9450 -17.9450 -17.9105 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11.0896 11.3750 11.3750 11.4334 11.4334 11.6228 11.6228 11.7625 11.7625 11.7926 11.7935 11.8640 11.8641 11.9140 11.9680 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 0.9999 0.9999 0.9910 0.9910 0.5844 0.5844 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2134 0.2276 ( 13657 PWs) bands (ev): -39.1830 -39.1830 -39.1812 -39.1812 -39.1779 -39.1779 -39.1773 -39.1773 -38.8957 -38.8957 -38.8956 -38.8956 -38.8896 -38.8896 -38.8878 -38.8878 -38.8574 -38.8574 -38.8559 -38.8559 -38.8545 -38.8545 -38.8526 -38.8526 -18.1970 -18.1970 -18.1902 -18.1902 -18.1870 -18.1870 -18.1807 -18.1807 -17.9960 -17.9960 -17.9871 -17.9871 -17.9819 -17.9819 -17.9673 -17.9673 -17.9455 -17.9455 -17.9180 -17.9180 -17.8991 -17.8991 -17.8714 -17.8714 -17.6932 -17.6932 -17.6880 -17.6880 -17.6790 -17.6790 -17.6739 -17.6739 -17.6544 -17.6544 -17.6443 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9253 0.9253 0.0145 0.0145 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4269 0.0000 ( 13644 PWs) bands (ev): -39.1813 -39.1813 -39.1812 -39.1812 -39.1784 -39.1784 -39.1784 -39.1784 -38.8932 -38.8932 -38.8932 -38.8932 -38.8911 -38.8911 -38.8911 -38.8911 -38.8569 -38.8569 -38.8568 -38.8568 -38.8534 -38.8534 -38.8534 -38.8534 -18.1899 -18.1899 -18.1899 -18.1899 -18.1855 -18.1855 -18.1855 -18.1855 -17.9970 -17.9970 -17.9970 -17.9970 -17.9762 -17.9762 -17.9762 -17.9762 -17.9333 -17.9333 -17.9333 -17.9333 -17.8741 -17.8741 -17.8741 -17.8741 -17.6992 -17.6992 -17.6991 -17.6991 -17.6735 -17.6735 -17.6735 -17.6735 -17.6463 -17.6463 -17.6462 -17.6462 -17.6313 -17.6313 -17.6313 -17.6313 -17.4928 -17.4928 -17.4928 -17.4928 -17.4654 -17.4654 -17.4654 -17.4654 -17.4251 -17.4251 -17.4251 -17.4251 -17.3888 -17.3888 -17.3888 -17.3888 -17.3654 -17.3654 -17.3654 -17.3654 -17.3380 -17.3380 -17.3380 -17.3380 -17.2469 -17.2469 -17.2469 -17.2469 -17.2279 -17.2279 -17.2279 -17.2279 -0.2511 -0.2511 -0.2511 -0.2511 0.1072 0.1072 0.1072 0.1072 5.9696 5.9696 5.9696 5.9696 6.1097 6.1097 6.1097 6.1097 6.3582 6.3582 6.3582 6.3582 7.1547 7.1547 7.1547 7.1547 7.3334 7.3334 7.3334 7.3334 7.6057 7.6057 7.6057 7.6057 8.6193 8.6193 8.6193 8.6193 9.2879 9.2879 9.2879 9.2879 9.3757 9.3757 9.3757 9.3757 9.7834 9.7834 9.7834 9.7834 9.7988 9.7988 9.7988 9.7988 10.2650 10.2650 10.2650 10.2650 10.4127 10.4127 10.4127 10.4127 10.6337 10.6337 10.6337 10.6337 10.9031 10.9031 10.9031 10.9031 10.9243 10.9243 10.9244 10.9244 11.4142 11.4142 11.4142 11.4142 11.6445 11.6445 11.6445 11.6446 11.8178 11.8178 11.8178 11.8178 12.1664 12.1667 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4269 0.2276 ( 13642 PWs) bands (ev): -39.1806 -39.1806 -39.1805 -39.1805 -39.1791 -39.1791 -39.1791 -39.1791 -38.8929 -38.8929 -38.8929 -38.8929 -38.8918 -38.8918 -38.8918 -38.8918 -38.8558 -38.8558 -38.8558 -38.8558 -38.8541 -38.8541 -38.8541 -38.8541 -18.1932 -18.1932 -18.1885 -18.1885 -18.1877 -18.1877 -18.1848 -18.1848 -17.9955 -17.9955 -17.9834 -17.9834 -17.9819 -17.9819 -17.9668 -17.9668 -17.9284 -17.9284 -17.9245 -17.9245 -17.8970 -17.8970 -17.8911 -17.8911 -17.6882 -17.6882 -17.6879 -17.6879 -17.6755 -17.6755 -17.6706 -17.6706 -17.6542 -17.6542 -17.6441 -17.6441 -17.6412 -17.6412 -17.6345 -17.6345 -17.4910 -17.4910 -17.4900 -17.4900 -17.4639 -17.4639 -17.4622 -17.4622 -17.4220 -17.4220 -17.4117 -17.4117 -17.4006 -17.4006 -17.3886 -17.3886 -17.3635 -17.3635 -17.3620 -17.3620 -17.3461 -17.3461 -17.3425 -17.3425 -17.2467 -17.2467 -17.2460 -17.2460 -17.2303 -17.2303 -17.2274 -17.2274 -0.1659 -0.1659 -0.1658 -0.1658 0.0130 0.0130 0.0132 0.0132 5.9418 5.9418 5.9434 5.9434 6.1426 6.1426 6.1447 6.1447 6.5209 6.5209 6.5218 6.5218 6.8995 6.8995 6.9009 6.9009 7.4285 7.4285 7.4323 7.4323 7.6044 7.6044 7.6078 7.6078 8.6982 8.6982 8.6987 8.6987 9.0308 9.0308 9.0308 9.0308 9.4804 9.4804 9.4817 9.4817 9.6591 9.6591 9.6609 9.6609 10.0530 10.0530 10.0565 10.0565 10.1343 10.1343 10.1350 10.1350 10.5066 10.5066 10.5071 10.5071 10.5180 10.5180 10.5187 10.5187 10.8428 10.8428 10.8445 10.8445 10.9998 10.9998 11.0012 11.0012 11.5149 11.5149 11.5164 11.5164 11.5852 11.5852 11.5877 11.5877 11.8977 11.8978 11.8995 11.8996 12.0607 12.0610 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 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PWs) bands (ev): -39.1829 -39.1829 -39.1829 -39.1829 -39.1767 -39.1767 -39.1767 -39.1767 -38.8784 -38.8784 -38.8784 -38.8784 -38.8770 -38.8770 -38.8770 -38.8770 -38.8719 -38.8719 -38.8719 -38.8719 -38.8676 -38.8676 -38.8676 -38.8676 -18.1946 -18.1946 -18.1946 -18.1946 -18.1821 -18.1821 -18.1821 -18.1821 -17.9909 -17.9909 -17.9909 -17.9909 -17.9522 -17.9522 -17.9522 -17.9522 -17.9278 -17.9278 -17.9278 -17.9278 -17.8849 -17.8849 -17.8849 -17.8849 -17.6949 -17.6949 -17.6949 -17.6949 -17.6749 -17.6749 -17.6749 -17.6749 -17.6502 -17.6502 -17.6501 -17.6501 -17.6328 -17.6328 -17.6328 -17.6328 -17.4717 -17.4717 -17.4717 -17.4717 -17.4499 -17.4499 -17.4499 -17.4499 -17.4170 -17.4170 -17.4170 -17.4170 -17.3742 -17.3742 -17.3742 -17.3742 -17.3474 -17.3474 -17.3474 -17.3474 -17.3316 -17.3316 -17.3316 -17.3316 -17.2998 -17.2998 -17.2998 -17.2998 -17.2837 -17.2837 -17.2837 -17.2837 -0.3376 -0.3376 -0.3376 -0.3376 0.2635 0.2635 0.2635 0.2635 5.7367 5.7367 5.7367 5.7367 6.1246 6.1246 6.1246 6.1246 6.2032 6.2032 6.2032 6.2032 7.0153 7.0153 7.0153 7.0153 7.1515 7.1515 7.1515 7.1515 7.9440 7.9440 7.9440 7.9440 8.7384 8.7384 8.7384 8.7384 9.3662 9.3662 9.3662 9.3662 9.6425 9.6425 9.6425 9.6425 9.8579 9.8579 9.8579 9.8579 9.9088 9.9088 9.9088 9.9088 10.4173 10.4173 10.4173 10.4173 10.6089 10.6089 10.6089 10.6089 10.7593 10.7593 10.7593 10.7593 11.0561 11.0561 11.0561 11.0561 11.0955 11.0955 11.0955 11.0955 11.2827 11.2827 11.2827 11.2827 11.5581 11.5582 11.5583 11.5585 11.6879 11.6879 11.6880 11.6881 11.7368 11.7368 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 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9.2602 9.2620 9.2620 9.6994 9.6994 9.7000 9.7000 9.7693 9.7693 9.7696 9.7696 9.9198 9.9198 9.9232 9.9232 10.3079 10.3079 10.3089 10.3089 10.6058 10.6058 10.6083 10.6083 10.8003 10.8003 10.8014 10.8014 10.9601 10.9601 10.9651 10.9651 11.0757 11.0757 11.0783 11.0783 11.2043 11.2043 11.2048 11.2048 11.4273 11.4273 11.4286 11.4286 11.6596 11.6596 11.6610 11.6611 11.9153 11.9181 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 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10.6540 10.6540 10.6949 10.6949 10.6949 10.6949 10.9997 10.9997 10.9997 10.9997 11.0271 11.0271 11.0271 11.0271 11.0716 11.0716 11.0716 11.0716 11.5801 11.5801 11.5801 11.5801 11.6966 11.6966 11.6966 11.6966 12.1137 12.1139 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 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11.6934 11.6951 11.6951 11.7665 11.7666 11.7676 11.7676 11.9862 11.9873 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4269 0.2276 ( 13600 PWs) bands (ev): -39.1804 -39.1804 -39.1803 -39.1803 -39.1791 -39.1791 -39.1791 -39.1791 -38.8791 -38.8791 -38.8791 -38.8791 -38.8773 -38.8773 -38.8773 -38.8773 -38.8696 -38.8696 -38.8696 -38.8696 -38.8690 -38.8690 -38.8690 -38.8690 -18.1918 -18.1918 -18.1918 -18.1918 -18.1857 -18.1857 -18.1857 -18.1857 -17.9683 -17.9683 -17.9683 -17.9683 -17.9470 -17.9470 -17.9470 -17.9470 -17.9294 -17.9294 -17.9294 -17.9294 -17.9133 -17.9133 -17.9133 -17.9133 -17.6881 -17.6881 -17.6881 -17.6881 -17.6763 -17.6763 -17.6763 -17.6763 -17.6460 -17.6460 -17.6460 -17.6460 -17.6356 -17.6356 -17.6356 -17.6356 -17.4677 -17.4677 -17.4677 -17.4677 -17.4386 -17.4386 -17.4386 -17.4386 -17.4221 -17.4221 -17.4221 -17.4221 -17.3941 -17.3941 -17.3941 -17.3941 -17.3478 -17.3478 -17.3478 -17.3478 -17.3187 -17.3187 -17.3187 -17.3187 -17.3040 -17.3040 -17.3040 -17.3040 -17.2860 -17.2860 -17.2860 -17.2860 -0.0702 -0.0702 -0.0702 -0.0702 -0.0334 -0.0334 -0.0334 -0.0334 5.7763 5.7763 5.7763 5.7763 5.9171 5.9171 5.9171 5.9171 6.6284 6.6284 6.6285 6.6285 6.8886 6.8886 6.8886 6.8886 7.5607 7.5607 7.5607 7.5607 7.6556 7.6556 7.6556 7.6556 8.9471 8.9471 8.9471 8.9471 9.1368 9.1368 9.1368 9.1368 9.4163 9.4163 9.4163 9.4163 9.5629 9.5629 9.5629 9.5629 10.1144 10.1144 10.1144 10.1144 10.1962 10.1962 10.1962 10.1962 10.4910 10.4910 10.4910 10.4910 10.5074 10.5074 10.5074 10.5074 10.9012 10.9012 10.9012 10.9012 10.9251 10.9251 10.9251 10.9251 11.3136 11.3136 11.3136 11.3136 11.5864 11.5864 11.5864 11.5865 11.8147 11.8147 11.8147 11.8147 11.9835 11.9836 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2134 0.0000 ( 13662 PWs) bands (ev): -39.1839 -39.1839 -39.1806 -39.1806 -39.1779 -39.1779 -39.1770 -39.1770 -38.8956 -38.8956 -38.8953 -38.8953 -38.8904 -38.8904 -38.8867 -38.8867 -38.8584 -38.8584 -38.8557 -38.8557 -38.8553 -38.8553 -38.8517 -38.8517 -18.1993 -18.1993 -18.1896 -18.1896 -18.1861 -18.1861 -18.1760 -18.1760 -18.0034 -18.0034 -17.9964 -17.9964 -17.9779 -17.9779 -17.9754 -17.9754 -17.9450 -17.9450 -17.9105 -17.9105 -17.8950 -17.8950 -17.8580 -17.8580 -17.6983 -17.6983 -17.6961 -17.6961 -17.6850 -17.6850 -17.6711 -17.6711 -17.6476 -17.6476 -17.6438 -17.6438 -17.6378 -17.6378 -17.6265 -17.6265 -17.4960 -17.4960 -17.4860 -17.4860 -17.4662 -17.4662 -17.4575 -17.4575 -17.4289 -17.4289 -17.4212 -17.4212 -17.4040 -17.4040 -17.3809 -17.3809 -17.3734 -17.3734 -17.3642 -17.3642 -17.3447 -17.3447 -17.3223 -17.3223 -17.2505 -17.2505 -17.2447 -17.2447 -17.2281 -17.2281 -17.2254 -17.2254 -0.5014 -0.5014 -0.1035 -0.1035 0.0311 0.0311 0.3358 0.3358 5.7471 5.7471 5.7642 5.7642 5.8863 5.8863 6.3786 6.3786 6.4825 6.4825 6.5742 6.5742 6.7590 6.7590 6.9821 6.9821 7.1130 7.1130 7.5263 7.5263 7.7722 7.7722 7.9065 7.9065 8.6661 8.6661 8.8581 8.8581 9.2262 9.2262 9.3900 9.3900 9.4299 9.4299 9.5234 9.5234 9.6725 9.6725 9.6929 9.6929 9.9514 9.9514 10.0433 10.0433 10.1971 10.1971 10.2666 10.2666 10.3260 10.3260 10.3824 10.3824 10.5958 10.5958 10.8099 10.8099 10.8842 10.8842 10.9028 10.9028 11.0363 11.0363 11.0896 11.0896 11.3750 11.3750 11.4334 11.4334 11.6228 11.6228 11.7625 11.7625 11.7933 11.7936 11.8640 11.8640 11.9679 11.9683 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 0.9999 0.9999 0.9910 0.9910 0.5845 0.5845 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2134-0.2276 ( 13657 PWs) bands (ev): -39.1830 -39.1830 -39.1812 -39.1812 -39.1779 -39.1779 -39.1773 -39.1773 -38.8957 -38.8957 -38.8956 -38.8956 -38.8896 -38.8896 -38.8878 -38.8878 -38.8574 -38.8574 -38.8559 -38.8559 -38.8545 -38.8545 -38.8526 -38.8526 -18.1970 -18.1970 -18.1902 -18.1902 -18.1870 -18.1870 -18.1807 -18.1807 -17.9960 -17.9960 -17.9871 -17.9871 -17.9819 -17.9819 -17.9673 -17.9673 -17.9455 -17.9455 -17.9180 -17.9180 -17.8991 -17.8991 -17.8714 -17.8714 -17.6932 -17.6932 -17.6881 -17.6881 -17.6790 -17.6790 -17.6739 -17.6739 -17.6544 -17.6544 -17.6443 -17.6443 -17.6376 -17.6376 -17.6313 -17.6313 -17.4934 -17.4934 -17.4869 -17.4869 -17.4619 -17.4619 -17.4588 -17.4588 -17.4257 -17.4257 -17.4162 -17.4162 -17.3999 -17.3999 -17.3864 -17.3864 -17.3679 -17.3679 -17.3637 -17.3637 -17.3461 -17.3461 -17.3337 -17.3337 -17.2489 -17.2489 -17.2458 -17.2458 -17.2299 -17.2299 -17.2248 -17.2248 -0.4060 -0.4060 -0.2064 -0.2064 0.1022 0.1022 0.2551 0.2551 5.6515 5.6515 5.8245 5.8245 6.0402 6.0402 6.3038 6.3038 6.4456 6.4456 6.6101 6.6101 6.7671 6.7671 7.0281 7.0281 7.2243 7.2243 7.3392 7.3392 7.8102 7.8102 7.9146 7.9146 8.6666 8.6666 8.8316 8.8316 9.0901 9.0901 9.2647 9.2647 9.4941 9.4941 9.5937 9.5937 9.6872 9.6872 9.7644 9.7644 9.9371 9.9371 9.9645 9.9645 10.2139 10.2139 10.2964 10.2964 10.3880 10.3880 10.4370 10.4370 10.6213 10.6213 10.6888 10.6888 10.7106 10.7106 10.9016 10.9016 11.0448 11.0448 11.1323 11.1323 11.3081 11.3081 11.3984 11.3984 11.6773 11.6773 11.7042 11.7042 11.7820 11.7820 11.8917 11.8917 11.9604 11.9604 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 0.9998 0.9998 0.9253 0.9253 0.0145 0.0145 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3306 ev ! total energy = -1231.31833318 Ry Harris-Foulkes estimate = -1231.31833318 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -430.90707551 Ry hartree contribution = 257.85715019 Ry xc contribution = -228.34168254 Ry ewald contribution = -829.92580911 Ry smearing contrib. (-TS) = -0.00091621 Ry convergence has been achieved in 21 iterations Writing output data file Sc3P.save init_run : 19.56s CPU 12.60s WALL ( 1 calls) electrons : 1053.42s CPU 794.13s WALL ( 1 calls) Called by init_run: wfcinit : 17.43s CPU 11.31s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 850.19s CPU 688.05s WALL ( 22 calls) sum_band : 184.47s CPU 95.60s WALL ( 22 calls) v_of_rho : 0.70s CPU 0.36s WALL ( 22 calls) v_h : 0.05s CPU 0.03s WALL ( 22 calls) v_xc : 0.65s CPU 0.34s WALL ( 22 calls) newd : 16.85s CPU 9.22s WALL ( 22 calls) mix_rho : 0.86s CPU 0.43s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.74s CPU 0.92s WALL ( 900 calls) cegterg : 821.06s CPU 672.96s WALL ( 440 calls) Called by sum_band: sum_band:bec : 29.16s CPU 14.82s WALL ( 440 calls) addusdens : 5.12s CPU 3.29s WALL ( 22 calls) Called by *egterg: h_psi : 495.91s CPU 347.00s WALL ( 2858 calls) s_psi : 48.01s CPU 45.97s WALL ( 2858 calls) g_psi : 0.40s CPU 0.37s WALL ( 2398 calls) cdiaghg : 224.08s CPU 224.97s WALL ( 2818 calls) cegterg:over : 25.15s CPU 25.10s WALL ( 2398 calls) cegterg:upda : 18.21s CPU 18.19s WALL ( 2398 calls) cegterg:last : 6.64s CPU 6.62s WALL ( 460 calls) cdiaghg:chol : 9.66s CPU 9.80s WALL ( 2818 calls) cdiaghg:inve : 7.83s CPU 7.98s WALL ( 2818 calls) cdiaghg:para : 17.53s CPU 17.65s WALL ( 5636 calls) Called by h_psi: h_psi:vloc : 413.45s CPU 276.93s WALL ( 2858 calls) h_psi:vnl : 81.77s CPU 69.54s WALL ( 2858 calls) add_vuspsi : 42.42s CPU 36.82s WALL ( 2858 calls) General routines calbec : 67.57s CPU 47.02s WALL ( 3298 calls) fft : 2.44s CPU 1.26s WALL ( 676 calls) ffts : 0.34s CPU 0.19s WALL ( 176 calls) fftw : 510.54s CPU 323.98s WALL ( 1057260 calls) interpolate : 0.74s CPU 0.39s WALL ( 176 calls) Parallel routines fft_scatter : 313.10s CPU 218.90s WALL ( 1058112 calls) PWSCF : 18m 7.53s CPU 13m44.87s WALL This run was terminated on: 6:58:13 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=