Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:38: 5 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 70 35 9 5368 1930 277 Max 71 36 10 5377 1958 286 Sum 5093 2587 715 386795 139927 20365 bravais-lattice index = 14 lattice parameter (alat) = 12.0187 a.u. unit-cell volume = 2842.1225 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 12.018657 celldm(2)= 1.100629 celldm(3)= 1.487421 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 1.100629 0.000000 ) a(3) = ( 0.000000 0.000000 1.487421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.908571 -0.000000 ) b(3) = ( 0.000000 0.000000 0.672304 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 1.00) Sc 11.00 44.95590 Sc( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) ( -0.7437107 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5503145 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7437107 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5503145 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.2241015), wk = 0.0416667 k( 3) = ( 0.0000000 0.2271429 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2271429 0.2241015), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4542857 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4542857 0.2241015), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2241015), wk = 0.0833333 k( 9) = ( 0.2500000 0.2271429 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2271429 0.2241015), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4542857 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4542857 0.2241015), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2241015), wk = 0.0416667 k( 15) = ( -0.5000000 0.2271429 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2271429 0.2241015), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4542857 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4542857 0.2241015), wk = 0.0416667 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 = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 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 Dense grid: 386795 G-vectors FFT dimensions: ( 80, 90, 120) Smooth grid: 139927 G-vectors FFT dimensions: ( 60, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.48 Mb ( 506, 192) NL pseudopotentials 2.63 Mb ( 253, 680) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5373) G-vector shells 0.02 Mb ( 2704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.93 Mb ( 506, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.98 Mb ( 680, 2, 192) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 159.97911, renormalised to 160.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 37.5 secs total energy = -1035.70320337 Ry Harris-Foulkes estimate = -1037.16644646 Ry estimated scf accuracy < 1.99208530 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 6.0 total cpu time spent up to now is 82.3 secs total energy = -1031.51904357 Ry Harris-Foulkes estimate = -1038.93302703 Ry estimated scf accuracy < 33.60270343 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 9.0 total cpu time spent up to now is 135.8 secs total energy = -1036.86672948 Ry Harris-Foulkes estimate = -1037.29070998 Ry estimated scf accuracy < 1.51869470 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 1.2 total cpu time spent up to now is 156.6 secs total energy = -1036.90185223 Ry Harris-Foulkes estimate = -1036.99493250 Ry estimated scf accuracy < 0.55424225 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 11.2 total cpu time spent up to now is 198.2 secs total energy = -1036.89387329 Ry Harris-Foulkes estimate = -1036.95420852 Ry estimated scf accuracy < 0.26997413 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.5 total cpu time spent up to now is 223.6 secs total energy = -1036.88123045 Ry Harris-Foulkes estimate = -1036.90978656 Ry estimated scf accuracy < 0.12914229 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-05, avg # of iterations = 7.6 total cpu time spent up to now is 267.0 secs total energy = -1036.91850103 Ry Harris-Foulkes estimate = -1036.91950170 Ry estimated scf accuracy < 0.00477992 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.99E-06, avg # of iterations = 8.4 total cpu time spent up to now is 303.6 secs total energy = -1036.91807756 Ry Harris-Foulkes estimate = -1036.91913287 Ry estimated scf accuracy < 0.00209547 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 7.9 total cpu time spent up to now is 352.7 secs total energy = -1036.91890328 Ry Harris-Foulkes estimate = -1036.91939463 Ry estimated scf accuracy < 0.00220267 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 372.3 secs total energy = -1036.91867822 Ry Harris-Foulkes estimate = -1036.91896281 Ry estimated scf accuracy < 0.00094854 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-07, avg # of iterations = 6.9 total cpu time spent up to now is 416.0 secs total energy = -1036.91892404 Ry Harris-Foulkes estimate = -1036.91898908 Ry estimated scf accuracy < 0.00026203 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 1.2 total cpu time spent up to now is 435.9 secs total energy = -1036.91889830 Ry Harris-Foulkes estimate = -1036.91893017 Ry estimated scf accuracy < 0.00013162 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-08, avg # of iterations = 4.5 total cpu time spent up to now is 462.5 secs total energy = -1036.91891727 Ry Harris-Foulkes estimate = -1036.91891961 Ry estimated scf accuracy < 0.00001188 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-09, avg # of iterations = 5.9 total cpu time spent up to now is 497.2 secs total energy = -1036.91892625 Ry Harris-Foulkes estimate = -1036.91892683 Ry estimated scf accuracy < 0.00000197 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 4.7 total cpu time spent up to now is 523.6 secs total energy = -1036.91892631 Ry Harris-Foulkes estimate = -1036.91892662 Ry estimated scf accuracy < 0.00000060 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 5.0 total cpu time spent up to now is 557.4 secs total energy = -1036.91892658 Ry Harris-Foulkes estimate = -1036.91892660 Ry estimated scf accuracy < 0.00000021 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 1.1 total cpu time spent up to now is 577.2 secs total energy = -1036.91892653 Ry Harris-Foulkes estimate = -1036.91892658 Ry estimated scf accuracy < 0.00000016 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 603.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17493 PWs) bands (ev): -43.1040 -43.1040 -43.1040 -43.1040 -43.1037 -43.1037 -43.1036 -43.1036 -41.9183 -41.9183 -41.9182 -41.9182 -41.9180 -41.9180 -41.9178 -41.9178 -21.9963 -21.9963 -21.9963 -21.9963 -21.9936 -21.9936 -21.9932 -21.9932 -21.5096 -21.5096 -21.5096 -21.5096 -21.5085 -21.5085 -21.5078 -21.5078 -21.4496 -21.4496 -21.4482 -21.4482 -21.4420 -21.4420 -21.4416 -21.4416 -20.8977 -20.8977 -20.8947 -20.8947 -20.8913 -20.8913 -20.8885 -20.8885 -20.4065 -20.4065 -20.4058 -20.4058 -20.3978 -20.3978 -20.3966 -20.3966 -20.3756 -20.3756 -20.3728 -20.3728 -20.3686 -20.3686 -20.3661 -20.3661 -5.5222 -5.5222 -4.8844 -4.8844 -4.5396 -4.5396 -4.4571 -4.4571 -4.4444 -4.4444 -4.3241 -4.3241 -4.2199 -4.2199 -4.1889 -4.1889 -4.1148 -4.1148 -4.0734 -4.0734 -4.0290 -4.0290 -4.0248 -4.0248 2.6629 2.6629 2.9785 2.9785 3.0774 3.0774 3.3739 3.3739 3.4651 3.4651 3.5682 3.5682 3.6416 3.6416 3.7642 3.7642 3.8356 3.8356 4.0415 4.0415 4.2536 4.2536 4.2674 4.2674 4.4114 4.4114 4.4898 4.4898 4.5171 4.5171 4.6593 4.6593 4.7355 4.7355 4.8403 4.8403 4.9967 4.9967 5.0841 5.0841 5.1714 5.1714 5.3190 5.3190 5.3604 5.3604 5.4359 5.4359 5.4423 5.4423 5.5553 5.5553 5.6420 5.6420 5.6571 5.6571 5.8719 5.8719 5.9285 5.9285 6.1560 6.1560 6.3096 6.3096 6.5768 6.5768 6.8504 6.8504 6.9973 6.9973 7.1380 7.1380 8.7076 8.7076 8.7432 8.7432 8.7901 8.7901 8.7954 8.7954 8.8899 8.8899 8.9250 8.9250 9.0414 9.0414 9.2007 9.2007 9.2254 9.2254 9.2490 9.2490 9.3552 9.3552 9.3891 9.3891 9.3944 9.3944 9.4755 9.4755 9.6545 9.6545 9.6905 9.6905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2241 ( 17454 PWs) bands (ev): -43.1040 -43.1040 -43.1040 -43.1040 -43.1037 -43.1037 -43.1036 -43.1036 -41.9183 -41.9183 -41.9182 -41.9182 -41.9179 -41.9179 -41.9178 -41.9178 -21.9963 -21.9963 -21.9963 -21.9963 -21.9935 -21.9935 -21.9933 -21.9933 -21.5096 -21.5096 -21.5096 -21.5096 -21.5083 -21.5083 -21.5080 -21.5080 -21.4492 -21.4492 -21.4485 -21.4485 -21.4419 -21.4419 -21.4417 -21.4417 -20.8969 -20.8969 -20.8954 -20.8954 -20.8906 -20.8906 -20.8892 -20.8892 -20.4062 -20.4062 -20.4059 -20.4059 -20.3974 -20.3974 -20.3968 -20.3968 -20.3741 -20.3741 -20.3722 -20.3722 -20.3694 -20.3694 -20.3676 -20.3676 -5.4158 -5.4158 -5.1359 -5.1359 -4.4493 -4.4493 -4.4436 -4.4436 -4.3442 -4.3442 -4.2688 -4.2688 -4.2197 -4.2197 -4.1841 -4.1841 -4.1580 -4.1580 -4.0767 -4.0767 -4.0720 -4.0720 -4.0558 -4.0558 2.8207 2.8207 2.9871 2.9871 3.0837 3.0837 3.2890 3.2890 3.3765 3.3765 3.4638 3.4638 3.6866 3.6866 3.6908 3.6908 3.9022 3.9022 4.0138 4.0138 4.1701 4.1701 4.2236 4.2236 4.4903 4.4903 4.5188 4.5188 4.6702 4.6702 4.6853 4.6853 4.7738 4.7738 4.8575 4.8575 4.9265 4.9265 5.0632 5.0632 5.0832 5.0832 5.1597 5.1597 5.1937 5.1937 5.3390 5.3390 5.3998 5.3998 5.6703 5.6703 5.6959 5.6959 5.9607 5.9607 6.0995 6.0995 6.1121 6.1121 6.3414 6.3414 6.3697 6.3697 6.5665 6.5665 6.6854 6.6854 6.7345 6.7345 6.8675 6.8675 8.7456 8.7456 8.7558 8.7558 8.7675 8.7675 8.8153 8.8153 8.8365 8.8365 8.8614 8.8614 9.1435 9.1435 9.1785 9.1785 9.1861 9.1861 9.2280 9.2280 9.2643 9.2643 9.3628 9.3628 9.5390 9.5390 9.5716 9.5716 9.5839 9.5839 9.6583 9.6583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2271-0.0000 ( 17482 PWs) bands (ev): -43.1040 -43.1040 -43.1039 -43.1039 -43.1037 -43.1037 -43.1037 -43.1037 -41.9183 -41.9183 -41.9181 -41.9181 -41.9180 -41.9180 -41.9178 -41.9178 -21.9962 -21.9960 -21.9957 -21.9956 -21.9942 -21.9941 -21.9936 -21.9935 -21.5098 -21.5097 -21.5091 -21.5091 -21.5088 -21.5087 -21.5080 -21.5079 -21.4486 -21.4483 -21.4473 -21.4471 -21.4432 -21.4430 -21.4427 -21.4425 -20.8967 -20.8966 -20.8939 -20.8939 -20.8922 -20.8921 -20.8895 -20.8894 -20.4053 -20.4049 -20.4046 -20.4043 -20.3991 -20.3988 -20.3980 -20.3977 -20.3753 -20.3749 -20.3732 -20.3729 -20.3687 -20.3684 -20.3668 -20.3665 -5.4105 -5.4104 -4.8011 -4.8007 -4.7314 -4.7312 -4.4925 -4.4924 -4.4418 -4.4418 -4.2550 -4.2549 -4.2261 -4.2255 -4.2242 -4.2217 -4.1696 -4.1696 -4.0819 -4.0783 -4.0278 -4.0265 -4.0247 -4.0245 2.7859 2.7876 3.1997 3.2013 3.3013 3.3041 3.3639 3.3646 3.5364 3.5377 3.6223 3.6232 3.6271 3.6335 3.7184 3.7199 3.7922 3.7927 3.9973 4.0020 4.2221 4.2270 4.3025 4.3060 4.3654 4.3657 4.4128 4.4170 4.4813 4.4824 4.6297 4.6324 4.7220 4.7295 4.7656 4.7717 4.8955 4.8964 4.9876 4.9897 5.1803 5.1821 5.2194 5.2201 5.4232 5.4301 5.4864 5.4873 5.5765 5.5821 5.6455 5.6539 5.7272 5.7292 5.8323 5.8330 5.8429 5.8482 5.9433 5.9458 6.0985 6.1063 6.1981 6.1996 6.3065 6.3103 6.3555 6.3561 6.7651 6.7664 7.0411 7.0435 8.6275 8.6280 8.8098 8.8133 8.8948 8.8954 8.9016 8.9049 8.9773 8.9809 8.9949 8.9950 9.0139 9.0152 9.1481 9.1586 9.1615 9.1671 9.2221 9.2356 9.2940 9.3007 9.3651 9.3678 9.4857 9.4869 9.6492 9.6510 9.6774 9.6778 9.7981 9.8012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2271 0.2241 ( 17490 PWs) bands (ev): -43.1040 -43.1040 -43.1039 -43.1039 -43.1037 -43.1037 -43.1037 -43.1037 -41.9182 -41.9182 -41.9182 -41.9182 -41.9180 -41.9180 -41.9179 -41.9179 -21.9960 -21.9959 -21.9958 -21.9957 -21.9940 -21.9939 -21.9937 -21.9936 -21.5096 -21.5095 -21.5093 -21.5092 -21.5086 -21.5085 -21.5082 -21.5081 -21.4483 -21.4480 -21.4477 -21.4474 -21.4431 -21.4429 -21.4428 -21.4426 -20.8960 -20.8959 -20.8946 -20.8945 -20.8915 -20.8915 -20.8902 -20.8901 -20.4050 -20.4047 -20.4047 -20.4044 -20.3988 -20.3985 -20.3982 -20.3979 -20.3739 -20.3735 -20.3721 -20.3719 -20.3700 -20.3696 -20.3684 -20.3681 -5.3083 -5.3081 -5.0409 -5.0406 -4.6685 -4.6682 -4.5262 -4.5258 -4.3191 -4.3191 -4.2574 -4.2573 -4.2183 -4.2174 -4.2044 -4.2038 -4.1674 -4.1670 -4.0759 -4.0744 -4.0666 -4.0661 -4.0316 -4.0315 2.9382 2.9398 3.1988 3.1988 3.2896 3.2906 3.3543 3.3544 3.3628 3.3630 3.4671 3.4685 3.6653 3.6653 3.7071 3.7102 3.9150 3.9159 3.9252 3.9256 4.1838 4.1840 4.3162 4.3173 4.3942 4.3957 4.5063 4.5090 4.5177 4.5213 4.6636 4.6668 4.7072 4.7120 4.7925 4.8031 4.9478 4.9537 5.0537 5.0604 5.1793 5.1918 5.1978 5.2014 5.3120 5.3251 5.3811 5.3814 5.4395 5.4425 5.6011 5.6048 5.7197 5.7228 5.8026 5.8038 5.9226 5.9253 6.1676 6.1680 6.2006 6.2142 6.2570 6.2617 6.3080 6.3096 6.4894 6.4896 6.6673 6.6696 6.7396 6.7414 8.6744 8.6754 8.7841 8.7859 8.8842 8.8856 8.9423 8.9429 8.9777 8.9791 8.9903 8.9904 9.0135 9.0144 9.1101 9.1124 9.2017 9.2062 9.2152 9.2160 9.2611 9.2627 9.4049 9.4076 9.4967 9.4988 9.6542 9.6548 9.7048 9.7059 9.7745 9.7762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4543 0.0000 ( 17506 PWs) bands (ev): -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -41.9182 -41.9182 -41.9182 -41.9182 -41.9180 -41.9180 -41.9180 -41.9180 -21.9953 -21.9953 -21.9951 -21.9951 -21.9946 -21.9946 -21.9944 -21.9944 -21.5094 -21.5094 -21.5094 -21.5094 -21.5085 -21.5085 -21.5084 -21.5084 -21.4459 -21.4459 -21.4455 -21.4455 -21.4451 -21.4451 -21.4447 -21.4447 -20.8944 -20.8944 -20.8944 -20.8944 -20.8917 -20.8917 -20.8916 -20.8916 -20.4024 -20.4024 -20.4020 -20.4020 -20.4010 -20.4010 -20.4006 -20.4006 -20.3742 -20.3742 -20.3738 -20.3738 -20.3681 -20.3681 -20.3677 -20.3677 -5.1108 -5.1108 -5.1105 -5.1105 -4.5976 -4.5976 -4.5971 -4.5971 -4.3794 -4.3794 -4.3784 -4.3784 -4.2323 -4.2323 -4.2313 -4.2313 -4.1292 -4.1292 -4.1281 -4.1281 -4.0231 -4.0231 -4.0226 -4.0226 3.0391 3.0391 3.0401 3.0401 3.5330 3.5330 3.5339 3.5339 3.6734 3.6734 3.6735 3.6735 3.7036 3.7036 3.7090 3.7090 3.9786 3.9786 3.9794 3.9794 4.1302 4.1302 4.1346 4.1346 4.4950 4.4950 4.5082 4.5082 4.5432 4.5432 4.5545 4.5545 4.7120 4.7120 4.7244 4.7244 4.8021 4.8021 4.8084 4.8084 4.9402 4.9402 4.9418 4.9418 5.3725 5.3725 5.3776 5.3776 5.6794 5.6794 5.6876 5.6876 5.8570 5.8570 5.8601 5.8601 5.9026 5.9026 5.9056 5.9056 6.0477 6.0477 6.0499 6.0499 6.3071 6.3071 6.3097 6.3097 6.7170 6.7170 6.7187 6.7187 8.6833 8.6833 8.6857 8.6857 8.8611 8.8611 8.8651 8.8651 8.9983 8.9983 9.0081 9.0081 9.1722 9.1722 9.1796 9.1796 9.2278 9.2278 9.2369 9.2369 9.2941 9.2941 9.3042 9.3042 9.6293 9.6293 9.6360 9.6360 9.7266 9.7266 9.7337 9.7337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4543 0.2241 ( 17504 PWs) bands (ev): -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -41.9181 -41.9181 -41.9181 -41.9181 -41.9180 -41.9180 -41.9180 -41.9180 -21.9951 -21.9951 -21.9949 -21.9949 -21.9948 -21.9948 -21.9946 -21.9946 -21.5092 -21.5092 -21.5091 -21.5091 -21.5087 -21.5087 -21.5086 -21.5086 -21.4457 -21.4457 -21.4454 -21.4453 -21.4453 -21.4453 -21.4450 -21.4449 -20.8939 -20.8938 -20.8936 -20.8936 -20.8925 -20.8924 -20.8923 -20.8922 -20.4021 -20.4019 -20.4017 -20.4015 -20.4014 -20.4013 -20.4010 -20.4008 -20.3728 -20.3728 -20.3724 -20.3723 -20.3697 -20.3697 -20.3693 -20.3693 -5.0218 -5.0217 -5.0215 -5.0214 -4.7944 -4.7941 -4.7940 -4.7936 -4.2792 -4.2792 -4.2791 -4.2790 -4.2145 -4.2141 -4.2140 -4.2125 -4.1189 -4.1185 -4.1179 -4.1175 -4.0433 -4.0431 -4.0421 -4.0418 3.1252 3.1258 3.1260 3.1268 3.3011 3.3017 3.3023 3.3030 3.6971 3.6978 3.6999 3.7004 3.8012 3.8062 3.8146 3.8167 4.0018 4.0027 4.0035 4.0067 4.1622 4.1671 4.1716 4.1721 4.3847 4.3883 4.3942 4.3986 4.5985 4.6039 4.6050 4.6104 4.7244 4.7283 4.7299 4.7363 4.8541 4.8559 4.8599 4.8715 5.0263 5.0335 5.0335 5.0471 5.2595 5.2646 5.2729 5.2760 5.5701 5.5702 5.5746 5.5779 5.6742 5.6746 5.6786 5.6820 6.0054 6.0109 6.0322 6.0356 6.1857 6.1963 6.2007 6.2040 6.3793 6.3806 6.3825 6.3841 6.5807 6.5845 6.6005 6.6118 8.7324 8.7350 8.7413 8.7420 8.8261 8.8273 8.8311 8.8314 9.0191 9.0214 9.0229 9.0240 9.1319 9.1342 9.1349 9.1376 9.2695 9.2723 9.2725 9.2731 9.3564 9.3569 9.3605 9.3611 9.6430 9.6456 9.6494 9.6519 9.7743 9.7760 9.7767 9.7791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17449 PWs) bands (ev): -43.1040 -43.1040 -43.1040 -43.1040 -43.1037 -43.1037 -43.1037 -43.1037 -41.9183 -41.9183 -41.9181 -41.9181 -41.9180 -41.9180 -41.9178 -41.9178 -21.9961 -21.9961 -21.9958 -21.9958 -21.9940 -21.9940 -21.9935 -21.9935 -21.5099 -21.5096 -21.5093 -21.5092 -21.5088 -21.5087 -21.5080 -21.5078 -21.4487 -21.4487 -21.4477 -21.4477 -21.4427 -21.4427 -21.4422 -21.4422 -20.8967 -20.8965 -20.8940 -20.8939 -20.8921 -20.8920 -20.8896 -20.8894 -20.4051 -20.4051 -20.4046 -20.4044 -20.3990 -20.3988 -20.3979 -20.3979 -20.3752 -20.3750 -20.3731 -20.3728 -20.3686 -20.3684 -20.3667 -20.3666 -5.3930 -5.3928 -4.8209 -4.8207 -4.5737 -4.5735 -4.4468 -4.4467 -4.4388 -4.4381 -4.4355 -4.4353 -4.2452 -4.2446 -4.1711 -4.1678 -4.1626 -4.1625 -4.1157 -4.1149 -4.0656 -4.0654 -4.0229 -4.0214 2.9038 2.9042 2.9803 2.9825 3.1122 3.1124 3.2494 3.2499 3.4268 3.4276 3.4778 3.4785 3.6132 3.6177 3.6751 3.6761 3.9022 3.9070 4.0200 4.0206 4.0827 4.0836 4.1596 4.1605 4.4809 4.4925 4.5378 4.5579 4.6035 4.6116 4.7326 4.7400 4.7920 4.7945 4.8481 4.8738 5.0921 5.0942 5.1643 5.1653 5.3236 5.3291 5.3865 5.3872 5.4065 5.4198 5.4901 5.4956 5.5744 5.5744 5.7073 5.7168 5.7214 5.7307 5.8216 5.8329 5.9318 5.9379 5.9922 6.0029 6.0791 6.0843 6.1204 6.1283 6.3273 6.3341 6.3675 6.3677 6.6667 6.6671 6.9603 6.9633 8.6415 8.6433 8.7712 8.7718 8.8588 8.8591 8.8938 8.8959 8.9031 8.9085 8.9676 8.9710 9.0936 9.0973 9.1108 9.1143 9.2261 9.2269 9.2506 9.2518 9.3233 9.3254 9.3548 9.3601 9.4959 9.4969 9.5044 9.5074 9.6750 9.6757 9.7336 9.7346 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2241 ( 17460 PWs) bands (ev): -43.1040 -43.1040 -43.1040 -43.1040 -43.1037 -43.1037 -43.1037 -43.1037 -41.9182 -41.9182 -41.9182 -41.9182 -41.9180 -41.9180 -41.9179 -41.9179 -21.9961 -21.9961 -21.9958 -21.9958 -21.9939 -21.9939 -21.9936 -21.9936 -21.5097 -21.5095 -21.5093 -21.5092 -21.5086 -21.5086 -21.5083 -21.5081 -21.4485 -21.4485 -21.4479 -21.4479 -21.4427 -21.4427 -21.4422 -21.4422 -20.8961 -20.8959 -20.8946 -20.8944 -20.8915 -20.8915 -20.8902 -20.8901 -20.4050 -20.4049 -20.4045 -20.4044 -20.3987 -20.3985 -20.3981 -20.3981 -20.3737 -20.3736 -20.3721 -20.3718 -20.3699 -20.3696 -20.3682 -20.3682 -5.2927 -5.2924 -5.0338 -5.0335 -4.5208 -4.5206 -4.4377 -4.4373 -4.4336 -4.4334 -4.3574 -4.3573 -4.2803 -4.2795 -4.1743 -4.1724 -4.1443 -4.1437 -4.1109 -4.1098 -4.0642 -4.0641 -4.0415 -4.0408 2.9276 2.9287 2.9565 2.9567 3.2399 3.2400 3.2508 3.2509 3.3160 3.3164 3.4552 3.4555 3.5633 3.5647 3.5857 3.5863 3.9562 3.9567 4.0880 4.0890 4.1991 4.2003 4.3036 4.3037 4.4730 4.4732 4.5696 4.5712 4.6651 4.6676 4.7468 4.7519 4.7791 4.7853 4.8619 4.8644 4.8674 4.8683 5.0548 5.0616 5.0801 5.0809 5.2407 5.2428 5.3387 5.3438 5.4702 5.4705 5.7161 5.7214 5.7545 5.7550 5.8408 5.8463 5.8528 5.8633 5.9718 5.9736 6.0197 6.0212 6.1604 6.1629 6.2716 6.2721 6.3508 6.3529 6.4981 6.4991 6.6051 6.6060 6.7240 6.7248 8.6443 8.6452 8.7141 8.7150 8.8421 8.8502 8.8891 8.8970 8.9551 8.9602 8.9972 8.9999 9.0712 9.0783 9.1002 9.1039 9.1544 9.1598 9.1730 9.1766 9.2710 9.2764 9.4543 9.4574 9.5890 9.5902 9.6155 9.6198 9.7230 9.7232 9.7701 9.7719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2271-0.0000 ( 17496 PWs) bands (ev): -43.1040 -43.1040 -43.1039 -43.1039 -43.1037 -43.1037 -43.1037 -43.1037 -41.9182 -41.9182 -41.9181 -41.9181 -41.9180 -41.9180 -41.9179 -41.9179 -21.9960 -21.9959 -21.9955 -21.9953 -21.9944 -21.9943 -21.9938 -21.9937 -21.5099 -21.5097 -21.5093 -21.5092 -21.5089 -21.5086 -21.5081 -21.5079 -21.4480 -21.4477 -21.4470 -21.4467 -21.4437 -21.4435 -21.4431 -21.4429 -20.8960 -20.8958 -20.8937 -20.8935 -20.8927 -20.8923 -20.8902 -20.8901 -20.4045 -20.4042 -20.4040 -20.4036 -20.3999 -20.3995 -20.3990 -20.3986 -20.3748 -20.3745 -20.3733 -20.3730 -20.3685 -20.3682 -20.3671 -20.3669 -5.2914 -5.2911 -4.7641 -4.7637 -4.6793 -4.6788 -4.5139 -4.5131 -4.4305 -4.4298 -4.3794 -4.3781 -4.2420 -4.2408 -4.2106 -4.2073 -4.1609 -4.1595 -4.1324 -4.1306 -4.1104 -4.1065 -4.0359 -4.0347 2.9426 2.9454 3.1899 3.1932 3.2326 3.2363 3.2617 3.2636 3.3723 3.3743 3.5376 3.5377 3.6819 3.6843 3.7888 3.7937 3.8556 3.8603 4.0372 4.0428 4.1102 4.1172 4.2885 4.2945 4.4891 4.4950 4.6121 4.6176 4.6207 4.6284 4.6992 4.7185 4.7593 4.7704 4.7800 4.7973 4.9983 5.0022 5.0213 5.0247 5.1816 5.1941 5.2702 5.2832 5.3513 5.3605 5.5216 5.5262 5.5631 5.5685 5.5974 5.6031 5.6308 5.6379 5.7464 5.7487 5.8625 5.8771 6.0024 6.0191 6.1195 6.1296 6.1375 6.1507 6.2334 6.2428 6.3919 6.3996 6.5509 6.5527 6.9541 6.9555 8.6170 8.6175 8.7320 8.7332 8.8662 8.8705 8.9166 8.9247 8.9562 8.9623 8.9834 8.9886 9.0581 9.0595 9.1592 9.1707 9.1925 9.1957 9.2475 9.2543 9.2595 9.2658 9.3151 9.3184 9.4412 9.4450 9.5538 9.5588 9.6738 9.6750 9.7424 9.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2271 0.2241 ( 17483 PWs) bands (ev): -43.1039 -43.1039 -43.1039 -43.1039 -43.1037 -43.1037 -43.1037 -43.1037 -41.9182 -41.9182 -41.9181 -41.9181 -41.9180 -41.9180 -41.9179 -41.9179 -21.9959 -21.9958 -21.9955 -21.9954 -21.9943 -21.9942 -21.9939 -21.9939 -21.5097 -21.5095 -21.5092 -21.5091 -21.5089 -21.5087 -21.5084 -21.5082 -21.4478 -21.4475 -21.4472 -21.4469 -21.4436 -21.4434 -21.4431 -21.4430 -20.8954 -20.8952 -20.8941 -20.8940 -20.8921 -20.8920 -20.8909 -20.8907 -20.4043 -20.4041 -20.4039 -20.4036 -20.3996 -20.3993 -20.3991 -20.3988 -20.3734 -20.3731 -20.3721 -20.3718 -20.3699 -20.3696 -20.3686 -20.3684 -5.1953 -5.1950 -4.9499 -4.9496 -4.6361 -4.6356 -4.5176 -4.5169 -4.4393 -4.4389 -4.3360 -4.3352 -4.2594 -4.2583 -4.2270 -4.2255 -4.1656 -4.1636 -4.1097 -4.1088 -4.0730 -4.0724 -4.0387 -4.0379 3.0512 3.0531 3.1798 3.1817 3.2242 3.2252 3.2690 3.2696 3.3216 3.3234 3.4915 3.4924 3.6817 3.6831 3.7110 3.7151 3.9424 3.9454 4.0538 4.0627 4.1312 4.1362 4.3294 4.3360 4.4181 4.4208 4.5251 4.5320 4.6069 4.6127 4.6868 4.6901 4.7907 4.7928 4.9095 4.9164 5.0138 5.0227 5.0407 5.0440 5.1257 5.1397 5.1814 5.1877 5.2916 5.2935 5.4635 5.4696 5.4847 5.4890 5.6775 5.6849 5.7256 5.7363 5.8051 5.8115 5.8586 5.8613 5.9553 5.9589 6.1591 6.1634 6.2707 6.2737 6.3704 6.3791 6.4634 6.4684 6.4814 6.4884 6.6512 6.6550 8.6764 8.6797 8.7515 8.7535 8.8267 8.8314 8.8918 8.8945 8.9619 8.9669 8.9913 8.9943 9.0414 9.0433 9.1009 9.1056 9.1907 9.1953 9.2308 9.2345 9.3312 9.3344 9.4198 9.4230 9.5167 9.5197 9.6401 9.6434 9.6797 9.6809 9.7630 9.7648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4543 0.0000 ( 17496 PWs) bands (ev): -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -41.9182 -41.9182 -41.9182 -41.9182 -41.9180 -41.9180 -41.9180 -41.9180 -21.9953 -21.9953 -21.9952 -21.9952 -21.9945 -21.9945 -21.9944 -21.9944 -21.5097 -21.5097 -21.5096 -21.5096 -21.5084 -21.5084 -21.5083 -21.5083 -21.4459 -21.4459 -21.4457 -21.4457 -21.4449 -21.4449 -21.4447 -21.4447 -20.8944 -20.8944 -20.8944 -20.8944 -20.8917 -20.8917 -20.8917 -20.8917 -20.4030 -20.4030 -20.4028 -20.4028 -20.4006 -20.4006 -20.4004 -20.4004 -20.3739 -20.3739 -20.3736 -20.3736 -20.3679 -20.3679 -20.3676 -20.3676 -5.0227 -5.0227 -5.0224 -5.0224 -4.5879 -4.5879 -4.5874 -4.5874 -4.3631 -4.3631 -4.3615 -4.3615 -4.2842 -4.2842 -4.2821 -4.2821 -4.1615 -4.1615 -4.1591 -4.1591 -4.0830 -4.0830 -4.0817 -4.0817 3.0482 3.0482 3.0502 3.0502 3.4288 3.4288 3.4326 3.4326 3.4602 3.4602 3.4628 3.4628 3.8909 3.8909 3.8970 3.8970 4.1020 4.1020 4.1055 4.1055 4.2426 4.2426 4.2471 4.2471 4.5076 4.5076 4.5120 4.5120 4.6450 4.6450 4.6567 4.6567 4.7003 4.7003 4.7069 4.7069 4.8669 4.8669 4.8793 4.8793 4.9998 4.9998 5.0024 5.0024 5.3106 5.3106 5.3182 5.3182 5.6083 5.6083 5.6261 5.6261 5.6669 5.6669 5.6831 5.6831 5.9291 5.9291 5.9366 5.9366 6.0711 6.0711 6.0814 6.0814 6.3243 6.3243 6.3286 6.3286 6.7554 6.7554 6.7613 6.7613 8.6429 8.6429 8.6459 8.6459 8.8480 8.8480 8.8556 8.8556 8.9524 8.9524 8.9598 8.9598 9.1440 9.1440 9.1482 9.1482 9.1794 9.1794 9.1852 9.1852 9.3029 9.3029 9.3068 9.3068 9.5638 9.5638 9.5678 9.5679 9.6598 9.6598 9.6652 9.6652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4543 0.2241 ( 17488 PWs) bands (ev): -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -41.9181 -41.9181 -41.9181 -41.9181 -41.9180 -41.9180 -41.9180 -41.9180 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5.7041 5.8157 5.8178 5.8941 5.8973 5.9338 5.9418 6.0728 6.0889 6.1620 6.1858 6.3406 6.3407 6.3886 6.3915 6.5017 6.5235 6.5237 6.5412 8.7110 8.7158 8.7731 8.7737 8.8270 8.8294 8.8417 8.8463 8.9913 8.9928 8.9952 8.9973 9.0690 9.0725 9.0752 9.0789 9.2359 9.2374 9.2626 9.2668 9.3129 9.3180 9.3421 9.3434 9.5720 9.5741 9.6173 9.6229 9.6743 9.6749 9.6977 9.6996 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4543 0.0000 ( 17516 PWs) bands (ev): -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -41.9182 -41.9182 -41.9182 -41.9182 -41.9180 -41.9180 -41.9180 -41.9180 -21.9954 -21.9954 -21.9954 -21.9954 -21.9944 -21.9944 -21.9944 -21.9944 -21.5099 -21.5099 -21.5099 -21.5099 -21.5082 -21.5082 -21.5082 -21.5082 -21.4458 -21.4458 -21.4458 -21.4458 -21.4447 -21.4447 -21.4447 -21.4447 -20.8945 -20.8945 -20.8945 -20.8945 -20.8917 -20.8917 -20.8917 -20.8917 -20.4034 -20.4034 -20.4034 -20.4034 -20.4004 -20.4004 -20.4004 -20.4004 -20.3736 -20.3736 -20.3736 -20.3736 -20.3676 -20.3676 -20.3676 -20.3676 -4.8721 -4.8721 -4.8721 -4.8721 -4.6718 -4.6718 -4.6718 -4.6718 -4.3126 -4.3126 -4.3126 -4.3126 -4.2954 -4.2954 -4.2954 -4.2954 -4.2033 -4.2033 -4.2033 -4.2033 -4.1707 -4.1707 -4.1707 -4.1707 2.9570 2.9570 2.9570 2.9570 3.3354 3.3354 3.3354 3.3354 3.7575 3.7575 3.7575 3.7575 3.8256 3.8256 3.8256 3.8256 4.0830 4.0830 4.0830 4.0830 4.2876 4.2876 4.2876 4.2876 4.4628 4.4628 4.4628 4.4628 4.6406 4.6406 4.6406 4.6406 4.7090 4.7090 4.7090 4.7090 4.9877 4.9877 4.9877 4.9877 5.2095 5.2095 5.2095 5.2095 5.4332 5.4332 5.4332 5.4332 5.5211 5.5211 5.5211 5.5211 5.6670 5.6670 5.6670 5.6670 5.7708 5.7708 5.7708 5.7708 6.0392 6.0392 6.0392 6.0392 6.2550 6.2550 6.2550 6.2550 6.8032 6.8032 6.8032 6.8032 8.5241 8.5241 8.5241 8.5241 8.9025 8.9025 8.9025 8.9025 9.0138 9.0138 9.0138 9.0138 9.1693 9.1694 9.1694 9.1694 9.2199 9.2199 9.2199 9.2199 9.3145 9.3145 9.3145 9.3145 9.4468 9.4468 9.4468 9.4468 9.4906 9.4906 9.4906 9.4906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4543 0.2241 ( 17476 PWs) bands (ev): -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -43.1038 -41.9181 -41.9181 -41.9181 -41.9181 -41.9180 -41.9180 -41.9180 -41.9180 -21.9952 -21.9952 -21.9952 -21.9952 -21.9946 -21.9946 -21.9946 -21.9946 -21.5095 -21.5095 -21.5095 -21.5095 -21.5086 -21.5086 -21.5086 -21.5086 -21.4456 -21.4456 -21.4456 -21.4456 -21.4449 -21.4449 -21.4449 -21.4449 -20.8940 -20.8940 -20.8940 -20.8940 -20.8921 -20.8921 -20.8921 -20.8921 -20.4033 -20.4033 -20.4033 -20.4033 -20.4004 -20.4004 -20.4004 -20.4004 -20.3722 -20.3722 -20.3722 -20.3722 -20.3690 -20.3690 -20.3690 -20.3690 -4.8094 -4.8094 -4.7938 -4.7938 -4.6977 -4.6977 -4.6658 -4.6658 -4.4464 -4.4464 -4.4168 -4.4168 -4.3934 -4.3934 -4.3880 -4.3880 -4.1167 -4.1167 -4.1158 -4.1158 -4.1085 -4.1085 -4.1008 -4.1008 3.1007 3.1007 3.1289 3.1289 3.3026 3.3026 3.3070 3.3070 3.6501 3.6501 3.6657 3.6657 3.6871 3.6871 3.7351 3.7351 4.1127 4.1127 4.1192 4.1192 4.1681 4.1681 4.2660 4.2660 4.4290 4.4290 4.5227 4.5227 4.5804 4.5804 4.5997 4.5997 4.7921 4.7921 4.8560 4.8560 4.9642 4.9642 5.0484 5.0484 5.1924 5.1924 5.2469 5.2469 5.3435 5.3435 5.4354 5.4354 5.5209 5.5209 5.5259 5.5259 5.6506 5.6506 5.6661 5.6661 5.9996 5.9996 6.0244 6.0244 6.0902 6.0902 6.1062 6.1062 6.2394 6.2394 6.3079 6.3079 6.4196 6.4196 6.4877 6.4877 8.5983 8.5983 8.6666 8.6666 8.7730 8.7730 8.8229 8.8229 9.0959 9.0959 9.1116 9.1116 9.1695 9.1695 9.2134 9.2134 9.2293 9.2293 9.2410 9.2410 9.2620 9.2620 9.2792 9.2792 9.4301 9.4301 9.5289 9.5289 9.5835 9.5835 9.6438 9.6438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1734 ev ! total energy = -1036.91892654 Ry Harris-Foulkes estimate = -1036.91892655 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.70208648 Ry hartree contribution = 216.70764000 Ry xc contribution = -201.01348226 Ry ewald contribution = -716.91099781 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Sc2S3.save init_run : 17.16s CPU 11.37s WALL ( 1 calls) electrons : 767.63s CPU 589.23s WALL ( 1 calls) Called by init_run: wfcinit : 15.04s CPU 10.04s WALL ( 1 calls) potinit : 0.23s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 617.15s CPU 509.56s WALL ( 18 calls) sum_band : 130.64s CPU 68.33s WALL ( 18 calls) v_of_rho : 0.88s CPU 0.45s WALL ( 19 calls) v_h : 0.06s CPU 0.03s WALL ( 19 calls) v_xc : 0.82s CPU 0.42s WALL ( 19 calls) newd : 18.18s CPU 10.27s WALL ( 19 calls) mix_rho : 0.97s CPU 0.52s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.08s CPU 1.13s WALL ( 666 calls) cegterg : 583.95s CPU 492.39s WALL ( 324 calls) Called by sum_band: sum_band:bec : 27.18s CPU 13.79s WALL ( 324 calls) addusdens : 6.12s CPU 3.94s WALL ( 18 calls) Called by *egterg: h_psi : 345.00s CPU 251.09s WALL ( 2020 calls) s_psi : 45.56s CPU 44.93s WALL ( 2020 calls) g_psi : 0.32s CPU 0.36s WALL ( 1678 calls) cdiaghg : 143.03s CPU 143.78s WALL ( 2002 calls) cegterg:over : 22.48s CPU 22.36s WALL ( 1678 calls) cegterg:upda : 17.91s CPU 17.96s WALL ( 1678 calls) cegterg:last : 8.13s CPU 8.15s WALL ( 369 calls) cdiaghg:chol : 7.45s CPU 7.65s WALL ( 2002 calls) cdiaghg:inve : 5.92s CPU 5.99s WALL ( 2002 calls) cdiaghg:para : 12.22s CPU 12.46s WALL ( 4004 calls) Called by h_psi: h_psi:vloc : 256.04s CPU 175.33s WALL ( 2020 calls) h_psi:vnl : 88.03s CPU 75.05s WALL ( 2020 calls) add_vuspsi : 43.96s CPU 39.26s WALL ( 2020 calls) General routines calbec : 73.63s CPU 50.85s WALL ( 2344 calls) fft : 2.82s CPU 1.51s WALL ( 573 calls) ffts : 0.25s CPU 0.12s WALL ( 148 calls) fftw : 298.80s CPU 194.47s WALL ( 842992 calls) interpolate : 0.60s CPU 0.31s WALL ( 148 calls) Parallel routines fft_scatter : 197.70s CPU 138.19s WALL ( 843713 calls) PWSCF : 13m17.34s CPU 10m19.49s WALL This run was terminated on: 16:48:25 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=